property_id stringlengths 28 28 | property_hash stringlengths 128 128 | last_modified timestamp[us]date 2026-05-21 20:44:28 2026-05-21 20:46:58 | dataset_id stringclasses 1
value | multiplicity int32 1 1 | software stringclasses 1
value | method stringclasses 1
value | energy float64 -29,934,406.23 -12.52 | atomic_forces listlengths 1 200 | cauchy_stress listlengths 3 3 ⌀ | cauchy_stress_volume_normalized bool 1
class | electronic_band_gap float64 | electronic_band_gap_type stringclasses 0
values | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 -1,314.06 225 | max_force_norm float64 0 99.9 | mean_force_norm float64 0 93.4 | energy_above_hull float64 | configuration_id stringlengths 28 28 | configuration_hash stringlengths 128 128 | structure_hash stringlengths 128 128 | cell listlengths 3 3 | positions listlengths 1 200 | pbc listlengths 3 3 | chemical_formula_hill stringlengths 1 71 | chemical_formula_reduced stringlengths 1 71 | chemical_formula_anonymous stringlengths 1 51 | elements listlengths 1 34 | elements_ratios listlengths 1 34 | atomic_numbers listlengths 1 200 | nsites int32 1 200 | nelements int32 1 34 | nperiodic_dimensions int32 0 3 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringlengths 696 711 | has_forces bool 1
class | has_stress bool 2
classes | element_filter stringlengths 3 97 |
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PO_6a740257495d76b5512898076 | 6a740257495d76b55128980765e53490770393d9b03637f14cfa5ce61b595efafb5d9b4aa31a077d8218668ca57f1ba52863f2309a355f8699f10058b7b2726a | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -12.515963 | [
[
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false,
false,
false
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"H"
] | [
1
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1
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0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__0"
] | null | {"frame_id": 0, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,H, |
PO_4c5c031af27930da696266500 | 4c5c031af27930da696266500cf521c894601462b80d2643bcf09772ada50a43f35a426557d3d8dd84dd57ae62d5712391d87ed10e70d251237aaa0a67891a6c | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -78.725744 | [
[
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0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a77d9611d4cded3889477cdba | a77d9611d4cded3889477cdbac35941ace253ea48d53c8b5f3bf4c24f270f20830daf0685f7af183664bd3c75e62d0d10127a3e1e07c6b598f4211519b536f05 | a77d9611d4cded3889477cdbac35941ace253ea48d53c8b5f3bf4c24f270f20830daf0685f7af183664bd3c75e62d0d10127a3e1e07c6b598f4211519b536f05 | [
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] | [
false,
false,
false
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"He"
] | [
1
] | [
2
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0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__1"
] | null | {"frame_id": 1, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,He, |
PO_620f65d67995c46a12af75c1f | 620f65d67995c46a12af75c1fd5d1ef02687eaceedea69eed43e3c5681fbad0c96c92ce8c4422f7c677e77677262937c09781d80331ed26125f0aca06c12f5d7 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -202.802386 | [
[
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0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_28be968084d37055b251905d1 | 28be968084d37055b251905d17b85f1c34bdfcf17b98b7a5ca771a76d4bd33e40b8fb1dcec91742fa9f96dc00cdf205bd1f596a3b886123ec36e2055a82ba70f | 28be968084d37055b251905d17b85f1c34bdfcf17b98b7a5ca771a76d4bd33e40b8fb1dcec91742fa9f96dc00cdf205bd1f596a3b886123ec36e2055a82ba70f | [
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[
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[
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] | [
false,
false,
false
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"Li"
] | [
1
] | [
3
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__2"
] | null | {"frame_id": 2, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,Li, |
PO_436cc21bc97b44309bd600b7a | 436cc21bc97b44309bd600b7ac2fb957bcd1dd0d359e187a2b431cc62427d438ed36f1207cff16e50c742985871c60cf67b8c46e2fb35c387d1cc92122a159f5 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -398.208273 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b808eaffb19a8e69c6cd6b429 | b808eaffb19a8e69c6cd6b4297d0c6c23b25b1e6acd1054b4014995f1eb48c4a32ad9b7bb13467f297a39e50b150dbe4db34071df4c8de444e539e5122400040 | b808eaffb19a8e69c6cd6b4297d0c6c23b25b1e6acd1054b4014995f1eb48c4a32ad9b7bb13467f297a39e50b150dbe4db34071df4c8de444e539e5122400040 | [
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false,
false,
false
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"Be"
] | [
1
] | [
4
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__3"
] | null | {"frame_id": 3, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,Be, |
PO_312c692b8be5a41b234301f2f | 312c692b8be5a41b234301f2f13f49c84ac05f3d93dd174e4834e4c5e3e2d2f186db168135ed0d4c95d744f437aa4a3fd056eda49de50e07dcd962aa48b8b487 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -669.63624 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_fe5ccff65961315a8fe452d54 | fe5ccff65961315a8fe452d54926c67e0ac41481c3c8814287a045e88224c53db49a474a332ec730418561592e258bb7d8248fefd4c083712710436b5457086e | fe5ccff65961315a8fe452d54926c67e0ac41481c3c8814287a045e88224c53db49a474a332ec730418561592e258bb7d8248fefd4c083712710436b5457086e | [
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] | [
false,
false,
false
] | B | B | A | [
"B"
] | [
1
] | [
5
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__4"
] | null | {"frame_id": 4, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,B, |
PO_e19d07cf62e809f2c96d64fda | e19d07cf62e809f2c96d64fda064bb833b26a27b164733ed4360ca57fb17c0b1a6dc879135124997d25dbcd1220e7b674b5ef71bc44eb9426ea610fda154c186 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -1,027.941103 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_f7854cbe58648747543a2c429 | f7854cbe58648747543a2c429fd0fb8c5b3e6d69daf15538d7ac3da69677381f788e54efb84ff74c63fc121b3cdf44a15478b984bc9b57a484a4fd71935dad5f | f7854cbe58648747543a2c429fd0fb8c5b3e6d69daf15538d7ac3da69677381f788e54efb84ff74c63fc121b3cdf44a15478b984bc9b57a484a4fd71935dad5f | [
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[
0,
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0,
0,
0
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] | [
false,
false,
false
] | C | C | A | [
"C"
] | [
1
] | [
6
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__5"
] | null | {"frame_id": 5, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,C, |
PO_7a8994cf037cee9d20a81892e | 7a8994cf037cee9d20a81892e9e91bd63f2374f76d385822209c22bf808f6b73705bda21a2b06f6ab20fa7a8959441ba986edb747cb09e0c03d1a76ca3e1de09 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -1,482.281531 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b952b87ecc92a3c211731b5b7 | b952b87ecc92a3c211731b5b75327d29d55122275819c8b5ce02e6fab4215ff31becbd4bbcd372959ab39654151491161dc4a2c9969b77058ebcfc96fd2d9080 | b952b87ecc92a3c211731b5b75327d29d55122275819c8b5ce02e6fab4215ff31becbd4bbcd372959ab39654151491161dc4a2c9969b77058ebcfc96fd2d9080 | [
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0
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[
0,
0,
0
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | N | N | A | [
"N"
] | [
1
] | [
7
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__6"
] | null | {"frame_id": 6, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,N, |
PO_08dc6fb9638aea71146a41ba8 | 08dc6fb9638aea71146a41ba8435e4377a14c3e414c3d0c94c77967c6fe3fcfc899f006117a8a54b8e760f57c6d9c787219ac2dffc000f4626fb30b2e2323e61 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -2,041.78542 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_8fd4185d2907c97aec12d2e71 | 8fd4185d2907c97aec12d2e719c7238c91e007d2665ddd3f8fbb181b5eec8faeb5509d17535982846dceb866132c3518acf4a161578485b2cccc0cdde84dd893 | 8fd4185d2907c97aec12d2e719c7238c91e007d2665ddd3f8fbb181b5eec8faeb5509d17535982846dceb866132c3518acf4a161578485b2cccc0cdde84dd893 | [
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[
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0
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[
0,
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0
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | O | O | A | [
"O"
] | [
1
] | [
8
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__7"
] | null | {"frame_id": 7, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,O, |
PO_f2207a695f75be6784152e7cc | f2207a695f75be6784152e7cc11d64306fbbc4952420413e33e79042284e8b2f7176293d9a841c778d8c05dfe7346c73aefc1599a3cbfa576519f7c31db189c9 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -2,715.590916 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d366c1906b4b68ba3364cc5b7 | d366c1906b4b68ba3364cc5b7d9d10f8fb4a0dbbcba861ce51d8ef42071c5e796167c6b51c0d1e9d6947432cfb07e54125891f9fad69cd83b18c8fa32cf8cc5d | d366c1906b4b68ba3364cc5b7d9d10f8fb4a0dbbcba861ce51d8ef42071c5e796167c6b51c0d1e9d6947432cfb07e54125891f9fad69cd83b18c8fa32cf8cc5d | [
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[
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[
0,
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0
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | F | F | A | [
"F"
] | [
1
] | [
9
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__8"
] | null | {"frame_id": 8, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,F, |
PO_48a03f72f452656eaae67e5d6 | 48a03f72f452656eaae67e5d62ab700361148e199f7f5ff3b98ae1e1ecb1bda49e8a85193965ca914a7873d33a1ae5d9e42c3e9b1d1e15bd6a52770aacc3d163 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -3,512.700428 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_4fc9457118213fa0b690ca402 | 4fc9457118213fa0b690ca402d91e698e16d5bf1ad873581747e66a1df67b3ba08307fdd6e0ebb5fc963b9120e972afcdecca539113ce5663aadd70453810610 | 4fc9457118213fa0b690ca402d91e698e16d5bf1ad873581747e66a1df67b3ba08307fdd6e0ebb5fc963b9120e972afcdecca539113ce5663aadd70453810610 | [
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[
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] | [
false,
false,
false
] | Ne | Ne | A | [
"Ne"
] | [
1
] | [
10
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0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__9"
] | null | {"frame_id": 9, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the con... | true | false | ,Ne, |
PO_c01f3c1c903d8d3129efa1892 | c01f3c1c903d8d3129efa189227a75405a37f7fa286feb1234aa9446c98f6da2cc6e1d5bedf418e6dad485e7b65a5109c0202d5eeb787c90f5a9b4d277645684 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -4,421.924167 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_e431e11f29338b41be2246e96 | e431e11f29338b41be2246e96e1af4ef93ca1754d07f2f202f2bfa4d35a38c2890e975b6d1d598c1535fa0e0c57ad73affedab23aa5f8ab1305eaad5aa4d8308 | e431e11f29338b41be2246e96e1af4ef93ca1754d07f2f202f2bfa4d35a38c2890e975b6d1d598c1535fa0e0c57ad73affedab23aa5f8ab1305eaad5aa4d8308 | [
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[
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false,
false,
false
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"Na"
] | [
1
] | [
11
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0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__10"
] | null | {"frame_id": 10, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Na, |
PO_ad6ca725045ed45acf9bd6dc4 | ad6ca725045ed45acf9bd6dc4ead4e8121b0dfd9e816500f2fc0eec8ebc0de6148e4522ca19a033d7866fb75a532d76f3ce2d78d2f81fa12fc865e1f4dbd768c | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -5,454.501963 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_297503ec891debcc9b95ddb27 | 297503ec891debcc9b95ddb278b661c94515f28aaa22f8b020a7b1745d66717fd74fa230b1b5363e03337561b66585f9dba425c68cd91a06d8962e0f04bff3f0 | 297503ec891debcc9b95ddb278b661c94515f28aaa22f8b020a7b1745d66717fd74fa230b1b5363e03337561b66585f9dba425c68cd91a06d8962e0f04bff3f0 | [
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[
0,
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0
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] | [
[
0,
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0
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] | [
false,
false,
false
] | Mg | Mg | A | [
"Mg"
] | [
1
] | [
12
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__11"
] | null | {"frame_id": 11, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Mg, |
PO_fdf5c9895cefb8c3b4e447658 | fdf5c9895cefb8c3b4e447658e437cac77e6db5acaa9ff0b5b62577446936d0694ef88c3892af0be255bc58e92a1a82c11060a32782f94e9fedc3fafc56607ed | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -6,610.353823 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_6baee39902f0c621b2f29b99f | 6baee39902f0c621b2f29b99fb752416e634aef79abceade19fd58e945370501a6e692ef1e532eb7579fc6f09d00dd9efdcee81ce7e7c17c1eced004576d5dfa | 6baee39902f0c621b2f29b99fb752416e634aef79abceade19fd58e945370501a6e692ef1e532eb7579fc6f09d00dd9efdcee81ce7e7c17c1eced004576d5dfa | [
[
0,
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0
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[
0,
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0
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[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Al | Al | A | [
"Al"
] | [
1
] | [
13
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__12"
] | null | {"frame_id": 12, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Al, |
PO_e8f58d5ec4ad70cd00c651b27 | e8f58d5ec4ad70cd00c651b27eedbbc19dfca5e6585f6cacf25ae3adab50d1c8c71a9dd0a169841101c6e3996e9847b7dae66642bb2a34f7d32215dc5a511e5b | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -7,896.002388 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_78a3d60e5fb6781389deff301 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Si | Si | A | [
"Si"
] | [
1
] | [
14
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__13"
] | null | {"frame_id": 13, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Si, |
PO_9b9dfd214cc9baaf048806236 | 9b9dfd214cc9baaf04880623622d47930a1540fdb1842ea0619430705f2d83a960996d01d125efd11be9df59a41beead147286ff6abf4ac6c3e8e7597247131f | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -9,315.987592 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_249795a8fcfc7c25428548411 | 249795a8fcfc7c25428548411314490e48404cb888338a912fb6ac5f54ed2ea8e41755cfd5344cce51bddfcc2a0f30a98cc75d9b23aacf3e67cd10c9bb408f9f | 249795a8fcfc7c25428548411314490e48404cb888338a912fb6ac5f54ed2ea8e41755cfd5344cce51bddfcc2a0f30a98cc75d9b23aacf3e67cd10c9bb408f9f | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | P | P | A | [
"P"
] | [
1
] | [
15
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__14"
] | null | {"frame_id": 14, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,P, |
PO_181524111c9e29ec5245323c5 | 181524111c9e29ec5245323c56ce154606fe987dddfef3f3cea545f38d636bb49525a26f4f7fb8fe1ecda03f8eede471eb3895035ed522d7a0ecc61bb1627b2a | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -10,874.925214 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_69259c733707c4d787cf63c2e | 69259c733707c4d787cf63c2e0a5ec7f791da95f76d75e089d3de4942213c048c0e2e102a8b610c136bf40d6cb57128934d60c31a110742dfcd344934d9f2351 | 69259c733707c4d787cf63c2e0a5ec7f791da95f76d75e089d3de4942213c048c0e2e102a8b610c136bf40d6cb57128934d60c31a110742dfcd344934d9f2351 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | S | S | A | [
"S"
] | [
1
] | [
16
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__15"
] | null | {"frame_id": 15, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,S, |
PO_81a69a15805f61ac6218a529c | 81a69a15805f61ac6218a529c5a1c00a8421451e25f89d91fc4b97e3a7a9b3a568c4f21ff18dacfd044c08600fd9d293da7eaeec9b9e69e3d644e20671004a12 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -12,577.437 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_7f4bd27f9e033742bde8e31c6 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Cl | Cl | A | [
"Cl"
] | [
1
] | [
17
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__16"
] | null | {"frame_id": 16, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Cl, |
PO_11a09b272a8610f4ca0a69814 | 11a09b272a8610f4ca0a69814718dfef1a57ad36c1a3177922f63e1b3189199fcb1945082e4cf72ddcc2d8cd14e6ac5bbddb6debbce0946b22eb6a0d661c2016 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -14,428.147843 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_bd1565e92743422c1e58c9bec | bd1565e92743422c1e58c9bec187fc5c8483a97214f5021a82aaf6ce8d1e97e583b0f336c4042ec8565dc0012b04ab1e8c7307d7eecbae9a36ba0d84cb921c8f | bd1565e92743422c1e58c9bec187fc5c8483a97214f5021a82aaf6ce8d1e97e583b0f336c4042ec8565dc0012b04ab1e8c7307d7eecbae9a36ba0d84cb921c8f | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ar | Ar | A | [
"Ar"
] | [
1
] | [
18
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__17"
] | null | {"frame_id": 17, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ar, |
PO_f2eb4b5925c82ddd1e55005d6 | f2eb4b5925c82ddd1e55005d658094d9821f972e4d1d1efe43998f67d79550677801e88a194e38f44a4babebed89d234d66639df2f093150c321292600a68393 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -16,417.942712 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_7d52f50175063bbece867399d | 7d52f50175063bbece867399d27b917e6cbee27dbde8c8591e588e5dfcd2aee875f73e6751f5179e196eeecae7079cd61b1aaec112fa7656adb8faab0e8cf2c5 | 7d52f50175063bbece867399d27b917e6cbee27dbde8c8591e588e5dfcd2aee875f73e6751f5179e196eeecae7079cd61b1aaec112fa7656adb8faab0e8cf2c5 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | K | K | A | [
"K"
] | [
1
] | [
19
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__18"
] | null | {"frame_id": 18, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,K, |
PO_a6504688952a44b77e4891811 | a6504688952a44b77e489181175fdc92cd46e21a170cfe2262db88970998042a323c4d63ccbfb3753c00d278334519238827c7fa6ca2bc315a7c4649ba0b1fab | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -18,555.5284 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d922dbc6eb850928e636d45e4 | d922dbc6eb850928e636d45e48bd101d91206bfac770f68ebe6e5fd15f59661c28abc87c46918384884404f2fe04a710c1bf8896009db1246a5c690aef3ac8ca | d922dbc6eb850928e636d45e48bd101d91206bfac770f68ebe6e5fd15f59661c28abc87c46918384884404f2fe04a710c1bf8896009db1246a5c690aef3ac8ca | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ca | Ca | A | [
"Ca"
] | [
1
] | [
20
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__19"
] | null | {"frame_id": 19, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ca, |
PO_634528ab6f05dfe25212984a7 | 634528ab6f05dfe25212984a765dd785607155cc9cc6f9b42b26a0d819cf969dc2d17930fa7509466c9552a1cfe592e588346840795114f2b501351eef841e7b | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -20,844.071833 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_cc65c4c4182c8cc74ac7f0d6a | cc65c4c4182c8cc74ac7f0d6a4eb382b635cacc76d74aa2aa5f3b8d180cd0d71789400bda2db5edbbcc1f1e29dcd0c7a6118738fcb458c5f397b28fedce6141a | cc65c4c4182c8cc74ac7f0d6a4eb382b635cacc76d74aa2aa5f3b8d180cd0d71789400bda2db5edbbcc1f1e29dcd0c7a6118738fcb458c5f397b28fedce6141a | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Sc | Sc | A | [
"Sc"
] | [
1
] | [
21
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__20"
] | null | {"frame_id": 20, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Sc, |
PO_29288841f0b088fd55eb83546 | 29288841f0b088fd55eb8354694361680f9e0be018b58e27b93ff03195f7da5589f71bf56a2bdaa5d5b71164bf82acfce99ddb6760e6bd4998711378e846314f | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -23,291.572662 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d317f9bccdb19bc20b4bd91d7 | d317f9bccdb19bc20b4bd91d70c99ee2b0ef94dba705dc655f8da780c6607cfab54cabb591358870fc79a52a0b6f203ee1eeda2ffdc2e5371045478552ac4f14 | d317f9bccdb19bc20b4bd91d70c99ee2b0ef94dba705dc655f8da780c6607cfab54cabb591358870fc79a52a0b6f203ee1eeda2ffdc2e5371045478552ac4f14 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ti | Ti | A | [
"Ti"
] | [
1
] | [
22
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__21"
] | null | {"frame_id": 21, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ti, |
PO_5acfd47c2838a93c53ce07b10 | 5acfd47c2838a93c53ce07b10974c20450f5af7acbec6d7cf3695bc688dcf14bb88484fc4bb37c6ed342f0e6ce995af18f731b128f9d2976f565786bdc1191b6 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -25,902.421155 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_f813250b30e0b14891a93fdc2 | f813250b30e0b14891a93fdc2ea824f32b88acdc31d91104f6c550a3059a6315be50ad27a445877eb0b40445aa2a03fe7c5eea3ca17eff4f13fda710b53c80db | f813250b30e0b14891a93fdc2ea824f32b88acdc31d91104f6c550a3059a6315be50ad27a445877eb0b40445aa2a03fe7c5eea3ca17eff4f13fda710b53c80db | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | V | V | A | [
"V"
] | [
1
] | [
23
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__22"
] | null | {"frame_id": 22, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,V, |
PO_0d006ee5f13a3d8f4bc9b79ed | 0d006ee5f13a3d8f4bc9b79edf830118542cba7de9ab95a3e3301a47ec514ae29df47fd968dd09a1eac219f48fb6837c6baffdc860f5b0e8fff20fae35737b50 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -28,681.054563 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_eb74e7e6c48fc7ba12dc9fdf4 | eb74e7e6c48fc7ba12dc9fdf4d40f02c9aaf4a5570c83b92c99f8c97db62618b2336e88333e7871d4d76c3d02b9d4df40245723295c684f39d3d8b2252cd4610 | eb74e7e6c48fc7ba12dc9fdf4d40f02c9aaf4a5570c83b92c99f8c97db62618b2336e88333e7871d4d76c3d02b9d4df40245723295c684f39d3d8b2252cd4610 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Cr | Cr | A | [
"Cr"
] | [
1
] | [
24
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__23"
] | null | {"frame_id": 23, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Cr, |
PO_b7b97b60f5bd1a3c63e3c5003 | b7b97b60f5bd1a3c63e3c5003f3c36ff414615a51b71cc58d22aaaf4fec91b29168423f3d9ca2b44e2f74911eb407eef0da6d0369998238c6b367590382a0cc1 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -31,631.789306 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5f64300c77eea573df2dc7d12 | 5f64300c77eea573df2dc7d12872d075663b523e0f997181a27ebd2a09d2f3b8def98cdca3b043ca37e5f93a2641df450b38680ba0df96bf185794eb007ffa35 | 5f64300c77eea573df2dc7d12872d075663b523e0f997181a27ebd2a09d2f3b8def98cdca3b043ca37e5f93a2641df450b38680ba0df96bf185794eb007ffa35 | [
[
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[
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[
0,
0,
0
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] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Mn | Mn | A | [
"Mn"
] | [
1
] | [
25
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__24"
] | null | {"frame_id": 24, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Mn, |
PO_a474d8b2bab8e30a262b47164 | a474d8b2bab8e30a262b47164a47f076ec4c4adf1608e1c0dbde0b3c9f37e640604a0431e4256cedf1c020e82f82c7128211a56bd65a27f7422bd7c25eb6e55d | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -34,758.953963 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_eb8b2278bd69aa249552ab304 | eb8b2278bd69aa249552ab3045892bb844f25b18352a4622a8984ecb4ad83a94902b25ce7b48694e0cc254d6a93f9e5f3da252dfdb6f3b4805fdeedac5e59c51 | eb8b2278bd69aa249552ab3045892bb844f25b18352a4622a8984ecb4ad83a94902b25ce7b48694e0cc254d6a93f9e5f3da252dfdb6f3b4805fdeedac5e59c51 | [
[
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[
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0
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[
0,
0,
0
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] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Fe | Fe | A | [
"Fe"
] | [
1
] | [
26
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__25"
] | null | {"frame_id": 25, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Fe, |
PO_58c457a21851a8a07e117ca5a | 58c457a21851a8a07e117ca5a97e2b0312b7b77db6547ade2fa44ab1e1b9bfd0086990fc2c9448e048d03676bb70031ed3bedc178ef607594ac415f37279906a | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -38,066.882831 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_ce864f473dfd2b6db43f5f919 | ce864f473dfd2b6db43f5f919395d6dd923a6e9bb8a882abf7a80866b4456c3dc56e4465f809a69f0dfdd3706c6acb1112db9f4fe9cbdac4d2e248286f3194e7 | ce864f473dfd2b6db43f5f919395d6dd923a6e9bb8a882abf7a80866b4456c3dc56e4465f809a69f0dfdd3706c6acb1112db9f4fe9cbdac4d2e248286f3194e7 | [
[
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0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Co | Co | A | [
"Co"
] | [
1
] | [
27
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__26"
] | null | {"frame_id": 26, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Co, |
PO_da4efbc6247329cf5540dedff | da4efbc6247329cf5540dedffcd3c96c959a3c546ad11750ca3e0ee7dec37a36e32e56c39ebb48c2f0cc0ab3021a5fd6562f62304e5ffac3cf4347f549005649 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -41,559.972022 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_258f0f25d05072631b63c0c9e | 258f0f25d05072631b63c0c9e1acee4d1d8a6686a4c2ed014aa099c0823b2e11434e0c42660bddfb0874f2cdbd8ba6105242bdac617b37210d2f6ddacb82aa5a | 258f0f25d05072631b63c0c9e1acee4d1d8a6686a4c2ed014aa099c0823b2e11434e0c42660bddfb0874f2cdbd8ba6105242bdac617b37210d2f6ddacb82aa5a | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ni | Ni | A | [
"Ni"
] | [
1
] | [
28
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__27"
] | null | {"frame_id": 27, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ni, |
PO_d7ba684af1f351443222a0f94 | d7ba684af1f351443222a0f94beb6e3fd4d71b26e8ab6fc258f372581c33d01787e0e34bdc40b837097861f2be45ee097cf4d6bab9e1063960d387fd82fa7fd8 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -45,242.42716 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5a5f765362558a6741ee90b86 | 5a5f765362558a6741ee90b86e73b4157c918c44d059e5076b2281769c7fb5babfff23b1c96866880fa98535713bfd1058b78f28c180a09ffe87957b259435a5 | 5a5f765362558a6741ee90b86e73b4157c918c44d059e5076b2281769c7fb5babfff23b1c96866880fa98535713bfd1058b78f28c180a09ffe87957b259435a5 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Cu | Cu | A | [
"Cu"
] | [
1
] | [
29
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__28"
] | null | {"frame_id": 28, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Cu, |
PO_3175070e3814eff5121276b8c | 3175070e3814eff5121276b8c2cb8286862638f067ed0f554ad128678f12e3ebb18cf539eeafbca1f6148549cca260b22b355ab2dad9cdee38418f1fb3d11852 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -49,117.052553 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_3953e17ea0fae2218a3250f15 | 3953e17ea0fae2218a3250f15742f478b69806272f65a734c427cbc9699dbfcd0712752f5c325738a128874f8b24ab105ba437b3df7749150bed44da9ba0125c | 3953e17ea0fae2218a3250f15742f478b69806272f65a734c427cbc9699dbfcd0712752f5c325738a128874f8b24ab105ba437b3df7749150bed44da9ba0125c | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Zn | Zn | A | [
"Zn"
] | [
1
] | [
30
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__29"
] | null | {"frame_id": 29, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Zn, |
PO_019bc340bef517c516bb032ca | 019bc340bef517c516bb032caec5b655fa952f45ebc00de785bd5ccd16cc9830c983e6750b736051f9e7b4fe40f357cd2f0272030407403bf992122d9a908826 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -53,179.413757 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a50cfd08bd4cbc0555c384a00 | a50cfd08bd4cbc0555c384a002bb4b47154a8704c85c4c08d7141617a7bfc8bbe571494eeaf092ceaea2515b67d22e1036ac03d20480aeeaf589f216a6cc256d | a50cfd08bd4cbc0555c384a002bb4b47154a8704c85c4c08d7141617a7bfc8bbe571494eeaf092ceaea2515b67d22e1036ac03d20480aeeaf589f216a6cc256d | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ga | Ga | A | [
"Ga"
] | [
1
] | [
31
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__30"
] | null | {"frame_id": 30, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ga, |
PO_e9208f99f4bf6414913b44c59 | e9208f99f4bf6414913b44c59bf4c5fef5fefbff90cb652a1267db18dfc3ace8629f575007fd0994db3286a0fb9a9722dc4c00e68616dac2aa126121ef125fd1 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -57,435.897188 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_39b6504e3847a59a70aacc638 | 39b6504e3847a59a70aacc638299c7482ef86fcaa49185c05c4d54745938b4b32b19dc2c220652eb8fa4f5ddbccebb88d72d35a3a9d798f8616697561b0b6d00 | 39b6504e3847a59a70aacc638299c7482ef86fcaa49185c05c4d54745938b4b32b19dc2c220652eb8fa4f5ddbccebb88d72d35a3a9d798f8616697561b0b6d00 | [
[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ge | Ge | A | [
"Ge"
] | [
1
] | [
32
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__31"
] | null | {"frame_id": 31, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ge, |
PO_a9b8dfaaed316d057d25f33fc | a9b8dfaaed316d057d25f33fc533956092b4a6335f22534ac328ce5bd842249c374f0dd8fe2ce35390bfe9ddbb577e59bc16e5c92b837265b881fb89ea71d8e2 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -61,889.533792 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_37b43867e42bf8d79e58591a8 | 37b43867e42bf8d79e58591a83e6aae5f918f77ce2d2bab951b0c56304ea365a7da5eecfc0b8335681b8ebadda7cc9e8e50c635804a0e85d463ec86e132e7d63 | 37b43867e42bf8d79e58591a83e6aae5f918f77ce2d2bab951b0c56304ea365a7da5eecfc0b8335681b8ebadda7cc9e8e50c635804a0e85d463ec86e132e7d63 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | As | As | A | [
"As"
] | [
1
] | [
33
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__32"
] | null | {"frame_id": 32, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,As, |
PO_980c1a69fda5b36fa9cc162c5 | 980c1a69fda5b36fa9cc162c5f6d50db3dac72876b53ca31475fc7770ddc24ad61adbb615d3f25e26a5a09a74ac945d4e4ff5b561ad0e9a25b002a01a11ed9a3 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -66,543.541004 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_fc391b32de22b98aaf383e1b9 | fc391b32de22b98aaf383e1b9530a8d99d12a0913ec6e65a4ef7c6a73923fb301b5b4de0ddf5337e600a8f371f2031d17c691ca9a7e9ad46921257b40bb07227 | fc391b32de22b98aaf383e1b9530a8d99d12a0913ec6e65a4ef7c6a73923fb301b5b4de0ddf5337e600a8f371f2031d17c691ca9a7e9ad46921257b40bb07227 | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Se | Se | A | [
"Se"
] | [
1
] | [
34
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__33"
] | null | {"frame_id": 33, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Se, |
PO_6c0d13a504dc9e4741477ac74 | 6c0d13a504dc9e4741477ac7479ea4c2a526354a8e3bf803bb228f538a5a1e8cbdb883a035f2814a5f5be22ddfad75e5fa0a787bedcbb5168e2d110bac15d1bb | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -71,401.241207 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5f54359942d4640aceaffce3e | 5f54359942d4640aceaffce3e86bc37433a425f372b5ffffa0c8c8c909d7e73b5a52f8deb2cf8c379c881923c03fb2e151b7528e1a3598adbc567ae0a180b9c9 | 5f54359942d4640aceaffce3e86bc37433a425f372b5ffffa0c8c8c909d7e73b5a52f8deb2cf8c379c881923c03fb2e151b7528e1a3598adbc567ae0a180b9c9 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Br | Br | A | [
"Br"
] | [
1
] | [
35
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__34"
] | null | {"frame_id": 34, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Br, |
PO_c4f02a20ad72a0156650b3625 | c4f02a20ad72a0156650b36257d2099be9faadc724db80b152fa3a857970b67c9e9755a23fa88087f946db5fee4d8f5ac186f96acb8847fd2187b1e665a675d1 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -76,466.021261 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_9b88651808a29412c95352d93 | 9b88651808a29412c95352d931ad5c8af3bed0018a4ea6a532bb57db1ba549bff6f9351e5a2cd2e3b715170454adb24136e48328f57ff886c6802574b9764d48 | 9b88651808a29412c95352d931ad5c8af3bed0018a4ea6a532bb57db1ba549bff6f9351e5a2cd2e3b715170454adb24136e48328f57ff886c6802574b9764d48 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Kr | Kr | A | [
"Kr"
] | [
1
] | [
36
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__35"
] | null | {"frame_id": 35, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Kr, |
PO_0bcdc92078b1506388f3c71f8 | 0bcdc92078b1506388f3c71f811aab9d022780f89ccb111a095727cc4347b824952090ac462a3ca641a8288b76ba7e1761c2a5613b5be204b0a0fb55a5184601 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -81,730.084904 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_67b35bdab61637542204edea1 | 67b35bdab61637542204edea1efe2bf31d6f8686f668180b698016b876dfc5b7e78ff1787839c54a35f4b6e2f86d34f31949b11535eb3d8ae4ef6578f95c82eb | 67b35bdab61637542204edea1efe2bf31d6f8686f668180b698016b876dfc5b7e78ff1787839c54a35f4b6e2f86d34f31949b11535eb3d8ae4ef6578f95c82eb | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Rb | Rb | A | [
"Rb"
] | [
1
] | [
37
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__36"
] | null | {"frame_id": 36, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Rb, |
PO_ecbe91e989f467b80b077ccd7 | ecbe91e989f467b80b077ccd72c8f6d5c6adaad4f0bf6b88f9b3765ce65a19b8324e04f05f1fc05183ca26ef459d31c235d7e01e912a80c33513cbb375e47d62 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -87,201.148196 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_c7e7c3e673d1dece53aaf9e20 | c7e7c3e673d1dece53aaf9e2090c0393a1cc70f04070ff664e554f385d5fbe9485b2620b58828bf9be318a6aacc5421f6bc1cc65899e10fcfdc9f71f5a452f53 | c7e7c3e673d1dece53aaf9e2090c0393a1cc70f04070ff664e554f385d5fbe9485b2620b58828bf9be318a6aacc5421f6bc1cc65899e10fcfdc9f71f5a452f53 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Sr | Sr | A | [
"Sr"
] | [
1
] | [
38
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__37"
] | null | {"frame_id": 37, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Sr, |
PO_7761b6a2bc38b9f48e26fbba0 | 7761b6a2bc38b9f48e26fbba096d9f466174a5fb5306b92a63204daa2dbeea0fb07f982fd385adee6119731a5649901fa7bf896f33cde2461cb25d251e13b8f5 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -92,880.418349 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d2fa3ba041bd763b8ef9706a1 | d2fa3ba041bd763b8ef9706a1359548e33db203445eb702af7c94af61b82bca5414d79cee598b470561a364251720c6d889ff70d359c3643dd7f91087df71933 | d2fa3ba041bd763b8ef9706a1359548e33db203445eb702af7c94af61b82bca5414d79cee598b470561a364251720c6d889ff70d359c3643dd7f91087df71933 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Y | Y | A | [
"Y"
] | [
1
] | [
39
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__38"
] | null | {"frame_id": 38, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Y, |
PO_5af86b3756acc269bf0fc9f3f | 5af86b3756acc269bf0fc9f3fc514ece3283f7fbfd2d0cba70177775cfc3a270aacf27bf86ad6b5ca2807ed8c003224dfc06fc3b1d113a351ecc1cee2feb4aea | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -98,775.089843 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b6abf90611a663707d099e7d7 | b6abf90611a663707d099e7d790f3e497983abeaab04dbdca0a1682e5d5031c8633cc02286ccb3736ab02ce0109be10055ddc1562a010e1fb5d1cd4335ecae04 | b6abf90611a663707d099e7d790f3e497983abeaab04dbdca0a1682e5d5031c8633cc02286ccb3736ab02ce0109be10055ddc1562a010e1fb5d1cd4335ecae04 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Zr | Zr | A | [
"Zr"
] | [
1
] | [
40
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__39"
] | null | {"frame_id": 39, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Zr, |
PO_e8da64edfd9bb6a156895755a | e8da64edfd9bb6a156895755a374cd1f8c0a762fa4f99d21c3adad6c8b208ef449715d7c84c68b434cd9c4fca341033f15e6b02a77b0262ade998f3b90e0a24e | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -104,888.521203 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_f3b120fd12a55aef546743dfe | f3b120fd12a55aef546743dfe521b90ab89c29b19536967687fa1ad49d2c05965021162f2b0b1989722edbaa43dc4b777e502e8ec9a0204bb82e9f60a700e249 | f3b120fd12a55aef546743dfe521b90ab89c29b19536967687fa1ad49d2c05965021162f2b0b1989722edbaa43dc4b777e502e8ec9a0204bb82e9f60a700e249 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__40"
] | null | {"frame_id": 40, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Nb, |
PO_44bd47ef34b20827894864bb2 | 44bd47ef34b20827894864bb2158e9c34d5c2f084d6d9859e756faf3c67ca94521e41eb8c491b541affebe026129330a246f4288e086284c5e923759181d5cb7 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -111,225.268451 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_52fdba536ff05b33c65d2932c | 52fdba536ff05b33c65d2932cb9d89f364658d07bbf8be1c615e059f622af870f1ec491cb3ede06a7b5dd738319b719bc7da0734f4f2adfd4bdcb40b1e6fb670 | 52fdba536ff05b33c65d2932cb9d89f364658d07bbf8be1c615e059f622af870f1ec491cb3ede06a7b5dd738319b719bc7da0734f4f2adfd4bdcb40b1e6fb670 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Mo | Mo | A | [
"Mo"
] | [
1
] | [
42
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__41"
] | null | {"frame_id": 41, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Mo, |
PO_727b34d44b5ff24a7d8064a5b | 727b34d44b5ff24a7d8064a5b2959dca2f0123783bc3743073fa5cc7a1ad82ea84c5a67f687cc89bc47bf35d9090d8bdeca14cefc8e893ccc25851405756050d | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -117,788.982267 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5ad643454984303421ee39358 | 5ad643454984303421ee39358bd232e712306fb2e64d2fcbf7a13cfab74ada9589591308f8748647f46fb46b747f95f004d2bc25767f4c8ba7e512957e955777 | 5ad643454984303421ee39358bd232e712306fb2e64d2fcbf7a13cfab74ada9589591308f8748647f46fb46b747f95f004d2bc25767f4c8ba7e512957e955777 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Tc | Tc | A | [
"Tc"
] | [
1
] | [
43
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__42"
] | null | {"frame_id": 42, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Tc, |
PO_16befb85f8ac8cc05ae7a01f3 | 16befb85f8ac8cc05ae7a01f37b4c8c9c4d5384797ec377f5fdf6fca5505ca4f7ae2b0f504d7c0ff6e9eeff25364bf162618b9eb87179b39caa0eafc01ba5418 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -124,583.322859 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_4f5e8314f2c9080e91a7f096a | 4f5e8314f2c9080e91a7f096a9a58859a754e596e5e92bd0f7ca6618ab9dda55a674fbfc43d423c3c864651edeb67bb9a3288921cdd974219a26113922981cbc | 4f5e8314f2c9080e91a7f096a9a58859a754e596e5e92bd0f7ca6618ab9dda55a674fbfc43d423c3c864651edeb67bb9a3288921cdd974219a26113922981cbc | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ru | Ru | A | [
"Ru"
] | [
1
] | [
44
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__43"
] | null | {"frame_id": 43, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ru, |
PO_6550c29531ace31441882034a | 6550c29531ace31441882034abd698cd38da91af166fecfac230a94fdc8b7c7c3b0c6b882dbd7cbef2f60e9607b3c7cfcf711763f97149fd4b05fc4953311e77 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -131,612.011329 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_161724f5fdbfb2c16a36b2e32 | 161724f5fdbfb2c16a36b2e32ddf3bbe197d9439752be26f8354010e52e017934bb8d4ce59609832cc6be3e8cde0a59243f1f5d553e43d38e2461b7bdec7ffca | 161724f5fdbfb2c16a36b2e32ddf3bbe197d9439752be26f8354010e52e017934bb8d4ce59609832cc6be3e8cde0a59243f1f5d553e43d38e2461b7bdec7ffca | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Rh | Rh | A | [
"Rh"
] | [
1
] | [
45
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__44"
] | null | {"frame_id": 44, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Rh, |
PO_2958e730c225c22a78ad7d1e3 | 2958e730c225c22a78ad7d1e3d8462de92a2521dfda47dac3e8cac9f1114e64f7076b71312e9dd0757b4d143fc81cd72aed0a2f2336c46ed6827edc17f003bd9 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -138,878.715738 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_4c8d85a4334e3aa0b5f94f4e4 | 4c8d85a4334e3aa0b5f94f4e4c364ac3bc2e79af04469f189088bf4ac880d89abbfb977ec881bd2040d5014fe143608bb13487493b45136f3a8820026061b2f7 | 4c8d85a4334e3aa0b5f94f4e4c364ac3bc2e79af04469f189088bf4ac880d89abbfb977ec881bd2040d5014fe143608bb13487493b45136f3a8820026061b2f7 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Pd | Pd | A | [
"Pd"
] | [
1
] | [
46
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__45"
] | null | {"frame_id": 45, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Pd, |
PO_baa485e866b3ce578134a0425 | baa485e866b3ce578134a042558db6a70568ef7083290a230b9b58c182225f5527db150411613461a6661b53216b04f0b40876611cafb016fc5251d96359d14f | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -146,385.326014 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_662430b61f609fed4d35d05aa | 662430b61f609fed4d35d05aad127e1a42262b682179bc5dc63cb6bd00a013eb3e9e3403780bd86f7a93dceaf78b949fe0d201f8fe2452a92f85cae4a3ef804d | 662430b61f609fed4d35d05aad127e1a42262b682179bc5dc63cb6bd00a013eb3e9e3403780bd86f7a93dceaf78b949fe0d201f8fe2452a92f85cae4a3ef804d | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ag | Ag | A | [
"Ag"
] | [
1
] | [
47
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__46"
] | null | {"frame_id": 46, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ag, |
PO_fc293be961b441fc519f49ee7 | fc293be961b441fc519f49ee7371f07274ece211705967fad3f1c1178fa9bd94ca0c6a6e8b82564c95ccd7f329b5cd19db1894f8dcaccf9fba276df03044d3b0 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -154,135.010483 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_dc92952ee3075848c11ecdfe1 | dc92952ee3075848c11ecdfe18b8c13c0043ac5001fa673adca68db38e935359dc955ee0d114b41e6ea44296c12b8bbdd036860e046d0b262ddcfd31997c65e5 | dc92952ee3075848c11ecdfe18b8c13c0043ac5001fa673adca68db38e935359dc955ee0d114b41e6ea44296c12b8bbdd036860e046d0b262ddcfd31997c65e5 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Cd | Cd | A | [
"Cd"
] | [
1
] | [
48
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__47"
] | null | {"frame_id": 47, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Cd, |
PO_1c92c7bdf70523127e92908ca | 1c92c7bdf70523127e92908cae8fcc31526884379e5f10c63bb838e0817abf6591337920dd7b770626886d94189ab89ddbc9b0c38118d06122d802de2440046f | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -162,125.279072 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_2a3abcde0151a071453651de4 | 2a3abcde0151a071453651de4b9f45891ba437d73617f8c51e3fa50e0b82a9e092cc9e3c6248b398de673c0ad2a652cd0ce42b0d163eb574b4ccdec9c384cb7e | 2a3abcde0151a071453651de4b9f45891ba437d73617f8c51e3fa50e0b82a9e092cc9e3c6248b398de673c0ad2a652cd0ce42b0d163eb574b4ccdec9c384cb7e | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | In | In | A | [
"In"
] | [
1
] | [
49
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__48"
] | null | {"frame_id": 48, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,In, |
PO_c6d1b3fcade3a5805236a09b9 | c6d1b3fcade3a5805236a09b9550b5733b9c99d44c91e4346be67826c35f0b10374695154977198690d6bd8d81022c36d62f0adf7cc7e01f1c24c0947fd74ff6 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -170,362.627843 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_2b1c30c5819a1c862853c3c04 | 2b1c30c5819a1c862853c3c0477ee21bf5ba763ace5dad7324f9b6296907365ccfc5b64726a5413c56ecb7e9d3888eb7e8dc9c7f3284696204a0c5cf485310ce | 2b1c30c5819a1c862853c3c0477ee21bf5ba763ace5dad7324f9b6296907365ccfc5b64726a5413c56ecb7e9d3888eb7e8dc9c7f3284696204a0c5cf485310ce | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Sn | Sn | A | [
"Sn"
] | [
1
] | [
50
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__49"
] | null | {"frame_id": 49, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Sn, |
PO_c00236ddf41a305d62ed929d3 | c00236ddf41a305d62ed929d35f75a35c51b21611358e3a1ba8fa6b0f756c56b2658aeb009ebeb88e836c3f08df657c61f7f59cc27cd68e672d79ab18d361dca | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -178,850.369468 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_cc92d57e18812b025560f6c90 | cc92d57e18812b025560f6c90378460e7ff29bf2c124947fd2aa3b1e51d9bb7ba47ea29b7b620f30559e814e5fa8d5f8158505c09f82ed0c35647002a9a1cbf9 | cc92d57e18812b025560f6c90378460e7ff29bf2c124947fd2aa3b1e51d9bb7ba47ea29b7b620f30559e814e5fa8d5f8158505c09f82ed0c35647002a9a1cbf9 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Sb | Sb | A | [
"Sb"
] | [
1
] | [
51
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__50"
] | null | {"frame_id": 50, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Sb, |
PO_189f5482dcf54223032964455 | 189f5482dcf54223032964455b6274ede71afc17235cddbaa4a752a00046e0b5369beef87e93b49187f82e02156e07f1303a3381524387e9bc4cb7b4c8ec0540 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -187,592.000018 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_19fc9a8dd24d002b48c79c301 | 19fc9a8dd24d002b48c79c30195902f0de0cf699cff46115197c73489c94f2f87db9850fc650d5ecb5854cfed10ef0c9daa130655ed0f19bfb01a496348212a5 | 19fc9a8dd24d002b48c79c30195902f0de0cf699cff46115197c73489c94f2f87db9850fc650d5ecb5854cfed10ef0c9daa130655ed0f19bfb01a496348212a5 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Te | Te | A | [
"Te"
] | [
1
] | [
52
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__51"
] | null | {"frame_id": 51, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Te, |
PO_b760513e158e4c9e510a9dc2a | b760513e158e4c9e510a9dc2a66b3dd8669c67475475256ad8a675379d31f2ff95ca12e0cf69e8805351580b6f48cdc1dded2424ba894d574f91cf7a8fcb199b | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -196,591.099252 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a2816d63a79fbc00336304972 | a2816d63a79fbc00336304972061e1bd739fd47a5f303f7c77521b81ce648d6acf39dff10d7f07836e4ff84c57e85eb7ceccb6c922a05b240bab861c837a1590 | a2816d63a79fbc00336304972061e1bd739fd47a5f303f7c77521b81ce648d6acf39dff10d7f07836e4ff84c57e85eb7ceccb6c922a05b240bab861c837a1590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | I | I | A | [
"I"
] | [
1
] | [
53
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__52"
] | null | {"frame_id": 52, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,I, |
PO_caf6455fb0bc28a598ed936b4 | caf6455fb0bc28a598ed936b4de754a9e8325149791127015314473fe305c4254c2c596ab31f7cf55092897e656ba6c053379041426bae25669e8d1780a4542a | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -205,851.346735 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_9bf25f1752e046826804df1cc | 9bf25f1752e046826804df1ccf567ccb069d987ded3cc91012df34f185844fee39f42103ebcb263d24bfb7fa0650b46b604590812a41215453733ae241b3d333 | 9bf25f1752e046826804df1ccf567ccb069d987ded3cc91012df34f185844fee39f42103ebcb263d24bfb7fa0650b46b604590812a41215453733ae241b3d333 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Xe | Xe | A | [
"Xe"
] | [
1
] | [
54
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__53"
] | null | {"frame_id": 53, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Xe, |
PO_22645a6db30aabdf9e917dbb4 | 22645a6db30aabdf9e917dbb4d515630541745107d7a8b18bfa5913c62e923b8bfe9f89fa9c1bbbd8733560d1293b56d4d3b4a0b5d887c7eb11da0c89b0c6648 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -215,367.631064 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_0faaf2175425238440310633a | 0faaf2175425238440310633a7723bd0c7243df546253d4a4b44fcf040c95fe144504957a52dc717325ec03c555d14800a421f6ef1226f5108dfc1dd240e9e3a | 0faaf2175425238440310633a7723bd0c7243df546253d4a4b44fcf040c95fe144504957a52dc717325ec03c555d14800a421f6ef1226f5108dfc1dd240e9e3a | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Cs | Cs | A | [
"Cs"
] | [
1
] | [
55
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__54"
] | null | {"frame_id": 54, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Cs, |
PO_c76d00ad40a3902ddb6c40079 | c76d00ad40a3902ddb6c4007974e9a9a3e9e8e13a97cd35fe21f296df6c5e02d78a0f50a5726b0f35e7dec5abc5c6cb7ccee77c709a808574cf85f290c314cc4 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -225,147.502775 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_8cf46834dc4cea1802b231b6b | 8cf46834dc4cea1802b231b6b2f5b5082dfb95ba662142670784d6bede038828d1e7c54c19d9ed2e2d0753a5cb2aac1ba20b9875da5cb599a13257c7b2f136df | 8cf46834dc4cea1802b231b6b2f5b5082dfb95ba662142670784d6bede038828d1e7c54c19d9ed2e2d0753a5cb2aac1ba20b9875da5cb599a13257c7b2f136df | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ba | Ba | A | [
"Ba"
] | [
1
] | [
56
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__55"
] | null | {"frame_id": 55, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ba, |
PO_96890adb1b19f47f9fa7772c4 | 96890adb1b19f47f9fa7772c4593e3e830855292a9c35bfed0c89559f164f512d5959ecc7ea8152396fe11d256b974a9285dbdfbfbc0043945996c6d50233f3a | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -235,193.575523 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_2ce68bf7cf95f5126db714d65 | 2ce68bf7cf95f5126db714d65de1575339256cdfe4aef0f082402cdbdc0c5fc93b3177cec39478c4a7a7e5614ce2eb681fe1fae745fbba77fa77a2967ff9c09b | 2ce68bf7cf95f5126db714d65de1575339256cdfe4aef0f082402cdbdc0c5fc93b3177cec39478c4a7a7e5614ce2eb681fe1fae745fbba77fa77a2967ff9c09b | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | La | La | A | [
"La"
] | [
1
] | [
57
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__56"
] | null | {"frame_id": 56, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,La, |
PO_bd81504cb79a4fea6f3414d27 | bd81504cb79a4fea6f3414d275f4096e6fd564390a95d493bb30c3e5d87d2f301c673a105af36de6464967c776c530bfae03fdd127333e50bca0d64f4fd76f84 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -245,516.152798 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_9c932ee7ced7c781e34ade62d | 9c932ee7ced7c781e34ade62d109c9500b0cf65a330ba4595b305071433d4830021c101ca17332fa657a9284e9241426cc3055ac0e2eba5a1e234b2ac5392dcb | 9c932ee7ced7c781e34ade62d109c9500b0cf65a330ba4595b305071433d4830021c101ca17332fa657a9284e9241426cc3055ac0e2eba5a1e234b2ac5392dcb | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ce | Ce | A | [
"Ce"
] | [
1
] | [
58
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__57"
] | null | {"frame_id": 57, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ce, |
PO_918f4d325f53d62bedc20c661 | 918f4d325f53d62bedc20c6610adbbbb52449e9c5d910f80346b5a7a32502453a068bb06c45ee0c008cd981a60932bae47233ea1725473595e8cd533abdcc4ab | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -256,120.652284 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_e93eb38aabde53ecde02cd038 | e93eb38aabde53ecde02cd038f2e8505e31fa9c1a3c420a557e4d32ca0b2d9b6b261a977ecc422206d1931616e1fcb8cf3bd61a3912d5f2ffaa2a984f15d946f | e93eb38aabde53ecde02cd038f2e8505e31fa9c1a3c420a557e4d32ca0b2d9b6b261a977ecc422206d1931616e1fcb8cf3bd61a3912d5f2ffaa2a984f15d946f | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Pr | Pr | A | [
"Pr"
] | [
1
] | [
59
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__58"
] | null | {"frame_id": 58, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Pr, |
PO_f043b2fb2837e9a61394f5e52 | f043b2fb2837e9a61394f5e52cb54dba0ca4cbdc54f5814e39cd85c6b1dc8ebf2554a3139d6d53b2f79048e18aa0e603f8813d788d59ca092bca7e74f7231f05 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -267,015.767251 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d449ceb2b1768ba3f1834c2bf | d449ceb2b1768ba3f1834c2bfe80bc0b156d7b239b2ccc11ace867d065772abe83e94f11e2c633a02d939f018310275a5a9706dd953e44b8f01eff4fcb048956 | d449ceb2b1768ba3f1834c2bfe80bc0b156d7b239b2ccc11ace867d065772abe83e94f11e2c633a02d939f018310275a5a9706dd953e44b8f01eff4fcb048956 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Nd | Nd | A | [
"Nd"
] | [
1
] | [
60
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__59"
] | null | {"frame_id": 59, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Nd, |
PO_fd53ae71214cb0e1d6d34894e | fd53ae71214cb0e1d6d34894e559a26aeba68ac6d2c0ac1ff16530a812ab179b78ddb9b5578d381262c0b43076a926fe7a0dc2e8c2234173ecb89629f1965cc3 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -278,204.269767 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_34dca70c15a18f3b53d592fda | 34dca70c15a18f3b53d592fdaccef479863a988dc2818c54f3008caf8410fc9c47de607100f54d385ee5575f7297c2e84d3a4088847e355c44efddf1d313ce61 | 34dca70c15a18f3b53d592fdaccef479863a988dc2818c54f3008caf8410fc9c47de607100f54d385ee5575f7297c2e84d3a4088847e355c44efddf1d313ce61 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Pm | Pm | A | [
"Pm"
] | [
1
] | [
61
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__60"
] | null | {"frame_id": 60, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Pm, |
PO_76e984aa5d36f5c01c1dc7dac | 76e984aa5d36f5c01c1dc7dacda78744ff58e4979eaf28f37033a165c122a1e82fb0b3422c14f4162c92242dd89f282f65c1e22c522f033913b1ecbb14c96424 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -289,691.048529 | [
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_c7352f5bff06a3a3ad966616d | c7352f5bff06a3a3ad966616d8936273673a66cca09a5b8622b6ebfeb8e5f39abf095cf487f3cc9fd1ca5a7ff3d426cf420cf8168f0061b975d441e9b8cb1d05 | c7352f5bff06a3a3ad966616d8936273673a66cca09a5b8622b6ebfeb8e5f39abf095cf487f3cc9fd1ca5a7ff3d426cf420cf8168f0061b975d441e9b8cb1d05 | [
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false,
false,
false
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"Sm"
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1
] | [
62
] | 1 | 1 | 0 | [
0,
0,
0
] | [
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PO_c477ea5278baf19d2f4b2739b | c477ea5278baf19d2f4b2739bea6ebb0a24f0b4257ea2793ea6b8e96062fa24b96391aca1e0e2391f6da99edc0ef217e5450b0359532302bc6591a9c82b7efa8 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -301,481.108421 | [
[
0,
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0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_8ddc6cf04180c80594797480e | 8ddc6cf04180c80594797480eef9132b3e35798327de93850f7f3ab104fcd780a819ba2c1ff43d5ff93ec62c4a42c2769633f5fe318183dd16d07bd689c5e494 | 8ddc6cf04180c80594797480eef9132b3e35798327de93850f7f3ab104fcd780a819ba2c1ff43d5ff93ec62c4a42c2769633f5fe318183dd16d07bd689c5e494 | [
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false,
false,
false
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"Eu"
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1
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63
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0,
0,
0
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PO_3ae23b724599eea67cdf772a4 | 3ae23b724599eea67cdf772a47836411a266a422b97d9adef1b688a1c4d96e021af55deadb4d169a30caf0ed8fbe45240bed5374a11e5f89372276b7268ae6e3 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -313,581.250782 | [
[
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0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5215fa0dc34a0e89df9e9aac9 | 5215fa0dc34a0e89df9e9aac9f014fd371489479ede3d40572f0ff8256f5644fa41b57137b362483c1f82a78b6cd862cde647f9b846d21b8f7ca70ff568fdc28 | 5215fa0dc34a0e89df9e9aac9f014fd371489479ede3d40572f0ff8256f5644fa41b57137b362483c1f82a78b6cd862cde647f9b846d21b8f7ca70ff568fdc28 | [
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0
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false,
false,
false
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"Gd"
] | [
1
] | [
64
] | 1 | 1 | 0 | [
0,
0,
0
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PO_7efa312521c5c91ff05e25e5f | 7efa312521c5c91ff05e25e5f77bec8febadefd4d86067b443e47b7054bf9f7bb21f0438f2aad2560408471d4d312bdd7c0fdda5129370dfda9c08827d443c74 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -325,991.496945 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_bd155a41fc0fd778e0a28e9e1 | bd155a41fc0fd778e0a28e9e14aa9fd1ed902b56eb79196474e8cffe99abe91ae191b55b1bc37bead8ccffe002b7f63588c92786fc45c448b89ef81719118e4e | bd155a41fc0fd778e0a28e9e14aa9fd1ed902b56eb79196474e8cffe99abe91ae191b55b1bc37bead8ccffe002b7f63588c92786fc45c448b89ef81719118e4e | [
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[
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0,
0
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false,
false,
false
] | Tb | Tb | A | [
"Tb"
] | [
1
] | [
65
] | 1 | 1 | 0 | [
0,
0,
0
] | [
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PO_c91384ea6b4356d7e6b89ab18 | c91384ea6b4356d7e6b89ab1829b0d25ceed351a4c13841d3ac330dc5e6c97deb341ba096db0d6dac92cc0b6579b02a1c87b855442d4c8c7d70f5581ffa416b5 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -338,722.349812 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_af33e9ba6aa761b6ef6f8f9fd | af33e9ba6aa761b6ef6f8f9fd0e4da5f38d7f78ccf47fa3dbf2c2a5c08ad21ca97ee6a3d4d4f479c2dba5224c3988ce9e0ca7355e35da234bbe39eada77a6da3 | af33e9ba6aa761b6ef6f8f9fd0e4da5f38d7f78ccf47fa3dbf2c2a5c08ad21ca97ee6a3d4d4f479c2dba5224c3988ce9e0ca7355e35da234bbe39eada77a6da3 | [
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[
0,
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0,
0
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] | [
false,
false,
false
] | Dy | Dy | A | [
"Dy"
] | [
1
] | [
66
] | 1 | 1 | 0 | [
0,
0,
0
] | [
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] | null | {"frame_id": 65, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Dy, |
PO_ef86a9bf522ed8eb25783ebca | ef86a9bf522ed8eb25783ebca870eb71a8365d930ce2be116f00e7d943ad7e25aaa465d02862f5f6495f3fe8bc11c0b89ea4dccbd33b7fe77b2ef97b3cb242ff | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -351,777.504669 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_3ed4b5f87e85e84572ccacca0 | 3ed4b5f87e85e84572ccacca0d1c10578bb74725f7def2c809dae37883e569ab582a270b092629fafe0dafaa94bb116ffedd373dcaefb8a9ea42cdebb4888fd2 | 3ed4b5f87e85e84572ccacca0d1c10578bb74725f7def2c809dae37883e569ab582a270b092629fafe0dafaa94bb116ffedd373dcaefb8a9ea42cdebb4888fd2 | [
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[
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[
0,
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0
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | Ho | Ho | A | [
"Ho"
] | [
1
] | [
67
] | 1 | 1 | 0 | [
0,
0,
0
] | [
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] | null | {"frame_id": 66, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ho, |
PO_b74b33101a97d296b656c7401 | b74b33101a97d296b656c7401c54c20fbb777c1c05b1234c7083a44fe0ddff077fc24fe8e2a2b6d5aabe510ae5abe0e2f31b4604334844b6365855a696c99000 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -365,162.537605 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_997f00dd50358d1d96c3aafd2 | 997f00dd50358d1d96c3aafd2d8ecfa0bdd1ea1387b1764229122121aad58b6d09395b3d45d688dabfc0a69ef2d58f69b675e00a6258d6a7a8df258a09d85bf5 | 997f00dd50358d1d96c3aafd2d8ecfa0bdd1ea1387b1764229122121aad58b6d09395b3d45d688dabfc0a69ef2d58f69b675e00a6258d6a7a8df258a09d85bf5 | [
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[
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[
0,
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | Er | Er | A | [
"Er"
] | [
1
] | [
68
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__67"
] | null | {"frame_id": 67, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Er, |
PO_089d2480b29fdb58aa70f697c | 089d2480b29fdb58aa70f697c86a48490230b0b3acbd3c373525b0ee97d64a4eb3f25cb1843665898b36fc26c9170f2d76af914b6e720201511e0363f7498d06 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -378,883.16229 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_56df1cb61d89a4041dc9d290d | 56df1cb61d89a4041dc9d290d635267ba90c70595cb9c29f0f23346e1366a02c2303ef140e0ea7f5b147eb68ad8883fb7c8c5b17186c7bed9821c1141fca69d4 | 56df1cb61d89a4041dc9d290d635267ba90c70595cb9c29f0f23346e1366a02c2303ef140e0ea7f5b147eb68ad8883fb7c8c5b17186c7bed9821c1141fca69d4 | [
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[
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[
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] | [
[
0,
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0
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] | [
false,
false,
false
] | Tm | Tm | A | [
"Tm"
] | [
1
] | [
69
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__68"
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PO_237750ce66ca4070d67b7b264 | 237750ce66ca4070d67b7b264a480ec5a4580eb5b376124169458f369984023975e3bb1523ebddf84d1f13fc6bdf7612f4a5834f1fd2b20e944c3959db01c736 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -392,945.209843 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_af0f3e48f5735a60c8b42dc37 | af0f3e48f5735a60c8b42dc37f9267fc0a749963353b8347449d6de543f52252938e9eeff7c82fa0aefe4d20f4a90466569ed87d793f5ef3c1dca7a44de2e19f | af0f3e48f5735a60c8b42dc37f9267fc0a749963353b8347449d6de543f52252938e9eeff7c82fa0aefe4d20f4a90466569ed87d793f5ef3c1dca7a44de2e19f | [
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[
0,
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] | [
[
0,
0,
0
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] | [
false,
false,
false
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"Yb"
] | [
1
] | [
70
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__69"
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PO_9c43facca223aec167d6df266 | 9c43facca223aec167d6df266867c6902d9f968a5b795e5e6fcfb1a7d5ea15953ea5543fcda1b43a5e17b19de092bf9db3b8f8312d9f5654c4e46cf63ad167f4 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -407,352.592218 | [
[
0,
0,
0
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] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_6be0c4238dd1ba33ebc20ac58 | 6be0c4238dd1ba33ebc20ac58fac95a5e6bc306af4c8b42d1f4240ef4d1857c44d7b9ff86df1d488b754b9996b115b2f15748b46b36087c50a451f104088ed9a | 6be0c4238dd1ba33ebc20ac58fac95a5e6bc306af4c8b42d1f4240ef4d1857c44d7b9ff86df1d488b754b9996b115b2f15748b46b36087c50a451f104088ed9a | [
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[
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] | [
false,
false,
false
] | Lu | Lu | A | [
"Lu"
] | [
1
] | [
71
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__70"
] | null | {"frame_id": 70, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Lu, |
PO_7385d1b6a3d7b5e7721858cd2 | 7385d1b6a3d7b5e7721858cd2c8a72c1ee9f1e6f173ca6e4a116bd093ad62deff9122fbf5607c9d6741389abff96b23b7a7798a108eac76bba539055af37a935 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -422,108.206085 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a1f21b0258826b31418c25d3a | a1f21b0258826b31418c25d3ab198004185fe7be7668034e7f78441cec6f789365b397978d6649a72af19b808b81618ed7a4f9660b37d55da12577b4b6dcdd3f | a1f21b0258826b31418c25d3ab198004185fe7be7668034e7f78441cec6f789365b397978d6649a72af19b808b81618ed7a4f9660b37d55da12577b4b6dcdd3f | [
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[
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[
0,
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | Hf | Hf | A | [
"Hf"
] | [
1
] | [
72
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__71"
] | null | {"frame_id": 71, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Hf, |
PO_f69a0b87c4d0bd5954eaa85c9 | f69a0b87c4d0bd5954eaa85c98cd5ad79ad0769ebb51cd3b5324ca59137d0a5aa6e6662c6287136f7bd8e51b395130b19e1919a0c1fb7860409e9bd2aa7ee38f | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -437,217.61301 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a82bfafbc68a39d245adbaa0a | a82bfafbc68a39d245adbaa0aef11ff0632ca6d0cea53a00864a652564f306617cb581b33365315dd6e62264edd5e4d1f8cb2d66bb4890b0708b74e76f0d566a | a82bfafbc68a39d245adbaa0aef11ff0632ca6d0cea53a00864a652564f306617cb581b33365315dd6e62264edd5e4d1f8cb2d66bb4890b0708b74e76f0d566a | [
[
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[
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[
0,
0,
0
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] | [
[
0,
0,
0
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] | [
false,
false,
false
] | Ta | Ta | A | [
"Ta"
] | [
1
] | [
73
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__72"
] | null | {"frame_id": 72, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ta, |
PO_3ca4d20a1aa5a0c1f1e89d441 | 3ca4d20a1aa5a0c1f1e89d441612622aa0baf82590d85c74b4aaa5c0513dee06b076a73d7f52397c7b7ac6c6223dfeca5fd08c3c5fb99469d7d303c2ff6620a0 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -452,686.7092 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_869140e95ea3f14b2ad6467a8 | 869140e95ea3f14b2ad6467a83529d5e8db96a6a0bddb87a50981c37ae2364d099e394fa2f7748d5a58007dd8043cc4cfcaa00a0f9164e558189f27168be8c99 | 869140e95ea3f14b2ad6467a83529d5e8db96a6a0bddb87a50981c37ae2364d099e394fa2f7748d5a58007dd8043cc4cfcaa00a0f9164e558189f27168be8c99 | [
[
0,
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[
0,
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0
],
[
0,
0,
0
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] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__73"
] | null | {"frame_id": 73, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,W, |
PO_4138d7c5ba52bc1155ab2ecec | 4138d7c5ba52bc1155ab2ecec14f5912dcfe9803779eb64842eb83bf3a0013a96de888caebbaf82cb503013f06bd606adceb1a86eff6d65119b862e947c6e9d6 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -468,521.635703 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_397b71aff33e8011512857bf0 | 397b71aff33e8011512857bf06d97bfd1da2737d3068c9db9cf12925da8d2a454bc2fcd9b5efa11b3b9fed1c7f57301bcf486d4e7efc9736afa3cab0dd227c2d | 397b71aff33e8011512857bf06d97bfd1da2737d3068c9db9cf12925da8d2a454bc2fcd9b5efa11b3b9fed1c7f57301bcf486d4e7efc9736afa3cab0dd227c2d | [
[
0,
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[
0,
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0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Re | Re | A | [
"Re"
] | [
1
] | [
75
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__74"
] | null | {"frame_id": 74, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Re, |
PO_956743c2a51264fe3b761fe37 | 956743c2a51264fe3b761fe37469b80fc0739ea2cd1c2cf72946cb059191699310dedbc755b3b582bffe1ef86e7603479892cfc4c64ddc26b7dfcd6db7d06435 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -484,728.772487 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_da4967d9d880b97d227cd32d4 | da4967d9d880b97d227cd32d4f23567b656940e2349b590b011afca7b7967e1d4e36d0c144b5f3a54185b7fa615ac3242cd71e5ffb673f4b2263d5aba7ed47c3 | da4967d9d880b97d227cd32d4f23567b656940e2349b590b011afca7b7967e1d4e36d0c144b5f3a54185b7fa615ac3242cd71e5ffb673f4b2263d5aba7ed47c3 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Os | Os | A | [
"Os"
] | [
1
] | [
76
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__75"
] | null | {"frame_id": 75, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Os, |
PO_5c3e1f9bb22aef3e8b0e1f79d | 5c3e1f9bb22aef3e8b0e1f79d65af945351ef70d98fb5c0de15ad202d305e3666759a5958fe21ec0e592da71c1de5e7ae2b416fd9f30ad44a3ba114717929ddf | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -501,315.049934 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_10f276b590dd8417c00ae0528 | 10f276b590dd8417c00ae05280ca2e65c926e92f48eb26277760096a1ac456d745b578af28d857978048c0bbc72028da9c362d53b6020daf562e64a0c5fa86cf | 10f276b590dd8417c00ae05280ca2e65c926e92f48eb26277760096a1ac456d745b578af28d857978048c0bbc72028da9c362d53b6020daf562e64a0c5fa86cf | [
[
0,
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[
0,
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0
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[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ir | Ir | A | [
"Ir"
] | [
1
] | [
77
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__76"
] | null | {"frame_id": 76, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Ir, |
PO_825f903a8dd5de5a859741c81 | 825f903a8dd5de5a859741c813c09f1e5f13fd18eed8aad5c27a3df2c99ccfd66065f345077f0c70173b6a15dde9b92fffab782e98b2a4985eb2d33cb1514f6a | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -518,286.006467 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_70bc0d49f3d1eb368d2d3514c | 70bc0d49f3d1eb368d2d3514c4663f43dace89590aa1359046cbc2e6a2e0e252b80a9bbb375bfa9a1c32817d975089387ce8afa88036891992c8732968201c81 | 70bc0d49f3d1eb368d2d3514c4663f43dace89590aa1359046cbc2e6a2e0e252b80a9bbb375bfa9a1c32817d975089387ce8afa88036891992c8732968201c81 | [
[
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Pt | Pt | A | [
"Pt"
] | [
1
] | [
78
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__77"
] | null | {"frame_id": 77, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Pt, |
PO_736da9d47f00f1fab3c536d68 | 736da9d47f00f1fab3c536d6894cd524fa8cada971471b05b0368fb93d52f1569562867dc1e5e3de7aad24f68edee5dbd811394ab8c38bedbe159a534023da5b | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -535,650.911228 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_26fbe74cf2ac11eea7cede65d | 26fbe74cf2ac11eea7cede65d72c78f487352381e71557367637a7a84083bc66a18e926b310f88c899363c16fed0445cdb2389a1c7b48a530940f20586ff827a | 26fbe74cf2ac11eea7cede65d72c78f487352381e71557367637a7a84083bc66a18e926b310f88c899363c16fed0445cdb2389a1c7b48a530940f20586ff827a | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Au | Au | A | [
"Au"
] | [
1
] | [
79
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__78"
] | null | {"frame_id": 78, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Au, |
PO_47d832eee07c2e8a824c893be | 47d832eee07c2e8a824c893be1c6499fce6e96b647ba874b949d4c0a10fdfe25a144ad55d8e49834b62e1d91af34cf6ddb7e43497fb6c14707d161e6e340b020 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -553,415.545011 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_023dc10fb3a02110a57db7d69 | 023dc10fb3a02110a57db7d695aa57525af5720c624138a32f06e069bd10a60017f1f516793888eea859c87f5cc1cdcb8ce5c3a52aa050198869fa5cfa32e1c9 | 023dc10fb3a02110a57db7d695aa57525af5720c624138a32f06e069bd10a60017f1f516793888eea859c87f5cc1cdcb8ce5c3a52aa050198869fa5cfa32e1c9 | [
[
0,
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[
0,
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0
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[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Hg | Hg | A | [
"Hg"
] | [
1
] | [
80
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__79"
] | null | {"frame_id": 79, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Hg, |
PO_dc1ae09047ff87bda15c87e4d | dc1ae09047ff87bda15c87e4daa20e04b1c7a267f7ec4a89bfd9d79e5c6bf62d437fa479955d5622ee43b3072bdd941d59d6b1178b74c1338533ead45fa3ae9e | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -571,580.004956 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_481c435e28083c569b1cbbdd7 | 481c435e28083c569b1cbbdd7de1860e9b5c9e323ceedec97040c5f8598812c1b1f48d31aa262d6df8d3c74efb6381d6ee40143832ef23c051bb02356e59d67f | 481c435e28083c569b1cbbdd7de1860e9b5c9e323ceedec97040c5f8598812c1b1f48d31aa262d6df8d3c74efb6381d6ee40143832ef23c051bb02356e59d67f | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Tl | Tl | A | [
"Tl"
] | [
1
] | [
81
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__80"
] | null | {"frame_id": 80, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Tl, |
PO_9848c7c7caf13f45d22b4da55 | 9848c7c7caf13f45d22b4da553950684974a98959c0439b175000d2b2d55c65b11400062f95be48098532250868388b2731493459bc979f5304062794860ae1c | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -590,155.416417 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b0ebbe153b5d548fe69d28d9f | b0ebbe153b5d548fe69d28d9fb6b8389d519fd68ac7ca65c51fccba436200d19fe89a2c18ec42cd54c14de8e52b79ffe0e83124a7fd43b948c270bb00722f3df | b0ebbe153b5d548fe69d28d9fb6b8389d519fd68ac7ca65c51fccba436200d19fe89a2c18ec42cd54c14de8e52b79ffe0e83124a7fd43b948c270bb00722f3df | [
[
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Pb | Pb | A | [
"Pb"
] | [
1
] | [
82
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__81"
] | null | {"frame_id": 81, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Pb, |
PO_404f138789ef38bd6679e344c | 404f138789ef38bd6679e344ccc443b4af2366d1a69577a1ff67f6fb4d78ebedc706eaddb25514fe9c9267d6232e762aad8237f551d6a917e9ea93e9b5bbe429 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -609,149.524373 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_680eac6ba731793ccf054ad00 | 680eac6ba731793ccf054ad0054b1294ab3789f546f89f775c527bcae3c6bf2b9e4a2f03620545895066101289cec5e2c7e0d2e9bc204770e22d74e6f3c89a78 | 680eac6ba731793ccf054ad0054b1294ab3789f546f89f775c527bcae3c6bf2b9e4a2f03620545895066101289cec5e2c7e0d2e9bc204770e22d74e6f3c89a78 | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Bi | Bi | A | [
"Bi"
] | [
1
] | [
83
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__82"
] | null | {"frame_id": 82, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Bi, |
PO_7c8a266bab86729eacd0fcf3e | 7c8a266bab86729eacd0fcf3e5c6f7b8f3e5c13bf6568ff3d4a90f1fb8cc7a2d33b7607ee1871bfd19bac39962114f13c93b376567a76842919dae91ea812ae7 | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -628,570.567051 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_acf7a8b23609b3f8c616233f0 | acf7a8b23609b3f8c616233f0d4126ba707c28af7e001f065cfc3b13f069da96ebf55d223e6813fda303e0928ff2093516c4131ef2129ee4103429d9dc0c136f | acf7a8b23609b3f8c616233f0d4126ba707c28af7e001f065cfc3b13f069da96ebf55d223e6813fda303e0928ff2093516c4131ef2129ee4103429d9dc0c136f | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Po | Po | A | [
"Po"
] | [
1
] | [
84
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__83"
] | null | {"frame_id": 83, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,Po, |
PO_8f9b280fb26a56bbdf047201c | 8f9b280fb26a56bbdf047201c20627eca5ac8d83486a2e2b6f1521c40d3e4eb6dcd25021fd76a2b585e0eef52ea4f743a63fc31a8867ee583c4e64c74cbce45f | 2026-05-21T20:44:28 | DS_zs8bsrqnmyn0_0 | 1 | FHI-aims v250806 | DFT-PBE | -648,427.183107 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a4dc031b146b3df96e6bd3304 | a4dc031b146b3df96e6bd33044ce8c1f06a81ce00cd49ca1f598c571f669976e7d786a609cbb528488fddfd0ea90087c2392a432a77b07fb7f4d0eab8efa8f74 | a4dc031b146b3df96e6bd33044ce8c1f06a81ce00cd49ca1f598c571f669976e7d786a609cbb528488fddfd0ea90087c2392a432a77b07fb7f4d0eab8efa8f74 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | At | At | A | [
"At"
] | [
1
] | [
85
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_PBE__monomers__84"
] | null | {"frame_id": 84, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "PBE GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "All settings consistent with r2SCAN MAD-1.5 calculations. For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the co... | true | false | ,At, |
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Cite this dataset
Malosso, C., Bigi, F., Pegolo, P., Abbott, J. W., Loche, P., Rossi, M., Ceriotti, M., and Mazitov, A. Massive Atomic Diversity MAD-1.5 PBE. ColabFit, 2026. https://doi.org/None
Cite this dataset
Malosso, C., Bigi, F., Pegolo, P., Abbott, J. W., Loche, P., Rossi, M., Ceriotti, M., and Mazitov, A. Massive Atomic Diversity MAD-1.5 PBE. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
Massive Atomic Diversity MAD-1.5 PBE
Description
A subset of the MAD-1.5 (Massive Atomic Diversity version 1.5) structures recomputed with the PBE GGA functional, covering the MAD-1 subsets (MC3D, MC3D-rattled, MC3D-random, MC3D-surface, MC3D-cluster, MC2D, SHIFTML-molcrys, SHIFTML-molfrags) plus monomers and MC3D-random-extended from the new MAD-1.5 subsets. All DFT settings are consistent with the r2SCAN calculations: FHI-aims (version 250806) all-electron code with tight NAO basis sets (species defaults 2020), 8 Angstrom^-1 k-point density for periodic systems, Gaussian smearing of 0.05 eV, and SCF convergence thresholds of 1e-6 eV (energy), 1e-4 eV/Angstrom (forces), and 1e-5 e*a0^-3 (electron density). Cross-validation splits are consistent with the r2SCAN train/val/test splits; this file contains all three splits combined. PBE targets were used in PET-MAD-1.5 model training with separate prediction heads alongside r2SCAN targets, improving force accuracy by approximately 25% relative to r2SCAN-only training. As a lower level of theory, this dataset is less carefully curated than the primary r2SCAN dataset; PBE heads are discarded from the final released models.
Dataset authors
Cesare Malosso, Filippo Bigi, Paolo Pegolo, Joseph W. Abbott, Philip Loche, Mariana Rossi, Michele Ceriotti, Arslan Mazitov
Publication
https://doi.org/10.48550/arXiv.2603.02089
Original data link
https://doi.org/10.24435/materialscloud:jc-9f
License
CC-BY-4.0
Number of unique molecular configurations
101493
Number of atoms
2620250
Elements included
Ac, Ag, Al, Am, Ar, As, At, Au, B, Ba, Be, Bi, Bk, Br, C, Ca, Cd, Ce, Cf, Cl, Cm, Co, Cr, Cs, Cu, Dy, Er, Es, Eu, F, Fe, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Md, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, No, Np, O, Os, P, Pa, Pb, Pd, Pm, Po, Pr, Pt, Pu, Ra, Rb, Re, Rh, Rn, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomization energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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