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92,
15,
15,
15,
15
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1,
1
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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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[
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... | [
true,
true,
true
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0.8
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6,
6,
6,
6,
6,
6,
7,
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7
] | 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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... | [
true,
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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] | false | null | null | null | null | -113.398067 | 0.04545 | 0.015067 | null | CO_3a5485dcece84be615527aeee | 3a5485dcece84be615527aeee9d9e7f654d1bc1336440d7c2d48b3480ca0c420ec14b8d91b1240833b18177c80eebf894fafbda85d7fb23fb14be066be15299c | 03e13929239350381ef0e8d3302cc8f93147f6d355199aeb08d5c1fdb6775c8abd6a88a90af08ee0e061c977991205a6fc308992fc91780b1cdbf15df8cf2477 | [
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[
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1.3... | [
true,
true,
true
] | Bi2Nb2O9Pb | Bi2Nb2O9Pb | A9B2C2D | [
"Bi",
"Nb",
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"Pb"
] | [
0.14285714285714285,
0.14285714285714285,
0.6428571428571429,
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41,
83,
83,
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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] | 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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] | [
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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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[
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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,
0.625,
0.125,
0.125
] | [
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PO_7685c9188d29435262162763d | 7685c9188d29435262162763d6dc0e597f7ff32d1d75542d0d9f33b056c0073ad9b3b2cf78f13524f7d07086ff842595a0c4af5ec1f5de82e47b11da9bcf5270 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -462,336.707558 | [
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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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... | [
true,
true,
true
] | Al39Co12 | Al13Co4 | A13B4 | [
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] | [
0.7647058823529411,
0.23529411764705882
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13,
13,
13,
13,
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13,
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13,
13,
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13,
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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] | null | {"frame_id": 235, "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 | ,Cr,Te, |
PO_29391cfd60ad557318ca60846 | 29391cfd60ad557318ca60846f4189d8bc613acb4bf912f751efea216fbc8d5afc3a51197e79cfeb034e37d6528e3604f8ba75185348bb0ccb79a40e940eaaac | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -4,342.168192 | [
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[
0,
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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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[
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... | [
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0
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[
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] | false | null | null | null | null | -43.968776 | 0.166389 | 0.113511 | null | CO_575ceed9af5eee95a13193669 | 575ceed9af5eee95a13193669b1413104e7b55d19d17d1d349feed18fb88d274c563a6d01d011cb17235d454cbecf61091ef52b7f3858c98f9f6295dbd9e34a0 | ef3e97e3374c1f948b8c3b745fe8cd5246314c0b5232b5d17cb12c27cbab25dfcbc4133148c7def2a904f78e415e3160fcfec2fa756d5bb702903db321f73e8a | [
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[
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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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] | [
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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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[
2.04928278,
6.47626659,
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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0
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[
0,
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0
],
[
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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] | [
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[
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1.71165391
],
[
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,
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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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6.41732631
],
[
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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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[
2.2263983,
2.2263983,
0
]
] | [
[
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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0.51623262... | [
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[
10.74485051,
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] | [
true,
true,
true
] | Bi4Ni2 | Bi2Ni | A2B | [
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0.6666666666666666,
0.3333333333333333
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28,
28,
83,
83,
83,
83
] | 6 | 2 | 3 | [
1,
1,
1
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PO_2f027cc9a6f183774949359ee | 2f027cc9a6f183774949359eed9179e8d90c650b78d5da121808363ecc649bb3558ca09b47cf2c808e0c8e2d061b3a42a3ee7e547b47684d822d69b9abd1ebee | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -478,413.278159 | [
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] | [
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true,
true
] | Cr2Mn2Sb2 | CrMnSb | ABC | [
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0.3333333333333333,
0.3333333333333333
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25,
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51
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PO_1da80c24a572fdc3f54db1527 | 1da80c24a572fdc3f54db1527919cb554dd7bf1d1c4c5911154c4ecd983559cee5b57a7d9043180e747251de168ee5e09cf9054b8c0c53f0ee504e875ca85054 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -879,915.576331 | [
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[
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8.... | [
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true,
true
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] | 36 | 3 | 3 | [
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PO_d6bbb66c21515e98d1b046420 | d6bbb66c21515e98d1b0464209cca4e824f541e7169d17d17e1062e792767d73881e17ab77966bc39abf4bea32b5328fc28ff0e1d4c3ac3c0835c1b7f6e95a39 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,389,021.539536 | [
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... | [
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true,
true
] | Ba8Cu6Si40 | Ba4Cu3Si20 | A20B4C3 | [
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0.14814814814814814,
0.1111111111111111,
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PO_2bd74253ddd7f9a61944f7e9f | 2bd74253ddd7f9a61944f7e9f104a4c408e04e91f59429c664b645f3c1c6c977c3ca2e1547fa95707e231f5e8214056ebf19f9e8f53401c0bae38fa7d628c8b9 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -202,989.607953 | [
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] | false | null | null | null | null | -51.743178 | 0.017976 | 0.013155 | null | CO_e54fcf5f5e69a93315e0d26bb | e54fcf5f5e69a93315e0d26bb75c3765ce8d5bca2ea50625bfe5355e186433c1d36098cc9cda88317c6c880e833c98ca21f2a5300ae32e35e4049c8484aa9510 | 90391f30cad566222307b2df485c45cc35ecb42d385da90f8b48a773f8345200595aac22c81cedf41bffe50a814c3ab7567e144414595db7f702631d57b8de21 | [
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[
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4.7... | [
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true,
true
] | F6NbRb | F6NbRb | A6BC | [
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37,
41,
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PO_6a81b1ce541d1788bc26e7886 | 6a81b1ce541d1788bc26e7886349b24b3e9f6181e56359dd2d0f9c1c5aadcd03ca5ba122f07b0d1c18c766444b0745d22ef865a2981d22ca7fe098e1aa22a18c | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,918,528.344534 | [
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... | [
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true,
true
] | Ga36Li18 | Ga2Li | A2B | [
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] | 54 | 2 | 3 | [
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PO_bc8d41d681a8adb4c19e65bbc | bc8d41d681a8adb4c19e65bbc66c01c77737b6cfb39559288ac3d2446a9dd30518a279fd35c704ff730579bb498dc79f5403e75a92e66c651a31a151f907bab2 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -921,159.812863 | [
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] | false | null | null | null | null | -163.337965 | 0.028779 | 0.010868 | null | CO_25408e67549dd6eb3f3272413 | 25408e67549dd6eb3f32724137bb8719c16c737464489a0f5d688a61e7e69475de5bfbb4e68cdd2b114f9bf133adfc37c3c269579ca5b58c7676c09c86433dda | 748c5aee348d5d3a9c2f9ede9ca70fbf9d6c2a43071943a6cd3c9ad3c94692a164d9f486557112aa77d3c2bfe727b169e454a057962141222078a6a48b0931d6 | [
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... | [
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true,
true
] | F20Ga4Rb8 | F5GaRb2 | A5B2C | [
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PO_488dfaf5b2af705ace95543e5 | 488dfaf5b2af705ace95543e5ebdd7d9e32fded5d626f8b0b01c3d178faf41eae40f9f79a659398ff1d88657c32af22701acba787b37f884d196c9c0b6452836 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -548,547.281971 | [
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... | [
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... | [
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true,
true
] | Ag36S36Sb12 | Ag3S3Sb | A3B3C | [
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0.42857142857142855,
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... | 84 | 3 | 3 | [
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PO_55785c0689f1572ca45c997db | 55785c0689f1572ca45c997dbf93c8b76a3db478077c669c2e8f38f916be6bfd5e2f59c4f13ef9c68a2980b7418635552c747a4d06f0ee30c8ddd32baf9268da | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -6,969,193.422728 | [
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[
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[
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true,
true
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PO_a9d6b8550c751db58431d61ee | a9d6b8550c751db58431d61eeeb7ee264a24e379b829db4a2e9bf4acec3ba83e43399e65cc1eee90cbd1d7b91b7ab1cf27ff99a861e430691e9b9c1f5677e8a9 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,105,976.063584 | [
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... | [
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true,
true
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0.4
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12,
12,
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78,
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78
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PO_100efa79247a98089d4a32fdd | 100efa79247a98089d4a32fdd06760282c4c4add7d6fe3c865e39642d2f1fa697dbc5ee1dbe7f80407350a95aa7a169e82a4a7229715fe6bfda07f9abd6b68d4 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,738,002.012273 | [
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[
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... | [
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true,
true
] | Bi4O56P20 | BiO14P5 | A14B5C | [
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0.7,
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8,... | 80 | 3 | 3 | [
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PO_e41f596ec3ff205f83a726b64 | e41f596ec3ff205f83a726b6460f05e8bff2b00c426de018718cd0cf4366fb83e799296d93cb0382e711fd190d07627fafc1382ba154fda5a0e542dacc91ebbf | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -276,142.801775 | [
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] | false | null | null | null | null | -25.888913 | 0.000001 | 0 | null | CO_f91ea7e609d555a47e1c7f8f9 | f91ea7e609d555a47e1c7f8f9e863697c1ecf8286d81d12dc3687c49d75faead469cba8cf6988ded215cf83c626824d085a8bb6a26ebfe42f640c88e7cec4ac5 | b0c26013ad4d96a0adf569ba400992dda113f4e5a54c76664322f973095eee64c954cdb8b3ebd8a9d1af5cdef79ae0efec1d9e3c6f16eb310478ca19b4862c76 | [
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] | [
true,
true,
true
] | Cu3NPd | Cu3NPd | A3BC | [
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"N",
"Pd"
] | [
0.6,
0.2,
0.2
] | [
29,
29,
29,
46,
7
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1,
1
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] | false | null | null | null | null | -14.23005 | 0.000003 | 0.000002 | null | CO_0e3eda1fc8ec799acadb49320 | 0e3eda1fc8ec799acadb493209475157a6a5e2bbf81e5d5a63d8340ab6c08acae7159291d0dbd9fca6a9bc99313eb2d73c9e3b93299cca39a4bc08ead7bd9362 | 55e01074b25fa9f91f1630ef04c43b7a7b72a9bd861bac117cf34f86a8cddc69bd6fe543e4511a4cf4381716cadd2c64e828dfaf07f3f430508e09d3218bd4e8 | [
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true,
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PO_b1475c96cdd15a5be7ce5fb34 | b1475c96cdd15a5be7ce5fb34fd2579bce430262c30127ecc8a6fe974eef790b2868020103455fb785ecc9c29eb67fc8bd9d63b2e6b25b68f5f9f11b62da85f7 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,590,207.512935 | [
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[
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true,
true
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0.25,
0.25,
0.5
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31,
31,
31,
31,
47,
47,
47,
47,
16,
16,
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16,
16,
16
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[
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4.... | [
true,
true,
true
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0.125,
0.75,
0.125
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37,
35,
9,
9,
9,
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9,
9
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1
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PO_84b162a873b988fa25f7599e3 | 84b162a873b988fa25f7599e31b25031b2a712c8f176ea2a5ce7b987414c0b3587f0bfbdd1b9b502463c3ca1c7c82e8018566063116eb6ab1e51e459e519da76 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,056,458.628055 | [
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... | [
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true,
true
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0.08333333333333333,
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16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 3 | 3 | [
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1,
1
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PO_797469b736eb35a56c4418a00 | 797469b736eb35a56c4418a00d26e3a67b3b937b307b6489afd18c2cb85a8c8dbde07e4157a573d040da3cff19a20e3d00e2605e8ceac5b626f693a134f1e9ca | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -139,036.15512 | [
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] | [
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true,
true
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0.6,
0.2,
0.2
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37,
30,
9,
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9
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PO_93a7440336aa0ae3655fce179 | 93a7440336aa0ae3655fce179e6856381cb213bc77910dee22fceb3c864257e6a3a5e317780b85dfe1b445b6d4f6f3fe1a80d8b532b00a379ca4061b57e0c8aa | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -5,435,699.08698 | [
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... | [
true,
true,
true
] | O16Pb8Sn4 | O4Pb2Sn | A4B2C | [
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0.5714285714285714,
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PO_452c99e77ce3077b83a4c32d9 | 452c99e77ce3077b83a4c32d998dfeb53821e709967056aeba7f36e09b4c946f87989d3e3b3e51c2619a71e3d3ab4464cbbda8d831c39d13472af6c37463a6b5 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -38,596.851719 | [
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... | [
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true,
true
] | F12N4 | F3N | A3B | [
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0.25
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... | [
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true,
true
] | Al16B8O36 | Al4B2O9 | A9B4C2 | [
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"O"
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0.13333333333333333,
0.6
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4.8819999... | [
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true,
true
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0.7,
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PO_0ee4fb9d939275608cb2f8b71 | 0ee4fb9d939275608cb2f8b71cbf5aa9b479f215dece72ddc4ab91841b1f217b4d992f79e06799998ea0f615934cb86bc77495452003fc07ce2cc7979ff3f494 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -5,062,373.846441 | [
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true,
true
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"Bi",
"O",
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0.21052631578947367,
0.631578947368421,
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PO_f3d11a55c7d444caa2fd54d60 | f3d11a55c7d444caa2fd54d60905f828638ee69332e251db80234afce6c173410bd819462e553c8463a30bc45c1953572d42bdf421a47705b24ff688286329cf | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -988,761.915 | [
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... | [
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... | [
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true
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[
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true
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PO_2fe80ee12d485ff497d5c9fe4 | 2fe80ee12d485ff497d5c9fe4d25d28ea6fc9df0c973a7bdbfdb687091d1d37a1d2ec4b75a06253b05385b24533fedceed8a06de19e8e95d140ef711953d4589 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -592,554.068135 | [
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true
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0.6,
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2.0052... | [
true,
true,
true
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0.5833333333333334,
0.16666666666666666,
0.25
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38,
38,
38,
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50,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
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PO_309ae438b94c7f0fad67e3937 | 309ae438b94c7f0fad67e3937fec8b9fb444d05535ff442b83a4230e1fe3ea85a47a84128a9598ea17eb796644fdf7618cabbd91b809bf8529387dc7dc4ad36d | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -141,436.659936 | [
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... | [
true,
true,
true
] | Ga2O8P2 | GaO4P | A4BC | [
"Ga",
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"P"
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0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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31,
15,
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8,
8,
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8
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PO_c77808e965c62b8a5cb2c00fb | c77808e965c62b8a5cb2c00fb69cfe617fb56ead03fca7caedd93b96617800ab7764da9e882d8945c7892e84a65418324da1cea48fb3c9cfffc27cb2de637ab7 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,668,656.790067 | [
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[
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] | false | null | null | null | null | -127.252637 | 0.149219 | 0.073246 | null | CO_29dc2ebd68602588d3a79ab0d | 29dc2ebd68602588d3a79ab0dfbf4abc6d2cc860b7f83d682a80cba3407a9fd4a4a404e34d5a285b9a1edc24ad3195bdb0c4c8e3dcb068d1ab2ad4e42e1ebb31 | ffdeb95791bdf035af817dd186d14e2a69282747eb8d5c636226f1c8d051d7e8df83888a9c0dd332492036466c92eb913b8569ae0bf033a9a70a20098c4cd12a | [
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... | [
true,
true,
true
] | Ce2Cu18Sn8 | CeCu9Sn4 | A9B4C | [
"Ce",
"Cu",
"Sn"
] | [
0.07142857142857142,
0.6428571428571429,
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29,
29,
29,
29,
29,
50,
50,
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50,
50,
50,
50,
50
] | 28 | 3 | 3 | [
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PO_db61651437713cabd2e8b38c9 | db61651437713cabd2e8b38c9b5bddeeab0caab22d91b649560159c1741416d04a683ed42e35b96ba58a74bf7c719e88384e6f91fef130bced41dd759dc9ca80 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -286,796.870735 | [
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[
0.1221... | [
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... | [
true,
true,
true
] | Li4Mn8O16 | LiMn2O4 | A4B2C | [
"Li",
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0.14285714285714285,
0.2857142857142857,
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8,
8,
8,
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8,
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8,
8
] | 28 | 3 | 3 | [
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PO_5279a98bea412ecbedd4f9adb | 5279a98bea412ecbedd4f9adb736be8b2b026f12296ae1987731eb503b39a9a3fd3f5580aeb18678b358b158e8f43877b0e0a5a0acb44a2988b2a6d5b912c2f3 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -740,330.96274 | [
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[
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0,
0.00101772,
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[
0,
0,
0.00101769
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] | false | null | null | null | null | -36.18737 | 0.033625 | 0.022413 | null | CO_6eeb8c58bfc32f5d8286ab7ca | 6eeb8c58bfc32f5d8286ab7caaffc4cb945712291d8a023193fe64969884ea454484f051f4f474a89b38bf75968b5f3b0fe62b25f87733f924340dd6c60a8e19 | b230e0c61c4c1bc3a0e1d3828012b0696c6c8c8bfcc412ae219cd4f9409899be48618abc52eeefcfa84312b50ebf1b1c25c9a1ea1926169ee259a1ced0032aa2 | [
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4.9602159,
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7.29576232
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[
4... | [
true,
true,
true
] | Cl6IrRb2 | Cl6IrRb2 | A6B2C | [
"Cl",
"Ir",
"Rb"
] | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
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37,
37,
77,
17,
17,
17,
17,
17,
17
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val__mc3d_ext__1928"
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PO_53f9d57b871c9860909159ec5 | 53f9d57b871c9860909159ec500f8c02c537c569f123208be7b52035c7d48fd00771a63c979cedd74537dae9bd32f1935b8c960eec694ce0298b4afd773cf92c | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,068,574.351557 | [
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0.0027542,
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[
0.00275417,
0.07003383,... | [
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0,
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[
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0,
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]
] | false | null | null | null | null | -112.042739 | 0.093267 | 0.069931 | null | CO_8783486b97241b3eb6bb1242e | 8783486b97241b3eb6bb1242e29a0ec9cdcd406949a50eeb5ed56ae7ebfa083953acd61f3c29ad45694980e4057340c5303da64abf1919f7a2a717715cce0310 | bfea81732dfcec485f0557349a2a0668c2f6a36fcd4bbc401a95c1afb75ea04edfc59590412a0e277c3db9b6fd3da451737bb5d54e609dd77682131da7fff559 | [
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[
0.11017542,
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... | [
true,
true,
true
] | Ba4P4S12 | BaPS3 | A3BC | [
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"S"
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0.2,
0.2,
0.6
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56,
56,
56,
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15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | 3 | [
1,
1,
1
] | [
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PO_145705de470dc440065becfb7 | 145705de470dc440065becfb71b5f65a5e7e5ccfe79b3fb347a63826c4edf2f2434ee73a5f6b36645f4cfbfaf98448c57b1a1d690b91f7f303628dde511bf337 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,892,164.064344 | [
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[
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0
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] | false | null | null | null | null | -67.988535 | 0.015494 | 0.01108 | null | CO_da798aeb1944e21139d1904f2 | da798aeb1944e21139d1904f207f3e5182e6f1d3e5e50b1f3ea218540ad1e62700811077cb1fa69e788e7a41a637621a87f932873e726b5be5eeab23e3758f80 | b35fee58320f27884c1d98c188a67665da0bd7faaec99c696020b38907f7d6c7ba3216895c4a2e8112a3730a06cc614a43f238cd33d500763fd23fec9f874c81 | [
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[
... | [
true,
true,
true
] | Br12K4Os2 | Br6K2Os | A6B2C | [
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"K",
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0.6666666666666666,
0.2222222222222222,
0.1111111111111111
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19,
76,
76,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 3 | 3 | [
1,
1,
1
] | [
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PO_76de6ad86a9c64078d6b9dd7c | 76de6ad86a9c64078d6b9dd7cc97a984d2063ace0b2dbed128f95cb3103586096d2248ab5f35a0caec3b3d3cb058a86471bd6c72418b0a636337c103e8cc7a89 | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,853,284.270047 | [
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[
0.00105224,
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[
-0.00105286,
-0.00070... | [
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[
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3... | [
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46
] | 20 | 3 | 3 | [
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1
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[
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[
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[
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[
4.19735882,
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3.1829106... | [
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true
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0.25,
0.5
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13,
13,
13,
29,
29,
29,
29,
8,
8,
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8,
8,
8,
8
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1,
1,
1
] | [
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PO_bcbbddbf194cdf9119a5385a3 | bcbbddbf194cdf9119a5385a3d8e958a5207744650822100a872544c1dd3b5ad7b881b2d914844cd77209b5a99a31634c5c8c45dd4431516c0821f755fb8f9de | 2026-05-21T20:43:01 | DS_lzf5dc7nytxe_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -885,161.847513 | [
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3.8e-7
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[
6e-8,
3.6e-7,
-0.00000147
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[
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... | [
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0.00436634,
0,
0
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[
0,
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0
],
[
0,
0,
0.001864
]
] | false | null | null | null | null | -31.598751 | 0.154931 | 0.089019 | null | CO_707afe4521afdc8722452c8b5 | 707afe4521afdc8722452c8b533f06bb7758c28632ab92828b3ce6941b04ff0706bd7014d7e87b92bc9430cb0c2795be74bd3137a0b91dd79a4157ee4722ee48 | f984e30d585a4414bc67ab8ce3aeea22e7df4a2bd77fc650569f272df4d681b33d37ed5bf5aeda6ab5de636a37b3c349b5870fd9d252c2c3cd1be752cd92d53e | [
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[
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[
0,
0,
2.96311676
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[
4.1047639,
1.06... | [
true,
true,
true
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"Pd",
"S"
] | [
0.5,
0.25,
0.25
] | [
47,
47,
47,
47,
46,
46,
16,
16
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val__mc3d_ext__2016"
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