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15
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PO_ee51b8fdea30c6745beca99e0 | ee51b8fdea30c6745beca99e015ebde1354140bcfe0c66fbb050f634cd947e64f531b07e9128f015adfb819095d6da817f3bc76c03dfea2c9714a48b02856d72 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -42,004.385039 | [
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[
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0.0290392... | [
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[
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... | [
true,
true,
true
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0.8
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6,
6,
6,
6,
6,
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] | 30 | 2 | 3 | [
1,
1,
1
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PO_8af91dd1708272b1958fc1690 | 8af91dd1708272b1958fc169020bef77f14b07a7696fa2deba2103a8e34e5433b830924a8f04eaf98bd35b6927a70a0556ba292625a7a405b538c337fcad0225 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -399,928.446213 | [
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[
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... | [
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true,
true
] | As4Co4 | AsCo | AB | [
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] | [
0.5,
0.5
] | [
27,
27,
27,
27,
33,
33,
33,
33
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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PO_2ce953c59efd6d210dc873ecc | 2ce953c59efd6d210dc873eccf543e348c8ecab34859798827163939bb7af45776bb12b4fdbb01979cd443447148b5a5f3b0cdfa93a1ca99be2493d21614d078 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,036,780.424268 | [
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[
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[
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1.3... | [
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true,
true
] | Bi2Nb2O9Pb | Bi2Nb2O9Pb | A9B2C2D | [
"Bi",
"Nb",
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"Pb"
] | [
0.14285714285714285,
0.14285714285714285,
0.6428571428571429,
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83,
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82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | 3 | [
1,
1,
1
] | [
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PO_1aaea6e675bfbcf643f8ac819 | 1aaea6e675bfbcf643f8ac8198b26fe6321fd13d44b129a33c429dfd570ab47fb27082b34fc4c6f9beb35ce130fd9c7fc200c95ff0d94cd55c1c565f9c16acf4 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -495,952.132946 | [
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[
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] | false | null | null | null | null | -142.291001 | 0.156841 | 0.095727 | null | CO_bc4ad6c8d5f35891847487595 | bc4ad6c8d5f35891847487595b4a5565c9be59579f29cb594589ab22825e35b033ed6e76487c29eb0bec21c7d0ee038b3341113132d2b8f634873121f9a3c21b | 2cfd0c600f91674a182af584583b227c956013fb6799f9dd0ca79b7ad0432ff9db59cbe52715ffe8745e897e854b6e85ec74d28b316a5d62a4e76b457bf73ac2 | [
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[... | [
true,
true,
true
] | Mn4O10Sr4 | Mn2O5Sr2 | A5B2C2 | [
"Mn",
"O",
"Sr"
] | [
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] | [
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38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | 3 | [
1,
1,
1
] | [
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PO_1d59ff18d2def902803f35da4 | 1d59ff18d2def902803f35da4b68401ea7a57acf2ca986ec9feb2d0f14c2a3cc9913629ed5ffb34960ae572f3f2c88f8d6afdbbe08b091d20a3df9524fe99996 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -431,265.351509 | [
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[
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[
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0,
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] | false | null | null | null | null | -17.131926 | 0.00025 | 0.000125 | null | CO_3a9376afd75f9d147cac757cd | 3a9376afd75f9d147cac757cd3ce759e3c7d8cfbf2305aa7fb07057af8218e6cfc8ee974eda6459296d77b49000d6c48a11ccc623ddef51bcaf29b65ca50bffa | f3fd000957317a10d5b99f094c505484b1dced1c55a1ad259b7cdb54f733fa28ef94fbb4a439e2d2694dbcc3739364df734537c27173ad32f3a25e51e18fdf30 | [
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[
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] | [
true,
true,
true
] | Cu2Sn2 | CuSn | AB | [
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] | [
0.5,
0.5
] | [
29,
29,
50,
50
] | 4 | 2 | 3 | [
1,
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1
] | [
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PO_34c713fd11095cc80b118c08f | 34c713fd11095cc80b118c08f0977c0871a8eadd241b1bc82002a5f026a6a2e6b769c64fb119d6fea1823b01513023e22ae05b855114e749906668a8b4c77e90 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,831,961.47562 | [
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[
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[
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[
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] | false | null | null | null | null | -130.216549 | 0.051243 | 0.036948 | null | CO_7e96260240c6535dc20508b7d | 7e96260240c6535dc20508b7dc5cab05ef562ba481a151bb2735caeb3406357f1626453536125948d992463833acfb24ffeeda9ca65f5cace3d7bbdba3e737aa | 92d288b797729300f7554b72e1e60cbae9b9bdd2bcfffb2143d43f3788f81d27775f4b3e67022784084b7cd03c6562e9e114af208da7a19ed4560099ada64dd6 | [
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[
11.15348803,
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... | [
true,
true,
true
] | In8Pb4S16 | In2PbS4 | A4B2C | [
"In",
"Pb",
"S"
] | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
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16
] | 28 | 3 | 3 | [
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PO_7b2c92ecb887f1019855f0f9a | 7b2c92ecb887f1019855f0f9ade3c59a203b5dc3fa3b7ffe384cc4339cfadd2e49d93e14433ba279d48f01fef7c72a39160fab491c011703cc4a4f3f0468babd | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -120,069.894416 | [
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[
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] | false | null | null | null | null | -139.950577 | 0.110089 | 0.060997 | null | CO_f3d2d657d077b20393f7dbe3f | f3d2d657d077b20393f7dbe3f6e7eb04a6610c6f9a300451f93040001ab64495540750eb6cd150271173b08b05cda33d489333e0e8af22e15e2db5b72205abbd | 39d215a2af91d1a5306bcef33a5c0a5ef34eff439a30827f6030a40fa66b364bb5c59ac8d3e564a7aa7af3c8f82d149f9ec6537c56443f0afb1fbb5af14a0d9b | [
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[
3.3487284... | [
true,
true,
true
] | Ca2O10Si2Ti2 | CaO5SiTi | A5BCD | [
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"O",
"Si",
"Ti"
] | [
0.125,
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45
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29
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] | false | null | null | null | null | -275.956088 | 0.10213 | 0.052764 | null | CO_cd0d920ab7e818a63361a28f6 | cd0d920ab7e818a63361a28f6ecdd8b291989da16d47c34dc07aadb0fdec4409f29621fb7145bb0e46914e257588c6bc60acf3c5e10f98af1a67ee847eb3f02b | 2564251d2917f17a2686fab8ef5eceef7e0aab49fce78dac537e2bf48be9afad9f0df1d5d8b9b4d80102159905162bceba1b92166d82a533f72b65a24d09fc9a | [
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[
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... | [
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true,
true
] | Al39Co12 | Al13Co4 | A13B4 | [
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] | [
0.7647058823529411,
0.23529411764705882
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13,
13,
13,
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13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 51 | 2 | 3 | [
1,
1,
1
] | [
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PO_2fd4e5087492e0e6976ac6ff0 | 2fd4e5087492e0e6976ac6ff0d273c267295cd6d7ba7739c71fbf38bcf91ddcc79436e388073b0db058b6875ed4bf0d85ca432927bd9335ad074b71d0a108649 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -432,607.86391 | [
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[
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] | [
true,
true,
true
] | Cr2Te2 | CrTe | AB | [
"Cr",
"Te"
] | [
0.5,
0.5
] | [
24,
24,
52,
52
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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PO_29391cfd60ad557318ca60846 | 29391cfd60ad557318ca60846f4189d8bc613acb4bf912f751efea216fbc8d5afc3a51197e79cfeb034e37d6528e3604f8ba75185348bb0ccb79a40e940eaaac | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -4,342.168192 | [
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] | false | null | null | null | null | -37.512623 | 0.001047 | 0.000766 | null | CO_f785976772779b9abf1f1097c | f785976772779b9abf1f1097c11be84de423257f023691512484a4dd50a9eead32e55f3421965b021d00c1b551382bd0c8572f545dbeb2c7faac4fcca1f67761 | 59ce28bc442a8a3a8f335ea71d8a89e6906397b172c107576268d42a4114172985f52315bdc01842507968831be71fe11d923058f300544c0c41f988d73c3e38 | [
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[
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] | [
true,
true,
true
] | B2N2 | BN | AB | [
"B",
"N"
] | [
0.5,
0.5
] | [
5,
5,
7,
7
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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PO_b778200b87cc6edf723cbe15a | b778200b87cc6edf723cbe15ad11cc65a1db4973112a2d53accd8ff592d79fa161efb664caf73041e675157dc818d6b2daa4361a080baa486df01dbbfe403cfb | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -646,946.468469 | [
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] | false | null | null | null | null | -43.968776 | 0.166389 | 0.113511 | null | CO_575ceed9af5eee95a13193669 | 575ceed9af5eee95a13193669b1413104e7b55d19d17d1d349feed18fb88d274c563a6d01d011cb17235d454cbecf61091ef52b7f3858c98f9f6295dbd9e34a0 | ef3e97e3374c1f948b8c3b745fe8cd5246314c0b5232b5d17cb12c27cbab25dfcbc4133148c7def2a904f78e415e3160fcfec2fa756d5bb702903db321f73e8a | [
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[
5.... | [
true,
true,
true
] | As4Se6 | As2Se3 | A3B2 | [
"As",
"Se"
] | [
0.4,
0.6
] | [
33,
33,
33,
33,
34,
34,
34,
34,
34,
34
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"frame_id": 242, "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 ... | true | true | ,As,Se, |
PO_56c68effaea06e7045f3b9bf2 | 56c68effaea06e7045f3b9bf260e3e48c6a6bcc2039f41ef200276b0f3059e346a12455cdbee45cf9849d7180ec02f7d14afcc556985698f40b5a5d3d52fd7ad | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -329,928.041517 | [
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[
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0
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[
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0,
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] | false | null | null | null | null | -11.852838 | 0.029376 | 0.025414 | null | CO_5adc33a1c5c47c203f66615c1 | 5adc33a1c5c47c203f66615c1d60300797e01e24608cb1107486287b2156a238318f9ef460c6854b4a9466f20d3da37b841dd49fffc63ae296d7ed36c88e87b7 | 744d257457f2453b63dec61ac2d5f46518f2d8e9e1e509862f4c280d3a39566329a8b3990b2766c55e443142b50c1ce946409b71180d9bdba7875c003fc1f3f9 | [
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[
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] | [
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[
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[
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1.15410461
]
] | [
true,
true,
true
] | Ag2Ca2 | AgCa | AB | [
"Ag",
"Ca"
] | [
0.5,
0.5
] | [
20,
20,
47,
47
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val__mc3d_ext__262"
] | null | {"frame_id": 262, "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 ... | true | true | ,Ag,Ca, |
PO_2da868f9a710fdf1ac5bac50d | 2da868f9a710fdf1ac5bac50df0087e646beecec21b56030143a801e2902904a79b95febc8c540dd82e3b36d533756c387f0f2bd17f5659a5a485a1e5984672b | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,098,015.488139 | [
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[
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[
0.00036398,
-0.0003509... | [
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[
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0
],
[
0,
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]
] | false | null | null | null | null | -67.498324 | 0.03192 | 0.013765 | null | CO_cdb42a6ab0afe46030dcc0b40 | cdb42a6ab0afe46030dcc0b40d8f05bd56c5b3eb9e18985c15d93907004aea49a7dda12d4448d432285c1ff0c88bc911da3144878f22e76fa0bdf851b1de5199 | fb52e1b9cb13eb911cd6b8e4031a4638dcfa7a50ffd7b29296da846c21bb53266c1c5df1364111c0ae27faa431407d277c51fcc8900904d8bac980e1d0ba593a | [
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1.71165391
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[
5.75309181,
1.04981573,
5.356... | [
true,
true,
true
] | Co4In12 | CoIn3 | A3B | [
"Co",
"In"
] | [
0.25,
0.75
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | 16 | 2 | 3 | [
1,
1,
1
] | [
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PO_cfa5c435020c9a53c366d7d6a | cfa5c435020c9a53c366d7d6a4398bca0ae03d914172880ef68e6acd96f2c78526830ae3dc38fa5866c0569bb662453eebfb2d3af1b34f32c6741c292ec9b1f5 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -159,029.511594 | [
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[
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],
[
0,
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-0.00303063
]
] | false | null | null | null | null | -18.952362 | 0.003152 | 0.002101 | null | CO_a55c7907f4551785abe0a547b | a55c7907f4551785abe0a547bc25f76fd0a7f4ee311399e86ea80b4f02ee32b4ac72a4d7fbe374467058e7d8e1b59e4d1e1b9a26b6cf317862264bf1f3456070 | a55c7907f4551785abe0a547bc25f76fd0a7f4ee311399e86ea80b4f02ee32b4ac72a4d7fbe374467058e7d8e1b59e4d1e1b9a26b6cf317862264bf1f3456070 | [
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[
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] | [
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[
0,
0,
14.38129858
],
[
0,
1.93632086,
17.70533294
]
] | [
true,
true,
true
] | Se2V | Se2V | A2B | [
"Se",
"V"
] | [
0.6666666666666666,
0.3333333333333333
] | [
23,
34,
34
] | 3 | 2 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val__mc3d_ext__284"
] | null | {"frame_id": 284, "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 ... | true | true | ,Se,V, |
PO_c92a00d956ab6e35a60ffe928 | c92a00d956ab6e35a60ffe928a2d093f19136844e38265be037cf25d35c1e2276b7affba14893e12839c4d9bd90780e67958646465f90ccea7b7e39e6bf417c8 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -519,338.995538 | [
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3.7e-7,
-0.00000144
],
[
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-3.7e-7,
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] | [
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0
],
[
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0
],
[
0,
0,
0.00242242
]
] | false | null | null | null | null | -13.378244 | 0.000002 | 0.000002 | null | CO_c1c892a8b10fe97e8fb335902 | c1c892a8b10fe97e8fb335902df2f2fe764da91ea227d45073de9429680a91faa67391222790f53360db7408ac51cf97f6b26e0d4c4b9e440351bc58d2da4ce8 | c1c892a8b10fe97e8fb335902df2f2fe764da91ea227d45073de9429680a91faa67391222790f53360db7408ac51cf97f6b26e0d4c4b9e440351bc58d2da4ce8 | [
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0,
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[
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2.2263983,
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]
] | [
[
0,
0,
0
],
[
2.2263983,
0,
0
]
] | [
true,
true,
true
] | CPt | CPt | AB | [
"C",
"Pt"
] | [
0.5,
0.5
] | [
78,
6
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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1.74... | [
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true,
true
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0.1111111111111111,
0.2222222222222222
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true,
true
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0.25,
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27,
27,
50
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true,
true
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0.42857142857142855,
0.5714285714285714
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40,
40,
40,
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13,
13,
13
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true,
true
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0.5
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66,
66,
14,
14
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1,
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true,
true
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53,
53
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41,
33,
33
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3.... | [
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true
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0.7
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0,
4.66436123
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[
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[
1.91352361,
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0
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[
1.91352... | [
true,
true,
true
] | H8Li4N4 | H2LiN | A2BC | [
"H",
"Li",
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] | [
0.5,
0.25,
0.25
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3,
3,
3,
3,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | 16 | 3 | 3 | [
1,
1,
1
] | [
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PO_40915bed6ae6d9e88ebb5d2b7 | 40915bed6ae6d9e88ebb5d2b777ead9cf7e81d41b506815972adcb91234f4a77f99cf16a1775ea81a47b9e71913062e89c8e821360fce8a093916ada054ed85a | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,392,948.571215 | [
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[
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[
8.15889718,
21.63995748... | [
true,
true,
true
] | In16Se12 | In4Se3 | A4B3 | [
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] | [
0.5714285714285714,
0.42857142857142855
] | [
49,
49,
49,
49,
49,
49,
49,
49,
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49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | 3 | [
1,
1,
1
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PO_b8276b2058c9866b59b398450 | b8276b2058c9866b59b39845053fca0ef4692974251fdc6f028a19731449ec6504e76b8f5522bfbc077eb6890203883bd8696a6681bba5dc8f908832a479cc20 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -198,609.338372 | [
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[
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[
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[
... | [
true,
true,
true
] | H4O8P2Rb2 | H2O4PRb | A4B2CD | [
"H",
"O",
"P",
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] | [
0.25,
0.5,
0.125,
0.125
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37,
37,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 4 | 3 | [
1,
1,
1
] | [
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PO_8533355cff220d516dde9205f | 8533355cff220d516dde9205fda6e22038268178c2b407bdddff203528730ef74d9c5b9c84d5920e2f5acaf7f91cad677f8aedd7f57ef01efcdf7c759a2f13a2 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -536,069.280713 | [
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] | [
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] | false | null | null | null | null | -7.749153 | 0.000001 | 0.000001 | null | CO_058aa67d41d667ae38a01a9d8 | 058aa67d41d667ae38a01a9d88f3646319c0d82ca79ad9c77206bea3cd37851bf56594bab569323d47b97a25736a896436f0ba9bab9f8724f64a8ac711d50d12 | b303e3ecb0c2431c650ef4c1cc98a8c76e3da15411c9c3cbf132ce19ffd4d68c9944ca3d122d541f16ad99ffefb13a2409b7e73ec91e5d5bed240ffecd771e5b | [
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[
0,
0,
0
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] | [
true,
true,
true
] | AuBe | AuBe | AB | [
"Au",
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] | [
0.5,
0.5
] | [
4,
79
] | 2 | 2 | 3 | [
1,
1,
1
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PO_a98658c6ff76b6bef9fcbc403 | a98658c6ff76b6bef9fcbc40363ccb4543e5312962b337fc7e0f4b4c648a892af7894be7e393ec628c76a633d71ffaa0458e9c328c1f358498669cf3b04a36f6 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -999,210.702607 | [
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[
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] | false | null | null | null | null | -104.044339 | 0.048636 | 0.017174 | null | CO_cdaf246c4396a65b9bec507b2 | cdaf246c4396a65b9bec507b28415f7d120813fd21e372df9af355196b3775a9b798ad04ebc38812a6399bcd1a247bde1fcc56ca80c11e6edec3a3f0ca87154a | 11c36ffbbd337c1d6233395a91a7b52348bf38465caaf3dc4df62439f373599b70addbb6d7b480644294105b44e983dd35fd2259649d219975ac2884d2aa64da | [
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0,
0
],
[
0,
5.34325458,
0
],
[
0,
0,
5.3... | [
true,
true,
true
] | Mg4P6Rh7 | Mg4P6Rh7 | A7B6C4 | [
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] | [
0.23529411764705882,
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12,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45,
45,
45,
45
] | 17 | 3 | 3 | [
1,
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1
] | [
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PO_161046c9d25f6a0732d85a2f9 | 161046c9d25f6a0732d85a2f90dcc8645142ca69b97516a9e2dcfa0f41ff26177f2deb30692bd0df19a5cfb9ae32cacdc3e56c3d7aa80da4f3ca2401e4dd591a | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -187,608.820322 | [
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] | false | null | null | null | null | -2.611483 | 0 | 0 | null | CO_261c7b2117aae96c8cce812e5 | 261c7b2117aae96c8cce812e58be12d203d265bbe2aba5d5af37adf8fd2b74452e67d68989938f3cddf27f6e169545d3cadb2b38d6cbd2610652134f37acacfa | 261c7b2117aae96c8cce812e58be12d203d265bbe2aba5d5af37adf8fd2b74452e67d68989938f3cddf27f6e169545d3cadb2b38d6cbd2610652134f37acacfa | [
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[
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] | [
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] | [
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true,
true
] | Te | Te | A | [
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52
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val__mc3d_ext__486"
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PO_6118b5bf95a09d7e3765dfd1b | 6118b5bf95a09d7e3765dfd1bd0c04f8c52fe1244e0e25d5df04a0a977300dbdb7c7df326724b2d4b270da405f98dbe9d37921aba445c639161fa8e1a9f4a218 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,674,638.125057 | [
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[
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0.00514... | [
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[
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] | false | null | null | null | null | -418.315355 | 0.092748 | 0.039986 | null | CO_7b00bfa5a57410775f6dc62a8 | 7b00bfa5a57410775f6dc62a8767681f87994d6be0521822dc374a453171ea7ce447b3a687cbe2540fe4df190e9894b3617ab45d949478e54994908e11893de9 | 83e58b72bc0eb0d4ec91e8efd77865fc6cb2d5a069a5582b0c3728f30440d28cf90331948d156fdc6bf2b386819abcf4a20da3890ca6331890049419d5fbab81 | [
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[
7.5471304,
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... | [
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true,
true
] | Li64P32Sn8 | Li8P4Sn | A8B4C | [
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"P",
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] | [
0.6153846153846154,
0.3076923076923077,
0.07692307692307693
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3,
3,
3,
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3... | 104 | 3 | 3 | [
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PO_1e02c0511c5bbc705f1d58e52 | 1e02c0511c5bbc705f1d58e525267da6834babb0e57f2163cab5fe07cdeec91bf4ea5d47074a7642cd47f04a7325f504bac901361ae7088e1e93ab9c7a70cb73 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,300,174.333022 | [
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[
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[
0.0105216,
0.0452117... | [
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[
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[
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] | false | null | null | null | null | -71.192474 | 0.050152 | 0.036617 | null | CO_02ef3394a351df693708f0cce | 02ef3394a351df693708f0cce466271e4591db8256029a6d7422dd0f72bdef4b12334394fc4397afaf55b0d1b33c7ca29da06cdd21498b3f7ba31142d9d9ef67 | fe751cf0d2dc7404128a97d0e0c2c8e8028d792bf192d2e31e14252459caa093e3adeb9f933c560595bcd05eed03c52451755eae2d03c71651ebdba62e334c53 | [
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3.81331343,
2.61619326,
12.88220755
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[
1.23151876,
... | [
true,
true,
true
] | Bi2Fe2O6 | BiFeO3 | A3BC | [
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"Fe",
"O"
] | [
0.2,
0.2,
0.6
] | [
26,
26,
83,
83,
8,
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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 Val. 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 Val. 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_lzf5dc7nytxe_0
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https://materials.colabfit.org
Dataset Name
Massive Atomic Diversity MAD-1.5 r2SCAN Val
Description
Validation 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 validation split (~10% of cleaned data) uses a stratified split method consistent with the training and test splits. 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
18305
Number of atoms
320218
Elements included
Ac, Ag, Al, Am, Ar, As, At, Au, B, Ba, Be, Bi, Bk, Br, C, Ca, Cd, Ce, Cf, Cl, Cm, Co, Cr, Cs, Cu, Dy, Er, Es, Eu, F, Fe, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Md, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, No, Np, O, Os, P, Pa, Pb, Pd, Pm, Po, Pr, Pt, Pu, Ra, Rb, Re, Rh, Rn, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomization energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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