property_id stringlengths 28 28 | property_hash stringlengths 128 128 | last_modified timestamp[us]date 2026-05-21 20:36:26 2026-05-21 20:40:23 | dataset_id stringclasses 1
value | multiplicity int32 1 1 | software stringclasses 1
value | method stringclasses 1
value | energy float64 -65,737,592.38 -12.35 | atomic_forces listlengths 1 352 | 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 -2,926.61 208 | max_force_norm float64 0 100 | mean_force_norm float64 0 99.9 | 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 1 352 | pbc listlengths 3 3 | chemical_formula_hill stringlengths 1 70 | chemical_formula_reduced stringlengths 1 70 | chemical_formula_anonymous stringlengths 1 50 | elements listlengths 1 33 | elements_ratios listlengths 1 33 | atomic_numbers listlengths 1 352 | nsites int32 1 352 | nelements int32 1 33 | nperiodic_dimensions int32 0 3 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringlengths 646 661 | has_forces bool 1
class | has_stress bool 2
classes | element_filter stringlengths 3 94 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4e295b88cec324ef80e8a664d | 4e295b88cec324ef80e8a664d96f6493c1f84656bf94e25bd07fe2bc18e808c4e91a7f220bc24ca632b02c9511e5993669c8fc2147a526146b50110cc8e03161 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -12.3508 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5c8b5706b8ecb8b823fc2d3e0 | 5c8b5706b8ecb8b823fc2d3e0ae31ec89a96d6ba76c1c7f24a5f05374d7b33279be47f782e117e634c2d76806c8f8b376959d2070e9663399fb4e2196196ecda | 5c8b5706b8ecb8b823fc2d3e0ae31ec89a96d6ba76c1c7f24a5f05374d7b33279be47f782e117e634c2d76806c8f8b376959d2070e9663399fb4e2196196ecda | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | H | H | A | [
"H"
] | [
1
] | [
1
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__0"
] | null | {"frame_id": 0, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,H, |
PO_9650fcc9e7128c135108ee125 | 9650fcc9e7128c135108ee1255c759532ea62be55caab6f23efb6075934e8d2ac28c68f5f212ca20d13cf2b637c9f73121f3829e4fd94a11e7a8eb3f2df71e0b | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -79.049977 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a77d9611d4cded3889477cdba | a77d9611d4cded3889477cdbac35941ace253ea48d53c8b5f3bf4c24f270f20830daf0685f7af183664bd3c75e62d0d10127a3e1e07c6b598f4211519b536f05 | a77d9611d4cded3889477cdbac35941ace253ea48d53c8b5f3bf4c24f270f20830daf0685f7af183664bd3c75e62d0d10127a3e1e07c6b598f4211519b536f05 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | He | He | A | [
"He"
] | [
1
] | [
2
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__1"
] | null | {"frame_id": 1, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,He, |
PO_69ad97b9bd090813982957344 | 69ad97b9bd09081398295734441ac3acb03d47c7fee4e462f2fec5b2960307355fca4607cee3d920171f4c577b6f32575da2e6ac09566984dcfe8323e3638db9 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -203.169201 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_28be968084d37055b251905d1 | 28be968084d37055b251905d17b85f1c34bdfcf17b98b7a5ca771a76d4bd33e40b8fb1dcec91742fa9f96dc00cdf205bd1f596a3b886123ec36e2055a82ba70f | 28be968084d37055b251905d17b85f1c34bdfcf17b98b7a5ca771a76d4bd33e40b8fb1dcec91742fa9f96dc00cdf205bd1f596a3b886123ec36e2055a82ba70f | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Li | Li | A | [
"Li"
] | [
1
] | [
3
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__2"
] | null | {"frame_id": 2, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,Li, |
PO_6f7dba05b8ef2394a2bbf0271 | 6f7dba05b8ef2394a2bbf0271e17842274a2c3b0ef982683b762e040ed0958c509a0cb5f8cc8a309d3a77f97b3c41da8e6f4455447c6d931117670326e8273f6 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -398.708474 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b808eaffb19a8e69c6cd6b429 | b808eaffb19a8e69c6cd6b4297d0c6c23b25b1e6acd1054b4014995f1eb48c4a32ad9b7bb13467f297a39e50b150dbe4db34071df4c8de444e539e5122400040 | b808eaffb19a8e69c6cd6b4297d0c6c23b25b1e6acd1054b4014995f1eb48c4a32ad9b7bb13467f297a39e50b150dbe4db34071df4c8de444e539e5122400040 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Be | Be | A | [
"Be"
] | [
1
] | [
4
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__3"
] | null | {"frame_id": 3, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,Be, |
PO_5de36cae166c4eb33ab96fd98 | 5de36cae166c4eb33ab96fd98bd611d726fdd0a074acea5b1f74e9ec9d70763791edc411372d98fee9864f5e2efd7fbef8900a374572ba328bb17c54ec255638 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -669.95091 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_fe5ccff65961315a8fe452d54 | fe5ccff65961315a8fe452d54926c67e0ac41481c3c8814287a045e88224c53db49a474a332ec730418561592e258bb7d8248fefd4c083712710436b5457086e | fe5ccff65961315a8fe452d54926c67e0ac41481c3c8814287a045e88224c53db49a474a332ec730418561592e258bb7d8248fefd4c083712710436b5457086e | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | B | B | A | [
"B"
] | [
1
] | [
5
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__4"
] | null | {"frame_id": 4, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,B, |
PO_aed2b68da4d9285b52a009763 | aed2b68da4d9285b52a0097636d05136cfeb59986eebd465b311d96ee378d1e3677bd317579a4cc6efef8655774715515123e607296c53576c618ece3996764d | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,028.078219 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_f7854cbe58648747543a2c429 | f7854cbe58648747543a2c429fd0fb8c5b3e6d69daf15538d7ac3da69677381f788e54efb84ff74c63fc121b3cdf44a15478b984bc9b57a484a4fd71935dad5f | f7854cbe58648747543a2c429fd0fb8c5b3e6d69daf15538d7ac3da69677381f788e54efb84ff74c63fc121b3cdf44a15478b984bc9b57a484a4fd71935dad5f | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | C | C | A | [
"C"
] | [
1
] | [
6
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__5"
] | null | {"frame_id": 5, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,C, |
PO_9762b8ee3fa967ed8797a36a2 | 9762b8ee3fa967ed8797a36a27fa6db58d21768a3844d83ed8cec8286e48fba2de63c308040c7d298cb9036bee30d12c09533668df61859f187fac43ef3c3713 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,482.376875 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b952b87ecc92a3c211731b5b7 | b952b87ecc92a3c211731b5b75327d29d55122275819c8b5ce02e6fab4215ff31becbd4bbcd372959ab39654151491161dc4a2c9969b77058ebcfc96fd2d9080 | b952b87ecc92a3c211731b5b75327d29d55122275819c8b5ce02e6fab4215ff31becbd4bbcd372959ab39654151491161dc4a2c9969b77058ebcfc96fd2d9080 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | N | N | A | [
"N"
] | [
1
] | [
7
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__6"
] | null | {"frame_id": 6, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,N, |
PO_282567be01a04ce3aecded895 | 282567be01a04ce3aecded89513e6e71c79bfffd4e36ee26e5307c14e9305b87858057a06d8c22262c5132ea92b26ceeb9f0908c2f929b2d4c0c63ed0f17fef3 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,042.084114 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_8fd4185d2907c97aec12d2e71 | 8fd4185d2907c97aec12d2e719c7238c91e007d2665ddd3f8fbb181b5eec8faeb5509d17535982846dceb866132c3518acf4a161578485b2cccc0cdde84dd893 | 8fd4185d2907c97aec12d2e719c7238c91e007d2665ddd3f8fbb181b5eec8faeb5509d17535982846dceb866132c3518acf4a161578485b2cccc0cdde84dd893 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | O | O | A | [
"O"
] | [
1
] | [
8
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__7"
] | null | {"frame_id": 7, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,O, |
PO_d9e1413f5c7bb55d5be3d0cb6 | d9e1413f5c7bb55d5be3d0cb655acb2b0b0688ecf13de5058d9a6d6268fe75ffb9b1c5904cd65dba59e43a89f4a9e8b0da3b93b380d1803815bf81ff0fe909f1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,716.405122 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d366c1906b4b68ba3364cc5b7 | d366c1906b4b68ba3364cc5b7d9d10f8fb4a0dbbcba861ce51d8ef42071c5e796167c6b51c0d1e9d6947432cfb07e54125891f9fad69cd83b18c8fa32cf8cc5d | d366c1906b4b68ba3364cc5b7d9d10f8fb4a0dbbcba861ce51d8ef42071c5e796167c6b51c0d1e9d6947432cfb07e54125891f9fad69cd83b18c8fa32cf8cc5d | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | F | F | A | [
"F"
] | [
1
] | [
9
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__8"
] | null | {"frame_id": 8, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,F, |
PO_8063591b2df6a0af4e12944f0 | 8063591b2df6a0af4e12944f0cbfa59a7af9a8cd714a71084402fb64ff271295e363a2108997dfe04db84e4e9d0a7fe4b7a2414c045cc22c2b0c744000a02acb | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,514.525045 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_4fc9457118213fa0b690ca402 | 4fc9457118213fa0b690ca402d91e698e16d5bf1ad873581747e66a1df67b3ba08307fdd6e0ebb5fc963b9120e972afcdecca539113ce5663aadd70453810610 | 4fc9457118213fa0b690ca402d91e698e16d5bf1ad873581747e66a1df67b3ba08307fdd6e0ebb5fc963b9120e972afcdecca539113ce5663aadd70453810610 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ne | Ne | A | [
"Ne"
] | [
1
] | [
10
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__9"
] | null | {"frame_id": 9, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF co... | true | false | ,Ne, |
PO_7acce111ef02d924724021053 | 7acce111ef02d924724021053a4e87a11831ccdf10ddec3e251487a1cc8f62249e84702285f844506d57c0febae7eae830f607164e59415348b29040d0e465db | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -4,423.975921 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_e431e11f29338b41be2246e96 | e431e11f29338b41be2246e96e1af4ef93ca1754d07f2f202f2bfa4d35a38c2890e975b6d1d598c1535fa0e0c57ad73affedab23aa5f8ab1305eaad5aa4d8308 | e431e11f29338b41be2246e96e1af4ef93ca1754d07f2f202f2bfa4d35a38c2890e975b6d1d598c1535fa0e0c57ad73affedab23aa5f8ab1305eaad5aa4d8308 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Na | Na | A | [
"Na"
] | [
1
] | [
11
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__10"
] | null | {"frame_id": 10, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Na, |
PO_0b3cc3b74fe75db6e496e43af | 0b3cc3b74fe75db6e496e43affff29cb0d3ab666e0b6ba9f1fa0cb1f5c6a31ea53fba2c90add10b96e2bc94f25a63c3db2c37c581232d057e2c2a8074f7e519e | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -5,456.874173 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_297503ec891debcc9b95ddb27 | 297503ec891debcc9b95ddb278b661c94515f28aaa22f8b020a7b1745d66717fd74fa230b1b5363e03337561b66585f9dba425c68cd91a06d8962e0f04bff3f0 | 297503ec891debcc9b95ddb278b661c94515f28aaa22f8b020a7b1745d66717fd74fa230b1b5363e03337561b66585f9dba425c68cd91a06d8962e0f04bff3f0 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Mg | Mg | A | [
"Mg"
] | [
1
] | [
12
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__11"
] | null | {"frame_id": 11, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Mg, |
PO_ef92c91fc15f7ce1a86d658a3 | ef92c91fc15f7ce1a86d658a32d97867a54fdcf34aa4c31b6f867b092c48fa636beeb70eebc0cd7ec58a681a22d3d3f5d7fd7b17c9d8bec1690ccfb26bffb7b7 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -6,612.881343 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_6baee39902f0c621b2f29b99f | 6baee39902f0c621b2f29b99fb752416e634aef79abceade19fd58e945370501a6e692ef1e532eb7579fc6f09d00dd9efdcee81ce7e7c17c1eced004576d5dfa | 6baee39902f0c621b2f29b99fb752416e634aef79abceade19fd58e945370501a6e692ef1e532eb7579fc6f09d00dd9efdcee81ce7e7c17c1eced004576d5dfa | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__12"
] | null | {"frame_id": 12, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Al, |
PO_b5389084b6c37cd17191f30c9 | b5389084b6c37cd17191f30c970dfe57bbfdcec434aefff6db40f8245b77b1d769bf8d4c27b5583be800b6884dc8a6ce7c1c58a6ae52dff8301934868d291594 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -7,898.722886 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_78a3d60e5fb6781389deff301 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__13"
] | null | {"frame_id": 13, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Si, |
PO_9eee15ed8d67417408847a6a1 | 9eee15ed8d67417408847a6a16beb72a46deb53fa8ae5c15e8e75365d13f7bfb9e1648fe1c7effc4b5654d203dd07ca10e8b639fc5d59880cb7939c66bd5d42f | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -9,318.968237 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_249795a8fcfc7c25428548411 | 249795a8fcfc7c25428548411314490e48404cb888338a912fb6ac5f54ed2ea8e41755cfd5344cce51bddfcc2a0f30a98cc75d9b23aacf3e67cd10c9bb408f9f | 249795a8fcfc7c25428548411314490e48404cb888338a912fb6ac5f54ed2ea8e41755cfd5344cce51bddfcc2a0f30a98cc75d9b23aacf3e67cd10c9bb408f9f | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__14"
] | null | {"frame_id": 14, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,P, |
PO_09091ded3fa5762fe8893157a | 09091ded3fa5762fe8893157ae2a70152df1d7a6a7bb87e14cf54a897614c90671530842b854e184e71f2965a8afdffba85b72be97611843fa2af2483c622702 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -10,878.272509 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_69259c733707c4d787cf63c2e | 69259c733707c4d787cf63c2e0a5ec7f791da95f76d75e089d3de4942213c048c0e2e102a8b610c136bf40d6cb57128934d60c31a110742dfcd344934d9f2351 | 69259c733707c4d787cf63c2e0a5ec7f791da95f76d75e089d3de4942213c048c0e2e102a8b610c136bf40d6cb57128934d60c31a110742dfcd344934d9f2351 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__15"
] | null | {"frame_id": 15, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,S, |
PO_cad4bd9c2957dafb0f4226c15 | cad4bd9c2957dafb0f4226c15567433ffa5c857d8918c6f3e30735852f6008333aceb7469ad824b100eb365f1476a45af3623748887de908ee9f3568c5227dfe | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -12,581.298941 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_7f4bd27f9e033742bde8e31c6 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__16"
] | null | {"frame_id": 16, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Cl, |
PO_db66267a23ccde84f8f82cf2f | db66267a23ccde84f8f82cf2f7d676412955d61db11c848e5c127b02b314532397e2629f269e1eb947f63a65ed653ae96629d8491023d5cc327e3b2f4cd3b14e | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -14,432.708376 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_bd1565e92743422c1e58c9bec | bd1565e92743422c1e58c9bec187fc5c8483a97214f5021a82aaf6ce8d1e97e583b0f336c4042ec8565dc0012b04ab1e8c7307d7eecbae9a36ba0d84cb921c8f | bd1565e92743422c1e58c9bec187fc5c8483a97214f5021a82aaf6ce8d1e97e583b0f336c4042ec8565dc0012b04ab1e8c7307d7eecbae9a36ba0d84cb921c8f | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__17"
] | null | {"frame_id": 17, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ar, |
PO_47cec27cc963a7fdd63c33f83 | 47cec27cc963a7fdd63c33f83a1d5ff0aef83f0b650aee5c062335ef105e3b1c30e0f5e4ff80008818c98e4003186e47935a9847fd4ec91028bbc4e0954c7d65 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -16,422.492368 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_7d52f50175063bbece867399d | 7d52f50175063bbece867399d27b917e6cbee27dbde8c8591e588e5dfcd2aee875f73e6751f5179e196eeecae7079cd61b1aaec112fa7656adb8faab0e8cf2c5 | 7d52f50175063bbece867399d27b917e6cbee27dbde8c8591e588e5dfcd2aee875f73e6751f5179e196eeecae7079cd61b1aaec112fa7656adb8faab0e8cf2c5 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__18"
] | null | {"frame_id": 18, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,K, |
PO_9589244928b0d27e5cdee6fca | 9589244928b0d27e5cdee6fcae7fdb368142f6261b4a655d1e3d1b536c0c305a4bb22c8f079abbe626e9c51b70bf11b6d02a56bf8c6491a31d0b59943bf1e828 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -18,560.1462 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d922dbc6eb850928e636d45e4 | d922dbc6eb850928e636d45e48bd101d91206bfac770f68ebe6e5fd15f59661c28abc87c46918384884404f2fe04a710c1bf8896009db1246a5c690aef3ac8ca | d922dbc6eb850928e636d45e48bd101d91206bfac770f68ebe6e5fd15f59661c28abc87c46918384884404f2fe04a710c1bf8896009db1246a5c690aef3ac8ca | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__19"
] | null | {"frame_id": 19, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ca, |
PO_5834d08cb640c7bf8e32873db | 5834d08cb640c7bf8e32873dbdf3e70c77d7a9848bef3b4b36c0d7e25944a5deb4b2a7b35e6858a2cde59653da738250034bde90127611675df3528b8a056183 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -20,848.427911 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_cc65c4c4182c8cc74ac7f0d6a | cc65c4c4182c8cc74ac7f0d6a4eb382b635cacc76d74aa2aa5f3b8d180cd0d71789400bda2db5edbbcc1f1e29dcd0c7a6118738fcb458c5f397b28fedce6141a | cc65c4c4182c8cc74ac7f0d6a4eb382b635cacc76d74aa2aa5f3b8d180cd0d71789400bda2db5edbbcc1f1e29dcd0c7a6118738fcb458c5f397b28fedce6141a | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__20"
] | null | {"frame_id": 20, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Sc, |
PO_ec61399f22c260da36d40d35d | ec61399f22c260da36d40d35daf41379a212d54df9b90b5db4806a387710a2530bd31959797a989bd651fa64cbb3ceb2c46c33a8800104ba368073a437ea8b52 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -23,295.682265 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_d317f9bccdb19bc20b4bd91d7 | d317f9bccdb19bc20b4bd91d70c99ee2b0ef94dba705dc655f8da780c6607cfab54cabb591358870fc79a52a0b6f203ee1eeda2ffdc2e5371045478552ac4f14 | d317f9bccdb19bc20b4bd91d70c99ee2b0ef94dba705dc655f8da780c6607cfab54cabb591358870fc79a52a0b6f203ee1eeda2ffdc2e5371045478552ac4f14 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__21"
] | null | {"frame_id": 21, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ti, |
PO_656c568920f2d12e3d3489583 | 656c568920f2d12e3d34895839e873ef1539f13cf5b0a9f2cf420e5f9c255093ce5913fdb2411a782a933644db08bf87b7bc1e899789e4aeeb8d18fcc4ed77d1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -25,906.297415 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_f813250b30e0b14891a93fdc2 | f813250b30e0b14891a93fdc2ea824f32b88acdc31d91104f6c550a3059a6315be50ad27a445877eb0b40445aa2a03fe7c5eea3ca17eff4f13fda710b53c80db | f813250b30e0b14891a93fdc2ea824f32b88acdc31d91104f6c550a3059a6315be50ad27a445877eb0b40445aa2a03fe7c5eea3ca17eff4f13fda710b53c80db | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__22"
] | null | {"frame_id": 22, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,V, |
PO_1171ccabda1c505e998987dcd | 1171ccabda1c505e998987dcde6187607815617c820e54931f3dd39e2d2180f9003ac16fdf6076e373e345b7fe748f74ccef7f88fd5cdcdae38a5ddbbf08facb | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -28,684.777777 | [
[
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_r2SCAN_Train__monomers__23"
] | null | {"frame_id": 23, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Cr, |
PO_181cafd7495dd81000dc578bb | 181cafd7495dd81000dc578bb6ab89595ce562b31d9546dbd65e120c132e71cc1189d643a30ea8e470a05c5612974c4b59e5d14867dc3edb0b06a1c4ed2592c1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -31,635.509993 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5f64300c77eea573df2dc7d12 | 5f64300c77eea573df2dc7d12872d075663b523e0f997181a27ebd2a09d2f3b8def98cdca3b043ca37e5f93a2641df450b38680ba0df96bf185794eb007ffa35 | 5f64300c77eea573df2dc7d12872d075663b523e0f997181a27ebd2a09d2f3b8def98cdca3b043ca37e5f93a2641df450b38680ba0df96bf185794eb007ffa35 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Mn | Mn | A | [
"Mn"
] | [
1
] | [
25
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__24"
] | null | {"frame_id": 24, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Mn, |
PO_d7a182c355217c86fd2a8a050 | d7a182c355217c86fd2a8a05098b20217a2bbcdcaf7ded25b1909819d3b140ca4d45e41e94a1c100d13181fe8aad63f0f7c5822748f3c44ff4400b7dbf7f3691 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -34,763.861469 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_eb8b2278bd69aa249552ab304 | eb8b2278bd69aa249552ab3045892bb844f25b18352a4622a8984ecb4ad83a94902b25ce7b48694e0cc254d6a93f9e5f3da252dfdb6f3b4805fdeedac5e59c51 | eb8b2278bd69aa249552ab3045892bb844f25b18352a4622a8984ecb4ad83a94902b25ce7b48694e0cc254d6a93f9e5f3da252dfdb6f3b4805fdeedac5e59c51 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Fe | Fe | A | [
"Fe"
] | [
1
] | [
26
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__25"
] | null | {"frame_id": 25, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Fe, |
PO_b1983fea8d3ce328e8ac30304 | b1983fea8d3ce328e8ac303046690a6d635ed20452dd903349b6631a46a3f5bda79ecda32f48976410edfd4097071d62fffe21b775aa6700bb73bf59d66e6888 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -38,071.098411 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_ce864f473dfd2b6db43f5f919 | ce864f473dfd2b6db43f5f919395d6dd923a6e9bb8a882abf7a80866b4456c3dc56e4465f809a69f0dfdd3706c6acb1112db9f4fe9cbdac4d2e248286f3194e7 | ce864f473dfd2b6db43f5f919395d6dd923a6e9bb8a882abf7a80866b4456c3dc56e4465f809a69f0dfdd3706c6acb1112db9f4fe9cbdac4d2e248286f3194e7 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__26"
] | null | {"frame_id": 26, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Co, |
PO_a8f4904124c70d875b265f7bc | a8f4904124c70d875b265f7bc375b367cca45d38ddc342188c22755fd9fcfd2826192740226255d28e8e18cdd0aad8598c72128cd5dd0c1419c4894a5c4832e3 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -41,564.702227 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_258f0f25d05072631b63c0c9e | 258f0f25d05072631b63c0c9e1acee4d1d8a6686a4c2ed014aa099c0823b2e11434e0c42660bddfb0874f2cdbd8ba6105242bdac617b37210d2f6ddacb82aa5a | 258f0f25d05072631b63c0c9e1acee4d1d8a6686a4c2ed014aa099c0823b2e11434e0c42660bddfb0874f2cdbd8ba6105242bdac617b37210d2f6ddacb82aa5a | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__27"
] | null | {"frame_id": 27, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ni, |
PO_9ad538c27adb0512b1adb19a0 | 9ad538c27adb0512b1adb19a0918fd980fcaadfb0b5cef702cc1e3f1ecdcd553a52339e858dca60746d25050f966de33243ae121b1a2e0072411ff0ff6aa2b5a | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -45,247.860131 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5a5f765362558a6741ee90b86 | 5a5f765362558a6741ee90b86e73b4157c918c44d059e5076b2281769c7fb5babfff23b1c96866880fa98535713bfd1058b78f28c180a09ffe87957b259435a5 | 5a5f765362558a6741ee90b86e73b4157c918c44d059e5076b2281769c7fb5babfff23b1c96866880fa98535713bfd1058b78f28c180a09ffe87957b259435a5 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__28"
] | null | {"frame_id": 28, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Cu, |
PO_c5759bf49525b3a68145ba9c5 | c5759bf49525b3a68145ba9c53e0f9c17f279cfc3f17ff279f26abc93544c6a144ffa48ed28fdf45ee545ff07937923cc5f16244ae8b26093a8f7a905b55148f | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -49,123.278335 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_3953e17ea0fae2218a3250f15 | 3953e17ea0fae2218a3250f15742f478b69806272f65a734c427cbc9699dbfcd0712752f5c325738a128874f8b24ab105ba437b3df7749150bed44da9ba0125c | 3953e17ea0fae2218a3250f15742f478b69806272f65a734c427cbc9699dbfcd0712752f5c325738a128874f8b24ab105ba437b3df7749150bed44da9ba0125c | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__29"
] | null | {"frame_id": 29, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Zn, |
PO_3b92709caca41923e67315a2b | 3b92709caca41923e67315a2bf5544354549318c87b1ab56eb97df422786ceefbf5852d1d84e20a7e1658a7201ce96baa2abbd8dd7e25650bdc15176d8ecc416 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -53,186.122573 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a50cfd08bd4cbc0555c384a00 | a50cfd08bd4cbc0555c384a002bb4b47154a8704c85c4c08d7141617a7bfc8bbe571494eeaf092ceaea2515b67d22e1036ac03d20480aeeaf589f216a6cc256d | a50cfd08bd4cbc0555c384a002bb4b47154a8704c85c4c08d7141617a7bfc8bbe571494eeaf092ceaea2515b67d22e1036ac03d20480aeeaf589f216a6cc256d | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__30"
] | null | {"frame_id": 30, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ga, |
PO_abe4b7aa42d27efdb94a419f2 | abe4b7aa42d27efdb94a419f25509862b310febc34b20f100bef73505aa4d44fdad69730fa18f0ccea601a7f931fedc9e7822befb3f337e656ddfe0f4fb61b29 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -57,443.171571 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_39b6504e3847a59a70aacc638 | 39b6504e3847a59a70aacc638299c7482ef86fcaa49185c05c4d54745938b4b32b19dc2c220652eb8fa4f5ddbccebb88d72d35a3a9d798f8616697561b0b6d00 | 39b6504e3847a59a70aacc638299c7482ef86fcaa49185c05c4d54745938b4b32b19dc2c220652eb8fa4f5ddbccebb88d72d35a3a9d798f8616697561b0b6d00 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__31"
] | null | {"frame_id": 31, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ge, |
PO_d96082c560832f6a5c58a4b4e | d96082c560832f6a5c58a4b4ed58aeb9e19cd68a10663126459df05106bc4b4c9ed796d16947f45217cd1d52586405c57ca2b9ab1a6a3c50a3dcc2dd2578f45c | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -61,897.428561 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_37b43867e42bf8d79e58591a8 | 37b43867e42bf8d79e58591a83e6aae5f918f77ce2d2bab951b0c56304ea365a7da5eecfc0b8335681b8ebadda7cc9e8e50c635804a0e85d463ec86e132e7d63 | 37b43867e42bf8d79e58591a83e6aae5f918f77ce2d2bab951b0c56304ea365a7da5eecfc0b8335681b8ebadda7cc9e8e50c635804a0e85d463ec86e132e7d63 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__32"
] | null | {"frame_id": 32, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,As, |
PO_6fa8419bda28e408efc08d3ed | 6fa8419bda28e408efc08d3ed240958bc6f0c06aa440eccf8318e989f663715da289915a19a50f4f11c0b513597cb7cf15ebbc42da3af852b420a0a9520d11b1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -66,552.130908 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_fc391b32de22b98aaf383e1b9 | fc391b32de22b98aaf383e1b9530a8d99d12a0913ec6e65a4ef7c6a73923fb301b5b4de0ddf5337e600a8f371f2031d17c691ca9a7e9ad46921257b40bb07227 | fc391b32de22b98aaf383e1b9530a8d99d12a0913ec6e65a4ef7c6a73923fb301b5b4de0ddf5337e600a8f371f2031d17c691ca9a7e9ad46921257b40bb07227 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__33"
] | null | {"frame_id": 33, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Se, |
PO_6c7277cece122fe1e46e9b8ed | 6c7277cece122fe1e46e9b8ed5d63e68d57c58f38198bd3e444e1e62a8b092c64b4a922c854b506e06189031009d89f256a649942fbcc728113569aadfee7c42 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -71,410.61641 | [
[
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_r2SCAN_Train__monomers__34"
] | null | {"frame_id": 34, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Br, |
PO_52866e145fc86fc18f6893a52 | 52866e145fc86fc18f6893a52c5dd219d59517533a533c6131cc5c6841431ef740ba80a87c790c2b87b8fe8c20b955e10df40ec71587fdd93bbec8ed670e0c99 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -76,476.284309 | [
[
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_r2SCAN_Train__monomers__35"
] | null | {"frame_id": 35, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Kr, |
PO_7d1c875539fef18dedb026e63 | 7d1c875539fef18dedb026e6364ed5c0171da3a0313b17c638c6db15fe8dfee1d0b33dac78dad69e51809be2ed741b2f80ede7df6266f1938c4c81115d7e521f | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -81,740.485272 | [
[
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_r2SCAN_Train__monomers__36"
] | null | {"frame_id": 36, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Rb, |
PO_7ffd3a6b1f4fa2f42675d807f | 7ffd3a6b1f4fa2f42675d807f925c7b453a65f49a6c6bb5df535348e28e071bd4c033ab48f1c1c79be24e868ab6d10696a622e040413bf16cf363d77e40b4b6f | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -87,211.740209 | [
[
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_r2SCAN_Train__monomers__37"
] | null | {"frame_id": 37, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Sr, |
PO_9563aaac4907b6427e0b8bcee | 9563aaac4907b6427e0b8bcee6d06718a4ea1861f4dc825de3308aac78244dd9a8205c6cc48285ec697f92e0ea91fcd8e66a421b8b8eac2799c53f51ce6314d1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -92,890.925218 | [
[
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_r2SCAN_Train__monomers__38"
] | null | {"frame_id": 38, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Y, |
PO_68f0ddf5370426506f78267c1 | 68f0ddf5370426506f78267c16317ed53cbcc9a350fb076ee067691830963c0ab27c8e56572d731e42454202d74cd3a0bde327ec194074e8def5cac372939c31 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -98,785.52925 | [
[
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_r2SCAN_Train__monomers__39"
] | null | {"frame_id": 39, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Zr, |
PO_8e49e7c1ef959875dc981ead5 | 8e49e7c1ef959875dc981ead53511af0ae558a9d52344bcb9797a032035d70d82a5bf525841717ea2dbd28cf59c9e8360d526ca45b23132b13a6d7765a6914f5 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -104,898.948774 | [
[
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_r2SCAN_Train__monomers__40"
] | null | {"frame_id": 40, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Nb, |
PO_3f9e6e197804329a261ce9c92 | 3f9e6e197804329a261ce9c929550b55ac0ff0ff55132741ade30a1e23e02b178baedd3053a3a6a68e505d2215f36bf622f200aed8928789acb0456aa377fec7 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -111,235.674605 | [
[
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_r2SCAN_Train__monomers__41"
] | null | {"frame_id": 41, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Mo, |
PO_c3fb39fa9eb69d55e15a6f678 | c3fb39fa9eb69d55e15a6f67851217d86851ac0e4ce2fab22562628bed0927f141e0e1e0f248fd8932802a22c3d49f2794b40339fbcf17e2c348696187e73aff | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -117,799.613791 | [
[
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_r2SCAN_Train__monomers__42"
] | null | {"frame_id": 42, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Tc, |
PO_f57d90414b43c3d8ea0691706 | f57d90414b43c3d8ea06917066cceec6920ef1e8d18b58db06abcd307bac64df3d2418b015c7635f5c41ba25604f0b78c4b188e5938b1f2c7628f81a8a4310fb | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -124,594.389951 | [
[
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_r2SCAN_Train__monomers__43"
] | null | {"frame_id": 43, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ru, |
PO_060ab39434909d0681c56ef0d | 060ab39434909d0681c56ef0d5194d0f6754f73c1662ef7265882becf90fe3d6ca4eaf10f140a34eaedcb6d5d7cd70ea3594e7268efa9f053801eecb06344f4b | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -131,623.621736 | [
[
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_r2SCAN_Train__monomers__44"
] | null | {"frame_id": 44, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Rh, |
PO_6081d3c0e8def27564429390f | 6081d3c0e8def27564429390fce0ce9053d3ba9d151b4fd1fa9fd41dd414e0ab53cce21da5ec4988dfffba9918c0c4b179ecb9bc364ec9342503a68630af7141 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -138,890.955593 | [
[
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_r2SCAN_Train__monomers__45"
] | null | {"frame_id": 45, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Pd, |
PO_3adc6a7ec699c02864c9dd8d0 | 3adc6a7ec699c02864c9dd8d0eb29a18aac6a0dce8e850cb9a3394d30d80f7e3915a429fe515e2ee137b8aca5676f8a2758f89387651626c45cce0fe47e7f1c5 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -146,397.948139 | [
[
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_r2SCAN_Train__monomers__46"
] | null | {"frame_id": 46, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ag, |
PO_68534714dd4b49966a3371480 | 68534714dd4b49966a3371480a9b1df041a51eee0359ba2aff6d821590567692dedb1c3a9f1a45721f546f5a6548fd052618a5a5dd746bfd9d54808d4764bdb9 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -154,148.148041 | [
[
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_r2SCAN_Train__monomers__47"
] | null | {"frame_id": 47, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Cd, |
PO_6fb358c1a899c3f4916cca8e3 | 6fb358c1a899c3f4916cca8e304971bfe180839c816c37e89bccf90b846d3e96f53dedac376164abd0653a162bb7d72cdff45ced842a13a1aea8190719540a17 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -162,138.633014 | [
[
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_r2SCAN_Train__monomers__48"
] | null | {"frame_id": 48, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,In, |
PO_c9b93fa548e90bdb4a82ca5f8 | c9b93fa548e90bdb4a82ca5f8e9b81e12d980d47d075aeeaef41fcf4f6adc88ab15cc9505d7f67068b058bfa39135651e4e2a081b52349a8e0d952c4b58ad98d | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -170,376.24966 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_2b1c30c5819a1c862853c3c04 | 2b1c30c5819a1c862853c3c0477ee21bf5ba763ace5dad7324f9b6296907365ccfc5b64726a5413c56ecb7e9d3888eb7e8dc9c7f3284696204a0c5cf485310ce | 2b1c30c5819a1c862853c3c0477ee21bf5ba763ace5dad7324f9b6296907365ccfc5b64726a5413c56ecb7e9d3888eb7e8dc9c7f3284696204a0c5cf485310ce | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__49"
] | null | {"frame_id": 49, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Sn, |
PO_40c79660c126515093672acc7 | 40c79660c126515093672acc7b81d7db17b158bb21ce39f891cd4813023e1460e0e15977e5504c9ada50099e19d1dcfada8f5ed5464fb9f30e77f5a562599e9f | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -178,864.271746 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_cc92d57e18812b025560f6c90 | cc92d57e18812b025560f6c90378460e7ff29bf2c124947fd2aa3b1e51d9bb7ba47ea29b7b620f30559e814e5fa8d5f8158505c09f82ed0c35647002a9a1cbf9 | cc92d57e18812b025560f6c90378460e7ff29bf2c124947fd2aa3b1e51d9bb7ba47ea29b7b620f30559e814e5fa8d5f8158505c09f82ed0c35647002a9a1cbf9 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__50"
] | null | {"frame_id": 50, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Sb, |
PO_c528d218a0b8dbb513ed842d8 | c528d218a0b8dbb513ed842d863718d55ef6c42f51961f0c6538dfe986d656d1c875cc7b2ec8327bb91b5ac3f37fe18b7f6b23da3cbae304305dc57852fb7ce6 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -187,606.208839 | [
[
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_r2SCAN_Train__monomers__51"
] | null | {"frame_id": 51, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Te, |
PO_9902f30036886778bbbbfb6cd | 9902f30036886778bbbbfb6cddc6b7014309111fa373a8fc780841b51059f3c09991af40f526db3fe9df2072e09f5c514fbfa99f7e5c541c99ce38cf8b18acdb | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -196,605.648689 | [
[
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_r2SCAN_Train__monomers__52"
] | null | {"frame_id": 52, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,I, |
PO_b7c7adfbb6b3d26a621cb27e7 | b7c7adfbb6b3d26a621cb27e7302008acf7f5ea2223268a5b17b7e935c1649241cffd3025a837e610ee8ef1d0df9ec6e858a80cb4c901de6c5470a205c175010 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -205,866.281738 | [
[
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_r2SCAN_Train__monomers__53"
] | null | {"frame_id": 53, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Xe, |
PO_9866d18630e83bf46e1dc3b88 | 9866d18630e83bf46e1dc3b886b72c2a295e0c01ba104dac619bba123452e286289296cc28338ed5dd4dec803cfdbcb3e04457a8881013ca69dbb66b0a8474cf | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -215,382.227063 | [
[
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_r2SCAN_Train__monomers__54"
] | null | {"frame_id": 54, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Cs, |
PO_e7db2686b54c2c4a3e9b53aa6 | e7db2686b54c2c4a3e9b53aa6b1c6d94fcacdee0fc70759f95da4144de46143be10f5caa2615f52b79b27e1cbd3e4ea8c336b880ceac4b38a7648c4afb9f52ea | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -225,161.791439 | [
[
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_r2SCAN_Train__monomers__55"
] | null | {"frame_id": 55, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ba, |
PO_fcf14049e398e43da6b2d9cc4 | fcf14049e398e43da6b2d9cc4e78ac9292ee6cc06b7a625e3679bf2c6ace1427af64275711cf73b5b6c16ce5833298bb6e4b6db735a63e6b9b5f711b7f8972eb | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -235,207.281558 | [
[
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_r2SCAN_Train__monomers__56"
] | null | {"frame_id": 56, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,La, |
PO_10fdcd8fdb0be8b8fdb96b323 | 10fdcd8fdb0be8b8fdb96b32363ad998ed5891b0502117a95b82f7348e9e12b54d9e452f87c726109afd20faa0013096e286e6f195c01aec9927ea1b4878d205 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -245,529.028892 | [
[
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_r2SCAN_Train__monomers__57"
] | null | {"frame_id": 57, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ce, |
PO_1209cd9141da79f72051b0b52 | 1209cd9141da79f72051b0b5260dca276308209a967572c259939b3e42ef9c7a7bf60a9a9d5e4aaf346d3eeaff2f36db1618c05f96d9867c8a6c9aabfa530c39 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -256,132.654916 | [
[
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_r2SCAN_Train__monomers__58"
] | null | {"frame_id": 58, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Pr, |
PO_e9f731aa0435adc0047bcaa57 | e9f731aa0435adc0047bcaa573cedc33acea6db3681fe298404a249f36eb8c385c272b6a5030565856831c43345aac192bce8d106e31b9550293f75e128d64e5 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -267,027.112895 | [
[
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_r2SCAN_Train__monomers__59"
] | null | {"frame_id": 59, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Nd, |
PO_3c36e23d5f2c9f42fbfad177f | 3c36e23d5f2c9f42fbfad177f4c8d6a07f569e3dc07f39a82b0365c512b8404325fdf11c9c0edc03c28202cc719a16a4a8738564b8bb6df5df70e52771b698a1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -278,215.024889 | [
[
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_r2SCAN_Train__monomers__60"
] | null | {"frame_id": 60, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Pm, |
PO_5eae3d34d9ad560ccbfb5d019 | 5eae3d34d9ad560ccbfb5d019236bee5eac4396cf8ecdce8438b2ec9fe3d81dc277fedafe382787861c674302332956f522d1a954114b64b3606d03af272586d | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -289,701.287165 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_c7352f5bff06a3a3ad966616d | c7352f5bff06a3a3ad966616d8936273673a66cca09a5b8622b6ebfeb8e5f39abf095cf487f3cc9fd1ca5a7ff3d426cf420cf8168f0061b975d441e9b8cb1d05 | c7352f5bff06a3a3ad966616d8936273673a66cca09a5b8622b6ebfeb8e5f39abf095cf487f3cc9fd1ca5a7ff3d426cf420cf8168f0061b975d441e9b8cb1d05 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Sm | Sm | A | [
"Sm"
] | [
1
] | [
62
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__61"
] | null | {"frame_id": 61, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Sm, |
PO_0a01a092dae6d36611c911cf7 | 0a01a092dae6d36611c911cf7743ea2795ecf02d22e0b002d249d713803f09b6eb70f87fd6e035fe895635a064f172ce3526d8e0069c37bb1759bf9a2a635645 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -301,490.905271 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_8ddc6cf04180c80594797480e | 8ddc6cf04180c80594797480eef9132b3e35798327de93850f7f3ab104fcd780a819ba2c1ff43d5ff93ec62c4a42c2769633f5fe318183dd16d07bd689c5e494 | 8ddc6cf04180c80594797480eef9132b3e35798327de93850f7f3ab104fcd780a819ba2c1ff43d5ff93ec62c4a42c2769633f5fe318183dd16d07bd689c5e494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Eu | Eu | A | [
"Eu"
] | [
1
] | [
63
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__62"
] | null | {"frame_id": 62, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Eu, |
PO_61bc2bbdcf246a1b7c89dbb45 | 61bc2bbdcf246a1b7c89dbb458fb46c339debbd9a768b3178d857657749720f15fefc8b9f8e2996c8f6acac2652c502407736332356c25f8781b2fb43938ad91 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -313,590.679593 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_5215fa0dc34a0e89df9e9aac9 | 5215fa0dc34a0e89df9e9aac9f014fd371489479ede3d40572f0ff8256f5644fa41b57137b362483c1f82a78b6cd862cde647f9b846d21b8f7ca70ff568fdc28 | 5215fa0dc34a0e89df9e9aac9f014fd371489479ede3d40572f0ff8256f5644fa41b57137b362483c1f82a78b6cd862cde647f9b846d21b8f7ca70ff568fdc28 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Gd | Gd | A | [
"Gd"
] | [
1
] | [
64
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__63"
] | null | {"frame_id": 63, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Gd, |
PO_d9ab767508ce2f08d20f8f8eb | d9ab767508ce2f08d20f8f8eb56c8ad7c4324b857d772eca7b3b3bbb947034acc801b1c29269f127f1ceab82cc6edf7e363fa353cca291fa2dff7aaea0488fa7 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -326,000.681151 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_bd155a41fc0fd778e0a28e9e1 | bd155a41fc0fd778e0a28e9e14aa9fd1ed902b56eb79196474e8cffe99abe91ae191b55b1bc37bead8ccffe002b7f63588c92786fc45c448b89ef81719118e4e | bd155a41fc0fd778e0a28e9e14aa9fd1ed902b56eb79196474e8cffe99abe91ae191b55b1bc37bead8ccffe002b7f63588c92786fc45c448b89ef81719118e4e | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Tb | Tb | A | [
"Tb"
] | [
1
] | [
65
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__64"
] | null | {"frame_id": 64, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Tb, |
PO_cda4744d7bc85bd424bdb891e | cda4744d7bc85bd424bdb891ef62a0baac3a0d492ea6b291efd43d8b853aed1ad8b56cb1a9a6e82a597e769b12d5c6cbc2faf90cc9f5529555776ea7bc1f7eca | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -338,731.370675 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_af33e9ba6aa761b6ef6f8f9fd | af33e9ba6aa761b6ef6f8f9fd0e4da5f38d7f78ccf47fa3dbf2c2a5c08ad21ca97ee6a3d4d4f479c2dba5224c3988ce9e0ca7355e35da234bbe39eada77a6da3 | af33e9ba6aa761b6ef6f8f9fd0e4da5f38d7f78ccf47fa3dbf2c2a5c08ad21ca97ee6a3d4d4f479c2dba5224c3988ce9e0ca7355e35da234bbe39eada77a6da3 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Dy | Dy | A | [
"Dy"
] | [
1
] | [
66
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__65"
] | null | {"frame_id": 65, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Dy, |
PO_c3eb9c8f881ae18ee46bbd44c | c3eb9c8f881ae18ee46bbd44cca6f7b77aa68d420042b85e97f2108f660aae5528750147e058006c787feb2a1832a4236a1bb914f397314171fbe66b74da35e7 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -351,786.46784 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_3ed4b5f87e85e84572ccacca0 | 3ed4b5f87e85e84572ccacca0d1c10578bb74725f7def2c809dae37883e569ab582a270b092629fafe0dafaa94bb116ffedd373dcaefb8a9ea42cdebb4888fd2 | 3ed4b5f87e85e84572ccacca0d1c10578bb74725f7def2c809dae37883e569ab582a270b092629fafe0dafaa94bb116ffedd373dcaefb8a9ea42cdebb4888fd2 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ho | Ho | A | [
"Ho"
] | [
1
] | [
67
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__66"
] | null | {"frame_id": 66, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ho, |
PO_6e95b4b0d6e7c76cc1674e63e | 6e95b4b0d6e7c76cc1674e63e80a451dc8a4e2cea624c7cc01405a1e2477a8dc61d9b0274b19eb4d10a4b80ba30d7a7644c385e11a128b80df4100ba0a804fb6 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -365,171.546926 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_997f00dd50358d1d96c3aafd2 | 997f00dd50358d1d96c3aafd2d8ecfa0bdd1ea1387b1764229122121aad58b6d09395b3d45d688dabfc0a69ef2d58f69b675e00a6258d6a7a8df258a09d85bf5 | 997f00dd50358d1d96c3aafd2d8ecfa0bdd1ea1387b1764229122121aad58b6d09395b3d45d688dabfc0a69ef2d58f69b675e00a6258d6a7a8df258a09d85bf5 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Er | Er | A | [
"Er"
] | [
1
] | [
68
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__67"
] | null | {"frame_id": 67, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Er, |
PO_845349fed1c625d4b5f608482 | 845349fed1c625d4b5f6084823f1629ae5f2e6fdb1ab599c3f6ce80aafae521372a80ad78e75fa0eb82ca57d68fd7c4c34c1a89dcc6ebe95b32f7f29beeabaf5 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -378,892.340197 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_56df1cb61d89a4041dc9d290d | 56df1cb61d89a4041dc9d290d635267ba90c70595cb9c29f0f23346e1366a02c2303ef140e0ea7f5b147eb68ad8883fb7c8c5b17186c7bed9821c1141fca69d4 | 56df1cb61d89a4041dc9d290d635267ba90c70595cb9c29f0f23346e1366a02c2303ef140e0ea7f5b147eb68ad8883fb7c8c5b17186c7bed9821c1141fca69d4 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Tm | Tm | A | [
"Tm"
] | [
1
] | [
69
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__68"
] | null | {"frame_id": 68, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Tm, |
PO_772c0b6c1b246424f83bfae3a | 772c0b6c1b246424f83bfae3a5af8e6debaa4abb01e1d3a09bfab397a751b1bc30f0f11640b1243610368ad79924ae3815854465baa72b672597cf9ff02adb03 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -392,954.669561 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_af0f3e48f5735a60c8b42dc37 | af0f3e48f5735a60c8b42dc37f9267fc0a749963353b8347449d6de543f52252938e9eeff7c82fa0aefe4d20f4a90466569ed87d793f5ef3c1dca7a44de2e19f | af0f3e48f5735a60c8b42dc37f9267fc0a749963353b8347449d6de543f52252938e9eeff7c82fa0aefe4d20f4a90466569ed87d793f5ef3c1dca7a44de2e19f | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Yb | Yb | A | [
"Yb"
] | [
1
] | [
70
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__69"
] | null | {"frame_id": 69, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Yb, |
PO_599a9f030832592fd56e0d480 | 599a9f030832592fd56e0d480cf43907be8e1b770f690466ff4e240f619cae2d9a1cd06089c599448d05942d2e3aa753e3d4ed1cbb5cc362ea686e645fdb1258 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -407,362.193977 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_6be0c4238dd1ba33ebc20ac58 | 6be0c4238dd1ba33ebc20ac58fac95a5e6bc306af4c8b42d1f4240ef4d1857c44d7b9ff86df1d488b754b9996b115b2f15748b46b36087c50a451f104088ed9a | 6be0c4238dd1ba33ebc20ac58fac95a5e6bc306af4c8b42d1f4240ef4d1857c44d7b9ff86df1d488b754b9996b115b2f15748b46b36087c50a451f104088ed9a | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Lu | Lu | A | [
"Lu"
] | [
1
] | [
71
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__70"
] | null | {"frame_id": 70, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Lu, |
PO_2f24a05bac460514873329a80 | 2f24a05bac460514873329a80c6a6d58124aad945d708191d42735bb0001c81ac3b9dd9ce0950d9960d9577d8b65f05a0c4af07e425150b7c963ba0c1a102644 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -422,117.946034 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a1f21b0258826b31418c25d3a | a1f21b0258826b31418c25d3ab198004185fe7be7668034e7f78441cec6f789365b397978d6649a72af19b808b81618ed7a4f9660b37d55da12577b4b6dcdd3f | a1f21b0258826b31418c25d3ab198004185fe7be7668034e7f78441cec6f789365b397978d6649a72af19b808b81618ed7a4f9660b37d55da12577b4b6dcdd3f | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Hf | Hf | A | [
"Hf"
] | [
1
] | [
72
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__71"
] | null | {"frame_id": 71, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Hf, |
PO_53b021298e0dbce1fda6a50a5 | 53b021298e0dbce1fda6a50a52de9b298087a92010b2717fcdb28a3968ecf19386936cadbd4e406ed52670fe36f6ccc4d0d080436c2431814ebcac581ac7b0f1 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -437,227.505578 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_a82bfafbc68a39d245adbaa0a | a82bfafbc68a39d245adbaa0aef11ff0632ca6d0cea53a00864a652564f306617cb581b33365315dd6e62264edd5e4d1f8cb2d66bb4890b0708b74e76f0d566a | a82bfafbc68a39d245adbaa0aef11ff0632ca6d0cea53a00864a652564f306617cb581b33365315dd6e62264edd5e4d1f8cb2d66bb4890b0708b74e76f0d566a | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Ta | Ta | A | [
"Ta"
] | [
1
] | [
73
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__72"
] | null | {"frame_id": 72, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ta, |
PO_d40e0147e0c6cebbe5811b21a | d40e0147e0c6cebbe5811b21aff9237f90ac021e06a9b0d30b2d3021172be71a27843f717940ab4d9c03a0065bddd50cac4f97bb550595bc8d16c7ecafb57daa | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -452,696.789165 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_869140e95ea3f14b2ad6467a8 | 869140e95ea3f14b2ad6467a83529d5e8db96a6a0bddb87a50981c37ae2364d099e394fa2f7748d5a58007dd8043cc4cfcaa00a0f9164e558189f27168be8c99 | 869140e95ea3f14b2ad6467a83529d5e8db96a6a0bddb87a50981c37ae2364d099e394fa2f7748d5a58007dd8043cc4cfcaa00a0f9164e558189f27168be8c99 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | W | W | A | [
"W"
] | [
1
] | [
74
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__73"
] | null | {"frame_id": 73, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,W, |
PO_2d425ef91ff20d6cfafe27934 | 2d425ef91ff20d6cfafe27934afeedb6a8cd76d2c24aac24b99684dd767fbd01f6476305394fef7821a79f29a89bafba6203191cb3c20b3f62461201dae675f8 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -468,531.946716 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_397b71aff33e8011512857bf0 | 397b71aff33e8011512857bf06d97bfd1da2737d3068c9db9cf12925da8d2a454bc2fcd9b5efa11b3b9fed1c7f57301bcf486d4e7efc9736afa3cab0dd227c2d | 397b71aff33e8011512857bf06d97bfd1da2737d3068c9db9cf12925da8d2a454bc2fcd9b5efa11b3b9fed1c7f57301bcf486d4e7efc9736afa3cab0dd227c2d | [
[
0,
0,
0
],
[
0,
0,
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_r2SCAN_Train__monomers__74"
] | null | {"frame_id": 74, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Re, |
PO_08776db2db1c498b43261205a | 08776db2db1c498b43261205a54da27835f38a6507642dede7050ab30d9704f876871e3e691693049bdd7c638702da64e17e0cc3902ecee6027871e8b44d1d75 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -484,739.354711 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_da4967d9d880b97d227cd32d4 | da4967d9d880b97d227cd32d4f23567b656940e2349b590b011afca7b7967e1d4e36d0c144b5f3a54185b7fa615ac3242cd71e5ffb673f4b2263d5aba7ed47c3 | da4967d9d880b97d227cd32d4f23567b656940e2349b590b011afca7b7967e1d4e36d0c144b5f3a54185b7fa615ac3242cd71e5ffb673f4b2263d5aba7ed47c3 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Os | Os | A | [
"Os"
] | [
1
] | [
76
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__75"
] | null | {"frame_id": 75, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Os, |
PO_c9ff0196311c71d0e27a3e296 | c9ff0196311c71d0e27a3e296c203a6b90f4c4dbb1c8ff5e48872be6f8d34eacffb825a6b6a611bd360b381b6fc0062c6a396c2b4d2add4eee0438f0b1824746 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -501,326.011182 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_10f276b590dd8417c00ae0528 | 10f276b590dd8417c00ae05280ca2e65c926e92f48eb26277760096a1ac456d745b578af28d857978048c0bbc72028da9c362d53b6020daf562e64a0c5fa86cf | 10f276b590dd8417c00ae05280ca2e65c926e92f48eb26277760096a1ac456d745b578af28d857978048c0bbc72028da9c362d53b6020daf562e64a0c5fa86cf | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__76"
] | null | {"frame_id": 76, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Ir, |
PO_cc7c2af94ab0cb126abdfb41f | cc7c2af94ab0cb126abdfb41f171ec6e8fe5fd3113a7e3466d2df9c2c9c5e7460c6b39f70ae8cbe29aa45631b71a67121dbe9b8ddfe2de089b25520c432225e4 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -518,297.539074 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_70bc0d49f3d1eb368d2d3514c | 70bc0d49f3d1eb368d2d3514c4663f43dace89590aa1359046cbc2e6a2e0e252b80a9bbb375bfa9a1c32817d975089387ce8afa88036891992c8732968201c81 | 70bc0d49f3d1eb368d2d3514c4663f43dace89590aa1359046cbc2e6a2e0e252b80a9bbb375bfa9a1c32817d975089387ce8afa88036891992c8732968201c81 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__77"
] | null | {"frame_id": 77, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Pt, |
PO_4afa7efc4022777e79c086ffc | 4afa7efc4022777e79c086ffc605a16c242dbea2e5f7667ef2c5181afa89bc381a2ec03bbcf552e5815ef82a9a21c77eda59d14587605a193f605a7080978149 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -535,662.823086 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_26fbe74cf2ac11eea7cede65d | 26fbe74cf2ac11eea7cede65d72c78f487352381e71557367637a7a84083bc66a18e926b310f88c899363c16fed0445cdb2389a1c7b48a530940f20586ff827a | 26fbe74cf2ac11eea7cede65d72c78f487352381e71557367637a7a84083bc66a18e926b310f88c899363c16fed0445cdb2389a1c7b48a530940f20586ff827a | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__78"
] | null | {"frame_id": 78, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Au, |
PO_3bc2a4d81ec85163d3d9274db | 3bc2a4d81ec85163d3d9274db40042fcb5b79de59be1e1021a7d0ca2f008fac65fc881e2c38169ebd953d077879ca72a725f825bc50cc1ce946f960207fe622d | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -553,427.809386 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_023dc10fb3a02110a57db7d69 | 023dc10fb3a02110a57db7d695aa57525af5720c624138a32f06e069bd10a60017f1f516793888eea859c87f5cc1cdcb8ce5c3a52aa050198869fa5cfa32e1c9 | 023dc10fb3a02110a57db7d695aa57525af5720c624138a32f06e069bd10a60017f1f516793888eea859c87f5cc1cdcb8ce5c3a52aa050198869fa5cfa32e1c9 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__79"
] | null | {"frame_id": 79, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Hg, |
PO_28755ffacda7276e1317817b2 | 28755ffacda7276e1317817b2ed9c4fff6d76e03b94f70d4780c88596b989188b0c2b11e14f7d08dd081e557db47e21e5065df4717738d6e07e2803911d042ff | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -571,592.148348 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_481c435e28083c569b1cbbdd7 | 481c435e28083c569b1cbbdd7de1860e9b5c9e323ceedec97040c5f8598812c1b1f48d31aa262d6df8d3c74efb6381d6ee40143832ef23c051bb02356e59d67f | 481c435e28083c569b1cbbdd7de1860e9b5c9e323ceedec97040c5f8598812c1b1f48d31aa262d6df8d3c74efb6381d6ee40143832ef23c051bb02356e59d67f | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__80"
] | null | {"frame_id": 80, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Tl, |
PO_7a97654b35c915716f7f54a26 | 7a97654b35c915716f7f54a2650dae52150099c6f641fdd89c0232e42c45c48c33641e2fc64cc64f087b2c5cfeb6ba9fb1fefbcd153da11bc01ebdae562897a7 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -590,167.458702 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_b0ebbe153b5d548fe69d28d9f | b0ebbe153b5d548fe69d28d9fb6b8389d519fd68ac7ca65c51fccba436200d19fe89a2c18ec42cd54c14de8e52b79ffe0e83124a7fd43b948c270bb00722f3df | b0ebbe153b5d548fe69d28d9fb6b8389d519fd68ac7ca65c51fccba436200d19fe89a2c18ec42cd54c14de8e52b79ffe0e83124a7fd43b948c270bb00722f3df | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__81"
] | null | {"frame_id": 81, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Pb, |
PO_e6a08eaebe56e31c898742df9 | e6a08eaebe56e31c898742df90bd64a20cebec473a72eeae4701d1370f2c2ebc2453c6095df54c4c2ffc80a62f15d44165fae15eb5b4b52509070346bea2edf6 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -609,161.456464 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_680eac6ba731793ccf054ad00 | 680eac6ba731793ccf054ad0054b1294ab3789f546f89f775c527bcae3c6bf2b9e4a2f03620545895066101289cec5e2c7e0d2e9bc204770e22d74e6f3c89a78 | 680eac6ba731793ccf054ad0054b1294ab3789f546f89f775c527bcae3c6bf2b9e4a2f03620545895066101289cec5e2c7e0d2e9bc204770e22d74e6f3c89a78 | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__82"
] | null | {"frame_id": 82, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Bi, |
PO_9931fff6da7d201be20d1935e | 9931fff6da7d201be20d1935e2a577886f2da7f8ec79c50a29880af22d833d9ede4b9778a66b2788d05d63f99e05211f69cccee1f0b9d2f99ec5cdcb0940f502 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -628,582.362095 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_acf7a8b23609b3f8c616233f0 | acf7a8b23609b3f8c616233f0d4126ba707c28af7e001f065cfc3b13f069da96ebf55d223e6813fda303e0928ff2093516c4131ef2129ee4103429d9dc0c136f | acf7a8b23609b3f8c616233f0d4126ba707c28af7e001f065cfc3b13f069da96ebf55d223e6813fda303e0928ff2093516c4131ef2129ee4103429d9dc0c136f | [
[
0,
0,
0
],
[
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_r2SCAN_Train__monomers__83"
] | null | {"frame_id": 83, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Po, |
PO_ea0f8975b4f604554ab4253ae | ea0f8975b4f604554ab4253ae0f0a2174c1de9716357856fa5ed208f33eaf711b0b825951c6a388c0219997f44b4f15e347708733e441c870ac864bfc5ac213d | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -648,438.812232 | [
[
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_r2SCAN_Train__monomers__84"
] | null | {"frame_id": 84, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,At, |
PO_99132065e767aedc4e97191cc | 99132065e767aedc4e97191cc0a5c768933a4317b7ce432fb030658828a28fa7e740914809e508d52f5d9a7794cf8dc0ca82aee6b0af050f1150486b1f33f632 | 2026-05-21T20:36:26 | DS_okaut8m5c2vk_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -668,739.871734 | [
[
0,
0,
0
]
] | null | null | null | null | null | null | 0 | 0 | 0 | null | CO_dde2256f31671362ec8a53220 | dde2256f31671362ec8a5322042540abd5e0754ccd002792cf4ee8a1390f01b35eea20fa77e7953e0fd3b80fefa2af2a0ccabb8b2248f6b8089680767f9bac98 | dde2256f31671362ec8a5322042540abd5e0754ccd002792cf4ee8a1390f01b35eea20fa77e7953e0fd3b80fefa2af2a0ccabb8b2248f6b8089680767f9bac98 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0,
0,
0
]
] | [
false,
false,
false
] | Rn | Rn | A | [
"Rn"
] | [
1
] | [
86
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train__monomers__85"
] | null | {"frame_id": 85, "input": {"basis_sets": "FHI-aims tight NAO, species defaults 2020", "functional": "r2SCAN meta-GGA (non-spin-polarized)", "kpoint_density": "8 Angstrom^-1 (periodic systems)", "notes": "For lanthanides and actinides (Pr-Yb, Pu-No, excluding Ce), the confined 5d/6d function was removed to improve SCF c... | true | false | ,Rn, |
End of preview. Expand in Data Studio
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 r2SCAN Train. 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 r2SCAN Train. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_okaut8m5c2vk_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Massive Atomic Diversity MAD-1.5 r2SCAN Train
Description
Training split of the MAD-1.5 (Massive Atomic Diversity version 1.5) dataset, a highly curated collection designed for training broadly applicable atomistic machine-learning models across the full periodic table. MAD-1.5 extends the original MAD dataset with targeted enrichment strategies covering 102 chemical elements (all isotopes with half-life above one day). All 216,803 structures are computed with a single standardized all-electron DFT workflow using the r2SCAN meta-GGA functional in FHI-aims (version 250806), with tight basis sets, 8 Angstrom^-1 k-point density, 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). The dataset spans molecules (monomers, dimers, trimers, molecular crystals), bulk crystals, surfaces, nanoclusters, and low-dimensional structures organized into 14 subsets. Quality is ensured by two-step outlier removal: heuristic filtering of structures with forces >100 eV/Angstrom, followed by LLPR uncertainty-based filtering. The training split (~83% of cleaned data) includes all monomers, dimers, and trimers to anchor low-body-order interactions. A companion PBE-functional dataset (Massive_Atomic_Diversity_MAD-1.5_PBE) was used during model training with separate prediction heads.
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
180174
Number of atoms
2630122
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:
- Downloads last month
- 40