pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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34
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1,
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45
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0.8058309327689746... | [
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8.259458... | [
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44
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47,
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46
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35
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] | alex<agm005099151> | C2 | Ag-Cl-Cs-Tl | 0.021444 | null | null | 0.003102 | 3,946.063965 | 13.298365 |
[
[
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[
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[
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67,
33,
15
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1,
1,
1
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[
[
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40,
30,
49
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1,
1,
1
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[
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[
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67,
68,
44
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1,
1
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[
[
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25,
23,
27
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1,
1,
1
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[
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67,
49,
50
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1,
1
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[
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33
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1,
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[
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35
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[
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15
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6
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1,
1
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[
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30,
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45
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67,
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47
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1,
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[
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17
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1,
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2.05... | [
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78
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1,
1,
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8.33607957636... | [
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45,
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45
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27,
27,
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1,
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4.5545477872... | [
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2.5175739239940... | [
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32,
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5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002256803> | R-3 | B-Ge-Mn-O | 0.037263 | null | null | 0.052356 | 1,338.301136 | 134.810303 |
[
[
0,
0,
4.33196366
],
[
2.270331603390918,
2.7568732497616577,
6.9382424402571745
],
[
3.086814786405781,
3.3800089549073586,
3.206710595544818
],
[
0,
0,
0
],
[
0.8946765153649737,
4.513415982671542,
2.7895189559631026
],
[
3.21097... | [
[
4.330653329842962,
0,
0.44239827205331267
],
[
1.0264930599537376,
6.136882204669017,
1.038627443748679
],
[
0,
0,
8.66392732
]
] | [
55,
80,
80,
83,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004882253> | P-1 | Bi-Cs-F-Hg | 0.044259 | null | null | 0.00009 | 3,936.027972 | 42.694218 |
[
[
3.0491505150000004,
-1.8353510451936248,
3.1789212600000005
],
[
0,
0,
0
],
[
6.09830103,
1.8353510451936235,
3.17892126
],
[
1.2155586106932426,
0.3062927610657524,
4.3640666887384745
],
[
4.882742419306757,
3.626246235724079,
2.44729065... | [
[
6.09830103,
0,
3.7341324183132535e-16
],
[
-3.371485174212182e-16,
5.506053135580873,
3.178921260000001
],
[
3.371485174212182e-16,
-5.506053135580873,
3.178921259999999
]
] | [
55,
80,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005072682> | P312 | Bi-Cs-F-Hg | 0.014163 | null | null | 0.000028 | 4,332.484189 | 36.738136 |
[
[
-1.0698164177000526,
3.0829465080608482,
-1.7944260201175852
],
[
3.2382740271677855,
0,
-1.8275192138994434
],
[
0.953337555926083,
1.6604173998008023,
1.9734695652786804
],
[
3.383577663009383,
4.505475616320894,
-1.6791631833127374
],
[
1.3111... | [
[
6.476548054335571,
0,
-3.6550384277988868
],
[
-2.1396328354001053,
6.1658930161216965,
-3.5888520402351705
],
[
0,
0,
7.53819685
]
] | [
12,
25,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004956187> | P-1 | Br-In-Mg-Mn | 0.064007 | null | null | 0.016625 | 4,919.857415 | 14.329956 |
[
[
2.067682765,
0,
5.5984788566368655
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[
-1.2660905399046992e-16,
2.067682765,
2.4827366433631353
],
[
-1.2660905399046992e-16,
2.067682765,
6.740715513871096
],
[
2.067682765,
0,
1.3404999861289053
],
[
2.067682765,
2.067682765,
2.5321810... | [
[
4.13536553,
0,
2.5321810798093984e-16
],
[
-2.5321810798093984e-16,
4.13536553,
2.5321810798093984e-16
],
[
0,
0,
8.0812155
]
] | [
58,
58,
33,
33,
44,
44,
9,
9
] | [
1,
1,
1
] | alex<agm005202967> | P4/nmm | As-Ce-F-Ru | 0.009124 | null | null | 0.001081 | 4,688.377975 | 105.81131 |
[
[
-1.6006737691273416e-16,
2.614098645,
1.6006737691273416e-16
],
[
0,
0,
2.614098645
],
[
2.498378735,
0,
1.5298157604377819e-16
],
[
0,
0,
0
],
[
2.498378735,
2.614098645,
2.6140986450000003
]
] | [
[
4.99675747,
0,
3.0596315208755637e-16
],
[
-3.201347538254683e-16,
5.22819729,
3.201347538254683e-16
],
[
0,
0,
5.22819729
]
] | [
57,
57,
12,
27,
47
] | [
1,
1,
1
] | alex<agm001620549> | P4/mmm | Ag-Co-La-Mg | 0.088594 | null | null | 0.000006 | 2,523.902258 | 55.07922 |
[
[
2.32857628,
0,
4.12136802
],
[
-2.33267731446281e-16,
3.8095511556261137,
2.7880359284548013
],
[
2.3285762799999996,
3.8095511556261137,
-1.3333320915451987
],
[
0,
0,
0
],
[
2.32857628,
1.8342890527919922,
1.1958527678293773
],
[
... | [
[
4.65715256,
0,
2.851683487872451e-16
],
[
-4.66535462892562e-16,
7.619102311252227,
-2.666664183090398
],
[
0,
0,
8.24273604
]
] | [
38,
38,
65,
58,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm004847086> | P2/m | Bi-Ce-Sr-Tb | 0.0517 | null | null | 0.001354 | 4,936.851795 | 41.115295 |
[
[
-5.90305764571288,
-3.585753193653582,
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[
-4.169887899521193,
-2.532956604912139,
-11.676346928547229
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[
-8.680073341739602,
-5.272623540936359,
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],
[
-1.3928722034944698,
-0.8460862576293624,
-8.314225891301508
... | [
[
-3.178098306531596,
-6.118709798565721,
-1.9271517269832155
],
[
-6.894847238702477,
0,
-1.9271517269832155
],
[
0,
0,
-13.2975602
]
] | [
20,
20,
81,
81,
81,
81,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004966633> | R-3m | Ca-Cl-Ni-Tl | 0.080961 | null | null | 0.003516 | 4,337.648003 | 13.726857 |
[
[
2.09588234,
0,
2.649222670712032
],
[
-1.2833577995352325e-16,
2.09588234,
7.748463729287968
],
[
2.09588234,
2.09588234,
5.1988432
],
[
0,
0,
5.1988432
],
[
2.09588234,
0,
8.987163504914367
],
[
-1.2833577995352325e-16,
2.095... | [
[
4.19176468,
0,
2.566715599070465e-16
],
[
-2.566715599070465e-16,
4.19176468,
2.566715599070465e-16
],
[
0,
0,
10.3976864
]
] | [
20,
20,
30,
33,
33,
33,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm004534932> | P-4m2 | As-Ca-Ir-Zn | 0.027788 | null | null | 0.000184 | 7,145.615186 | 125.664856 |
[
[
2.648024195,
2.648024195,
3.4225818504572074
],
[
2.648024195,
2.648024195,
12.254313589542793
],
[
2.648024195,
2.648024195,
7.83844772
],
[
0,
0,
5.657622410594202
],
[
0,
0,
10.019273029405797
],
[
0,
0,
0
],
[
... | [
[
5.29604839,
0,
3.2428943544714967e-16
],
[
-3.2428943544714967e-16,
5.29604839,
3.2428943544714967e-16
],
[
0,
0,
15.67689544
]
] | [
55,
55,
81,
47,
47,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004661286> | P4/mmm | Ag-Cl-Cs-Tl | 0.032105 | null | null | 0 | 3,671.553519 | 14.869394 |
[
[
-7.149938950149607,
-4.698573142801997,
-7.898019932935444
],
[
-4.219230091080657,
-2.7726616027733764,
-6.470233286834897
],
[
-3.042229567673383,
-0.05538272514411906,
-9.06095882719279
],
[
-1.2579921626327548,
-2.770502428698654,
-9.060958827192792
... | [
[
-2.354597477420556,
-5.446820399897621,
-2.6958797060606727
],
[
-5.933968465488852,
0,
-2.6958797060606727
],
[
0,
0,
-7.87864329
]
] | [
37,
37,
72,
72,
72,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004670357> | R3m | Ag-Hf-O-Rb | 0.082915 | null | null | 0.003985 | 2,794.158229 | 79.608154 |
[
[
-1.2548480980059464,
-2.6421505637094507,
-3.3754056150208616
],
[
-2.4772121627794483,
-3.5495841223867406,
-1.1012896417251874
],
[
-3.488361091105456,
-1.3782786561152107,
-2.4250054145202373
],
[
-4.909279950004901,
-3.8204267974194632,
-2.5166281892... | [
[
0.30567434087599693,
-6.462577361128914,
0.29218139784325414
],
[
-6.469802388886845,
0,
0.29218139784325414
],
[
0,
0,
-6.4763966
]
] | [
42,
42,
42,
42,
42,
42,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003700823> | R-3 | Mo-Pd-S | 0.096521 | null | null | -0.000258 | 4,430.919048 | 80.496208 |
[
[
-0.6838284807181194,
-0.4056433045202769,
-7.099125943182666
],
[
-5.352438640942897,
-3.175037248045064,
-5.026239296341705
],
[
-3.0181335608305075,
-1.7903402762826703,
-6.062682619762186
],
[
-1.6574340008786963,
-0.9831807596470047,
-2.3000058863512... | [
[
-1.9561135274964325,
-3.5806805525653407,
-0.827747589762186
],
[
-4.0801535941645835,
0,
-0.827747589762186
],
[
0,
0,
-10.46987006
]
] | [
60,
60,
34,
17,
17
] | [
1,
1,
1
] | alex<agm002261969> | R-3m | Cl-Nd-Se | 0.09082 | null | null | -0.000031 | 2,625.033421 | 42.624931 |
[
[
-0.21071987737557657,
-0.12747770083813423,
-7.116287495504717
],
[
-4.834156018525549,
-2.9244848773146437,
-5.656173818323248
],
[
-3.4711637224201795,
-2.099925152187632,
-2.8431391810583
],
[
-2.514851564455613,
-1.5213918087783875,
-6.41456268603818... | [
[
-1.8330691062189042,
-3.4981194891724465,
-1.0574957118908284
],
[
-3.9493014963031463,
0,
-1.0574957118908284
],
[
0,
0,
-7.90323749
]
] | [
58,
66,
80,
77
] | [
1,
1,
1
] | alex<agm005200989> | R3m | Ce-Dy-Hg-Ir | 0.057728 | null | null | 0.004262 | 4,758.41797 | 76.41835 |
[
[
2.31295866,
2.31295866,
4.6915727381628525
],
[
0,
0,
9.387929843162851
],
[
2.31295866,
2.31295866,
7.828312573296292
],
[
0,
0,
3.1319554682962916
],
[
2.31295866,
2.31295866,
1.5552930520985608
],
[
0,
0,
6.251650157098... | [
[
4.62591732,
0,
2.832557419529151e-16
],
[
-2.832557419529151e-16,
4.62591732,
2.832557419529151e-16
],
[
0,
0,
9.39271421
]
] | [
25,
25,
50,
50,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005101805> | P4_2nm | Mn-O-Rh-Sn | 0.090636 | null | null | 0.039868 | 3,113.855462 | 187.010834 |
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