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PO_532b3ae308814547eedf84a2f | 532b3ae308814547eedf84a2f0c7bdc583083afc016749124f2bb2e925ff8a3f1c8814f2f8db464490eaeb4a40bff924a6a16a7649d46c4375cb5f83996f8d98 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,281,619.514866 | [
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true
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83,
83
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PO_6faefe7896e378d7aa0fb788f | 6faefe7896e378d7aa0fb788fa4d11084b5efa1447ed6f6db7d29d380000e07e32ebaac31c869d615009d9daeaa412d597add0b71f97fde63ffe89fc1571b31b | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,251,349.347084 | [
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78
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[
0... | [
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true
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... | [
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true
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true
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8,
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PO_1bdbba79722467c57f02b92c7 | 1bdbba79722467c57f02b92c7088181326728ee8bc67adca23169fdac6c9d1ed8f5861b881498d4b672ac58e5fbef566df55cb35e0be0c13870ada03a7e99d80 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -432,286.017451 | [
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0.... | [
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true,
true
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... | [
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true,
true
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0.5,
0.5
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27,
27,
52,
52
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1,
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PO_37f2e503c3bab4c66bb6f2d78 | 37f2e503c3bab4c66bb6f2d78b793aad8cf8bf10d41967b8420ed3d2231fa5d0f749e88022714bd265208aafd228b2e9416cb2ec75d425e36ccc532419502143 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -48,025.23396 | [
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73,
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34,
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... | [
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true
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0.6666666666666666
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49,
49,
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49,
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PO_13574026021e7f91b949ab68e | 13574026021e7f91b949ab68e8345f81edf4d660f5070fb5bdaaedaea81b088cc651291334f45196865ee17f8535967fc1e66ae29510edeb3d5a8ccf9bcc5005 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,050,383.261621 | [
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4.386... | [
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PO_a4bad439e0ced8d7a795ea81f | a4bad439e0ced8d7a795ea81fb98ddc22f580348ba23ec8b26d40b9b4009f887119dfa70d8454fb05e23bfa81352ec49a0e6dab114026882a06c1f051adf2912 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -410,125.452446 | [
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true
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0.5,
0.25
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11,
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51,
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PO_eaa72ddab558531f624e92252 | eaa72ddab558531f624e92252ffdb9be06fdcd184ef6b7b92c81fbe9b994c3e412b627aa98ad3c67b18bff449bb9caa6371e53f9d1b9e61b5b906404ba7314ac | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,584,578.182754 | [
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PO_0553b3b814105c39324e27728 | 0553b3b814105c39324e27728cd8509563cc986faa700901337f2c4b25621f78c35d208bda5481f3038e47fbc6037417592dcfcdaeaeb637e05b0b881ad60972 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,402,798.232484 | [
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PO_40ffbf8de99a9474b68e6ed8a | 40ffbf8de99a9474b68e6ed8a5bde10c57ee7a1f73e846dc15bd78ccb2861d94652c7ac1556b805b740d2e4a8675249d80fbdaf4076ab9237b4e3e318fbe8e01 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -150,555.276842 | [
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[
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[
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true,
true
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8... | [
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true,
true
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[
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] | false | null | null | null | null | -129.701678 | 0.034732 | 0.01395 | null | CO_d5dcad905f64575b9fb286ddb | d5dcad905f64575b9fb286ddbf07add969822769b570da13d254e492ecb2ec23b1b10d97c8e8b0c29ded14df7ba18db51f34f1819e60594fc82754d362a33dd6 | f152f566c205cea2355af427973d8ae59103d71ec8682ff90fc2313bbc6400c63aacd3a7fb59e324f15447cbf7332379d75921fcb9cd735255a7d4d81374002d | [
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[
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14.... | [
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true,
true
] | Cl18Fe6Rb6 | Cl3FeRb | A3BC | [
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"Fe",
"Rb"
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0.6,
0.2,
0.2
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37,
37,
37,
37,
37,
37,
26,
26,
26,
26,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 30 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1305"
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PO_63ad3c8c70d6a69edc291e30d | 63ad3c8c70d6a69edc291e30db31411578cf2fd95016c9f9f914bf25f148c849f3520c01168f69983d2c93a24af81a0cb59de8d8c8c5ff6a742f7fa4937c02a5 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,494,683.254817 | [
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[
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0... | [
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0,
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[
0,
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2.05421302,
1.69616185
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[
1.77900066,
1.02710651,
9.6106226... | [
true,
true,
true
] | Ru15Sc30 | RuSc2 | A2B | [
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] | [
0.3333333333333333,
0.6666666666666666
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21,
21,
21,
21,
21,
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21,
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 45 | 2 | 3 | [
1,
1,
1
] | [
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PO_3f00afafc7c42a641d95445ce | 3f00afafc7c42a641d95445ce064d64bdce3e07c68b885d8df9474984dfa72192189989cb1b38415e367f30e86e8da48e2d0894ac8c4f844d38e7b1c66c479b0 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -938,915.639994 | [
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[
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[
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0.04775... | [
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[
0,
0.00098018,
0
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[
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0,
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] | false | null | null | null | null | -235.52114 | 0.119555 | 0.057055 | null | CO_34641baf3f8229c420b28ba06 | 34641baf3f8229c420b28ba067cfbbc4a58aa1805179fa9e8e618dde7732394b0b878573310f011d0ab66afc484493b73d0d049a5742bd75009bdf1f33780af7 | 193aef9ac37b7d4e19763c468bed7d66e47385a23ca4e10557c17e306ee92e26aa0190fa1569ad44a8c9361980622ba05041dbff501524054b463a339c52ab46 | [
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0.22238941,
5.31384704,
5.41686746
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[
2.45605447,
10.08106995,... | [
true,
true,
true
] | B8Ba4O16 | B2BaO4 | A4B2C | [
"B",
"Ba",
"O"
] | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
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56,
56,
56,
56,
5,
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5,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | 3 | [
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PO_150df22e0772d068b968fd1b2 | 150df22e0772d068b968fd1b2488f5db0184650efd5fc75857bd2eb9a7461e6b9c3dd4fc2d8f64a714ac6d78aa60fb07258ce31be9d6407dd632a1868e2b1026 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,462,954.730756 | [
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[
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0,
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0
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[
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] | false | null | null | null | null | -61.756823 | 0.010303 | 0.007513 | null | CO_2e8ad2156288f19008b86491f | 2e8ad2156288f19008b86491fbdfe3e6dd3f06cbe5e29035aca0b8c75c3d7b9b64ec76eb11c6547d6ab376335377f2b00823edf10378e713eec38189b25c7270 | ce5a76b75d382b3bf4a1dd6eb98e7f9d29f531fb7a2dcc24edc1de6a5eb420e761b02e7b31ab7114e740e822d0e9a8a1d3446317cfc22b18265e580ec71677e7 | [
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[
1.04358031,
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4.9332121
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[
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1... | [
true,
true,
true
] | I12V4 | I3V | A3B | [
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0.75,
0.25
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23,
23,
23,
23,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | 3 | [
1,
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1
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PO_9448a08c22da151d062f1bb6e | 9448a08c22da151d062f1bb6e9a8e4b4de27a2aee73b1583b3b8a06b52ff8093268281309b857c1f4a574df91677db800a515455b5c8e3a5dffb036df0af092d | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -7,360,313.423893 | [
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[
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[
-0.05829423,
-0.176... | [
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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 | -215.295815 | 0.271295 | 0.181 | null | CO_8ae48beef7962c2e99b508d94 | 8ae48beef7962c2e99b508d94d8448cb37369f8492bf8c73f69c0fe74e0aad536517eb8ed7272d48784fb40ce0bef33f54616badb8f83cc13c235dc26da5ad60 | 7dfae50d21984f3c326b908df2e3d66ab94cc27fbfd3d81c04d9e526de3c6dd8e282ecf4ea221dcde49b9db9f65dd2fc131143afaee414f9f6f01c972065c2f3 | [
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3.3083012,
8.44843221
],
[
5.3744154,
1.8182668,
6.9312718
... | [
true,
true,
true
] | Bi12O20P | Bi12O20P | A20B12C | [
"Bi",
"O",
"P"
] | [
0.36363636363636365,
0.6060606060606061,
0.030303030303030304
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83,
83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 3 | 3 | [
1,
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1
] | [
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PO_d33e757324006ca4ae3a7d2ad | d33e757324006ca4ae3a7d2ad50982e6d4c4c161846f477d8d5fc953271cfb8ff2e48c181b2048b7e5e6f48b62fd12733c7374a815335b9f40b03e0cfd2c2bd9 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,377,274.490044 | [
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[
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... | [
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0,
0
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[
0,
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0
],
[
0,
0,
0.00247175
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] | false | null | null | null | null | -166.267096 | 0.087902 | 0.044735 | null | CO_2231fbec2df504b4045f0827c | 2231fbec2df504b4045f0827c925ac50e4c77bac7389c49a7eb82a82f766d08f87240bf9ed3e2c048854e02474b0ab801e0cb437d49a2001acfab9a54d166e63 | 20d49b748a6f1c0f0ffa5ed2bc115c6a4b7e62ce20c25e8dbab72d57884a9a6c06a1a74fbcc10ab18d46f4935743151f457d03ab6ed10a61fac1bf426e0e71b8 | [
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] | [
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0.59506529
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[
5.47263147,
5.34222112,
... | [
true,
true,
true
] | Ag4F28Sb4 | AgF7Sb | A7BC | [
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"F",
"Sb"
] | [
0.1111111111111111,
0.7777777777777778,
0.1111111111111111
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47,
47,
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9,
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9,
9,
9,
9,
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9,
9,
9,
9,
9
] | 36 | 3 | 3 | [
1,
1,
1
] | [
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PO_8adc6428f934ef7fb209d3585 | 8adc6428f934ef7fb209d358514975b1e3c8d1bc7b5ab0b98ff245ce617ed8a23564e0cab69a6c253eaad1579fd6e8b2160d103d89c109c2271b290b52343eb0 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,920,767.856158 | [
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[
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[
0,
0.00209791,
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],
[
-3e-8,
-3e-8,
-0.00537694
]
] | false | null | null | null | null | -33.7411 | 0.2194 | 0.12457 | null | CO_38e96cec27ab9bf7f22cd38a1 | 38e96cec27ab9bf7f22cd38a171e57f7a1f89e2accbd3a3b4da19a573dbf89311cc1e384335f3c6cb68c8053ff3b6016cabeb03d6803637f003a257a7f948eb1 | e29c9c240bf78e43ba337d28897a0d380f15d2abb8f1276d7d0d9690f7abe4a95675f6a3aed1e111075e6f2973a2a9173efa4490ff1afc82d519d8345e24d40f | [
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] | [
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[
0,
1.98391127,
3.03616789
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] | [
true,
true,
true
] | BErPt3 | BErPt3 | A3BC | [
"B",
"Er",
"Pt"
] | [
0.2,
0.2,
0.6
] | [
68,
5,
78,
78,
78
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1492"
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PO_e4fb9b2664c86d78646206d93 | e4fb9b2664c86d78646206d93ffe373f8b499bbedde7f89caed854fc8a1d14c0121cfcaeb520a89d24e2f16ebb6b1184a78a575a6b37214fb44695820f5f3ea4 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,176,466.641635 | [
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[
4... | [
true,
true,
true
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"Ru",
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0.4444444444444444,
0.2222222222222222,
0.3333333333333333
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PO_d5cb0290202c2c2fcc9022283 | d5cb0290202c2c2fcc902228395f7df3583f51a1fd6d1968ada10aff6454075571cef72260c5121fde9e022d22c097288d900512970a74ed74055a2ea0186913 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,051,365.11121 | [
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[
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true,
true,
true
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0.75,
0.125,
0.125
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38,
38,
72,
72,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9
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1
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PO_1b22e7b893a9afcb12aa4cf30 | 1b22e7b893a9afcb12aa4cf3088590fbb18f372fdd85766ab4c9ac5365ad7e6376974d4ca3b393871ca184b6f0e95b0a3ab0ab0d162c0af6f1e2ec98ea164411 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -168,464.753562 | [
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] | [
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true,
true
] | CCo3Ga | CCo3Ga | A3BC | [
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0.2,
0.6,
0.2
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31,
27,
27,
27,
6
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PO_9faa10f9593b5bdb29b3a709a | 9faa10f9593b5bdb29b3a709a132ac85def53964f8add391a0c828e3385180b1ffe6535e49eee8d181b77032e503f1772bcbd1537fca03689cd5db441823d265 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,366,682.463417 | [
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] | false | null | null | null | null | -138.049867 | 0.178531 | 0.083381 | null | CO_5807cdc1dfc909daa754c1c6b | 5807cdc1dfc909daa754c1c6babd746f0524beb9ccb2c87365fa4ee6417510d56b225474ff92cd26b9406a83106ba12fcbdf22a3198a803b27a717ae143b0718 | 7a411cfd7ace768acd2c0160a49d8a98f44a1c4749d35b57ea97ef1c9b68242348dc4f8f6300ff3bdb30ecd41257e5e96ee3eb6a54398456b20b2b7a103a1251 | [
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... | [
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true,
true
] | Bi4O12W2 | Bi2O6W | A6B2C | [
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PO_0959b872ad4d828b3ff747b75 | 0959b872ad4d828b3ff747b75b5176acc4982888f9d151742a4b3aa94def6c316b951f640f0c0c9f64e9ba5136c308ceed5ecc0c2a59f677948879e2d3f9ea51 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,097,771.093015 | [
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0.0... | [
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[
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] | false | null | null | null | null | -135.091886 | 0.105483 | 0.055271 | null | CO_5cb52ee71c2485edc68225597 | 5cb52ee71c2485edc68225597eadb5246b067c7552abed15fcd83c1c8d108b8838cd17f36f25c50e5a505d6363225f5746892b624ba7c4495724bc422edfc17c | 57bbd6aec141172c08e0c329646ad10ecd8534bfff445832764113b9dbf307718594cb52a3d575073f659432b318a51ab79a0fdddd2c6af35f4444b5f156173d | [
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[
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true,
true,
true
] | Pt2Sb6Zr10 | PtSb3Zr5 | A5B3C | [
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0.3333333333333333,
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PO_3b7ba9594f769cab43a068e64 | 3b7ba9594f769cab43a068e6407e1e3517011bb58865ba419a792ea6c924a7c2cd325baf15716e6aef4840c92a130dbb2a2607647c2e7a1d24d8e5a9e1cd05c9 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -249,178.953113 | [
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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 | -274.214719 | 0.105537 | 0.059891 | null | CO_5354e9666bd9670f49e323d12 | 5354e9666bd9670f49e323d1218c140910890376d90b56aafcb93278cd25613e8cafd54562718538ab6f3f2054a922814f6c29cabaf48da313824e9c5babedd2 | abe27b1cbd0748c5e814e755a47a1728cc7b20fcb89b6a5309792638ecb9606b18867fa1721cc7a1300ec14c3cb90afc25ffc4566b9cbb171a8c2aa4e1abaac9 | [
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[
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... | [
true,
true,
true
] | Li4O20V8 | LiO5V2 | A5B2C | [
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0.125,
0.625,
0.25
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3,
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8,
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8,
8,
8,
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8,
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8,
8,
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8
] | 32 | 3 | 3 | [
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1
] | [
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[
0.123816... | [
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[
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0
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[
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] | false | null | null | null | null | -54.683791 | 0.168311 | 0.138956 | null | CO_1a78072764a6d6221841a2978 | 1a78072764a6d6221841a297840bff30f17782ae9caaf279c819598a2ea017b71450b32658b14689340f0eda4fc05ccf78fd510d9680b8642e70308c50f74348 | 05e6300dbc4ed50b121676f6c22ea95d5930fdeb7a59372dfd4824eb0e91a640c671573d77a47bc433e72689a1e7d69a35b61472d871aa3c6a601714a34d7434 | [
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[
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0,... | [
true,
true,
true
] | Se6V3 | Se2V | A2B | [
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"V"
] | [
0.6666666666666666,
0.3333333333333333
] | [
23,
23,
23,
34,
34,
34,
34,
34,
34
] | 9 | 2 | 3 | [
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1
] | [
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[
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] | [
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0.00121282
]
] | false | null | null | null | null | -14.398248 | 0.000005 | 0.000003 | null | CO_7a40724221d1a51447c697fbc | 7a40724221d1a51447c697fbca313f3a32ff8e993e4a0dff00f213ed99a3ad5cf6468d4c384d320b85cdfbade779714fb3a45727c99f75826113884f5cab485c | a9c6ff04cb9af673161299e1916ccbe448a2165b5754687922330610f68b9eeb16384f75b5361d0f077378e0305eb9d944c83b8a2b9c2d64a2244b1c489b7b99 | [
[
0,
3.34740565,
3.34740565
],
[
3.34740565,
0,
3.34740565
],
[
3.34740565,
3.34740565,
0
]
] | [
[
0,
0,
0
],
[
3.34740565,
0,
0
],
[
1.67370282,
1.67370282,
5.02110847
],
[
1.67370282,
5.02110847,
5.02110847
]
] | [
true,
true,
true
] | CdErPd2 | CdErPd2 | A2BC | [
"Cd",
"Er",
"Pd"
] | [
0.25,
0.25,
0.5
] | [
68,
48,
46,
46
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1674"
] | null | {"frame_id": 1674, "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 | ,Cd,Er,Pd, |
PO_4eccca91b5bbfadb6c95d3bed | 4eccca91b5bbfadb6c95d3bed8384f5470df5eb1632d9de7b4e2e4fa906c5691da756db574694315f93041bb38c69fe38d57bd203388edb7d1ad7a07aaf375c4 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,469,416.811164 | [
[
-0.00002063,
-0.00000336,
0.00000376
],
[
0.04739752,
-0.00000336,
0.05375945
],
[
-0.04743884,
-0.00000336,
-0.053752
],
[
-0.05815233,
-0.00000336,
-0.00552873
],
[
0.05811103,
-0.00000336,
0.00553618
],
[
-0.00002061,
-0.00... | [
[
0.0029688,
0,
-0.00124634
],
[
0,
-0.00371729,
0
],
[
-0.00124634,
0,
0.00260399
]
] | false | null | null | null | null | -29.740272 | 0.141931 | 0.077854 | null | CO_be7f3fd67f7c14a260de02245 | be7f3fd67f7c14a260de02245301bf0fbcee12ace18a38804a62783909317823a4d39e4809ced8db4551e4619e5a6676d687ac9b5ec3e942ea58b3d70a0474f7 | ae02365084bf9ec5f72e84abdfb1996d9e9811f15ea00ce4d0ceb9f7b17b46a7fdeea67793c25856bdf1d08257a47c1fe964a11bea14140a094acd8aced9680f | [
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0
],
[
-8.11584755,
2.20979386,
0
],
[
-3.77920003,
0,
7.38732912
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] | [
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-1.88960001,
2.20979386,
3.69366456
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[
9.65373058,
0,
4.85095094
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[
10.91461207,
2.20979386,
2.53637819
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[
7.14340596,
0,
7.42782308
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[
13.42493669,
2.20979386,
-0.04049395
],
[
0,
0,
0
],
[
13.29363204,
... | [
true,
true,
true
] | Bi4Mg6 | Bi2Mg3 | A3B2 | [
"Bi",
"Mg"
] | [
0.4,
0.6
] | [
12,
12,
12,
12,
12,
12,
83,
83,
83,
83
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1677"
] | null | {"frame_id": 1677, "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 | ,Bi,Mg, |
PO_7f41f29999034a9689b3c8556 | 7f41f29999034a9689b3c8556d8444358427f3b4bf7a50eab4a3a7f71fb3022a5327ad7c0d832aee17393e1b5cff362aba4b92b1a83b85a56e83157fe803660d | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -5,357,055.914217 | [
[
-0.0120482,
-0.00000696,
-0.0146873
],
[
-0.01207062,
-0.0000059,
0.01474082
],
[
0.01204035,
-0.00000226,
0.01466642
],
[
0.01205154,
-0.00000208,
-0.01472819
],
[
-0.04190746,
0.00000115,
-0.00004686
],
[
-0.04189783,
0.0000... | [
[
-0.00028968,
0,
0
],
[
0,
-0.00050097,
0
],
[
0,
0,
0.00034893
]
] | false | null | null | null | null | -48.686369 | 0.041986 | 0.025895 | null | CO_0fa6bed63d10ef12f51e90b8c | 0fa6bed63d10ef12f51e90b8c6fcb0424e8f48490def4e22757ee394476fbe1abb408ed3bd0482c30665c24d0c2fec15391ff6af1c3c430702ccd403ca094581 | 85a488175d06b22ffd6571e05adfe53bdef4848c73fc53a83a7325813c13d353f4fc8a5108fc9a845925759f3612f4cd120fa0fdde1ed8eb2bb884591bfd574d | [
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9.69408925,
0,
0
],
[
0,
4.55447981,
0
],
[
0,
0,
14.66463197
]
] | [
[
0.47579022,
3.41585986,
2.38659845
],
[
5.32283484,
3.41585986,
4.94571753
],
[
9.21829903,
1.13861995,
12.27803352
],
[
4.37125441,
1.13861995,
9.71891444
],
[
3.22224366,
3.41585986,
13.95339508
],
[
8.06928828,
3.41585986,
... | [
true,
true,
true
] | Br12Hg4Tl4 | Br3HgTl | A3BC | [
"Br",
"Hg",
"Tl"
] | [
0.6,
0.2,
0.2
] | [
81,
81,
81,
81,
80,
80,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1696"
] | null | {"frame_id": 1696, "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 | ,Br,Hg,Tl, |
PO_9780b43add6821964a5e1cd0c | 9780b43add6821964a5e1cd0c29d7504749a11be5e2ee3a7fbee3b08bbed37d9ce5ba58b30f9ab88f2eed5865f81f9f77a9487e6d2c0f16fa7f9c76925a3a15a | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,670,478.903004 | [
[
0.0428617,
0.00908554,
-2.7e-7
],
[
0.04286237,
-0.00909339,
0.00000292
],
[
-0.0428626,
0.00909409,
-0.00000131
],
[
-0.04286295,
-0.00909161,
0.00000242
],
[
-0.01918343,
0.02043391,
-8.7e-7
],
[
-0.01918342,
-0.02043461,
... | [
[
-0.00263448,
0,
0
],
[
0,
-0.00135967,
0
],
[
0,
0,
-0.00061279
]
] | false | null | null | null | null | -357.33448 | 0.101469 | 0.055473 | null | CO_bda8459a5940926dfa0a842d4 | bda8459a5940926dfa0a842d4643dc563b2827d087b5e53839e89ae0ddd760ea4236237146107018b893d0855cf2ecd75eadc82fbfac08e6d71e86994b671ce3 | 46fff63f71159c750126de73a5f3e61893eec01ccd90dbe74a6504a597695f51d4c0eb1a26312f02417efc1bbd0a32158cdce82b06383f5f3ebcb43c601fc353 | [
[
7.86942763,
0,
0
],
[
0,
15.41560029,
0
],
[
0,
0,
7.23399329
]
] | [
[
6.85549119,
7.99267311,
5.42549496
],
[
6.85549119,
15.13072732,
1.80849832
],
[
1.01393643,
0.28487297,
5.42549496
],
[
1.01393643,
7.42292717,
1.80849832
],
[
3.09399696,
10.46157262,
5.42549496
],
[
3.09399696,
12.66182781,... | [
true,
true,
true
] | Cs8Mo8O28 | Cs2Mo2O7 | A7B2C2 | [
"Cs",
"Mo",
"O"
] | [
0.18181818181818182,
0.18181818181818182,
0.6363636363636364
] | [
55,
55,
55,
55,
55,
55,
55,
55,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1701"
] | null | {"frame_id": 1701, "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 | ,Cs,Mo,O, |
PO_7d6b95b1d85463a7e6b3c014b | 7d6b95b1d85463a7e6b3c014b9ef2a9a7fcdb72f69c2f4ecae1d5ec757b289ea92de030d55419bc162c1398faf797be7f971e6e8d3d21c095f800b09e6fd9766 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,631,381.529772 | [
[
-0.00000126,
-0.00000428,
-0.04030987
],
[
-4.5e-7,
0.00000409,
0.04031919
],
[
0.0000012,
-0.00000146,
-0.00442419
],
[
-0.00000302,
0.00000507,
0.00441759
],
[
4.1e-7,
-1.9e-7,
0.03038737
],
[
3.9e-7,
-2.1e-7,
-0.0303880... | [
[
0.00009849,
0,
0
],
[
0,
0.00009842,
0
],
[
0,
0,
-0.00011245
]
] | false | null | null | null | null | -66.018823 | 0.040719 | 0.014852 | null | CO_0c481025b6673000417d800db | 0c481025b6673000417d800dbc768c2ebd2332c540d2276468fff82d5a8995d4b3005a35ff0590fe57dd02c271707033c435b5a43cb351d0d106aaf37320e56d | cfa5fc4b45c35846752da8245359747844f2af0a7a8c205e64a267b5bd75acc755ca62be23ce952de5c91710ecaa47bd4318102f2bc1679ae9ee003f6eba8a3c | [
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20.37376665
],
[
2.84554044,
-2.84554044,
20.37376665
],
[
2.84554044,
2.84554044,
-20.37376665
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] | [
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2.84554044,
2.84554044,
8.20375879
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[
0,
0,
12.17000784
],
[
2.84554044,
2.84554044,
2.80280682
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[
0,
0,
17.57095981
],
[
2.84554044,
2.84554044,
14.62865824
],
[
0,
0,
5.74510839
],
[
0,
0,
-1e-8
],
... | [
true,
true,
true
] | Br10Ca3Cs4 | Br10Ca3Cs4 | A10B4C3 | [
"Br",
"Ca",
"Cs"
] | [
0.5882352941176471,
0.17647058823529413,
0.23529411764705882
] | [
55,
55,
55,
55,
20,
20,
20,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 17 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1706"
] | null | {"frame_id": 1706, "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 | ,Br,Ca,Cs, |
PO_d7a6a033892810df150019911 | d7a6a033892810df15001991174e6b41966922714c4e2d32bcda07a4c39be6d83512e12035a150522ae5b5967890867a73886f3bc84a4b000097a18995777f74 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -514,927.818153 | [
[
-0.00000102,
-0.00000122,
-3.5e-7
],
[
2.2e-7,
9e-8,
-9.5e-7
],
[
-6e-7,
4.9e-7,
4e-8
],
[
-1.3e-7,
-7.9e-7,
4.9e-7
],
[
0.02683529,
-0.02683632,
1.3e-7
],
[
0.02683533,
0.02683676,
1.3e-7
],
[
-0.02683477,
0.0... | [
[
-0.00372089,
0,
0
],
[
0,
-0.00372024,
0
],
[
0,
0,
-0.00059044
]
] | false | null | null | null | null | -81.519644 | 0.037952 | 0.015181 | null | CO_b1bd7416dbc0a60a8bbc57ce0 | b1bd7416dbc0a60a8bbc57ce00aedaa0e5598fb3ec8a802d6db995b373690d45f5930c2b3233bdf9704a0cbd1c67ed68525c77ddd150a35b57c648ce421ed9dc | a639d3b17e0697d509bb4746abce71f61febd4efb49dfb2984c521d3df044e711aef75b087899a3dd8f98e8b79c497ee2d3105947bdff48735c498e4e743a3de | [
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5.5284776,
0,
0
],
[
0,
5.5284776,
0
],
[
0,
0,
3.96654834
]
] | [
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2.7642388,
2.7642388,
1.98327417
],
[
0,
0,
1.98327417
],
[
2.7642388,
0,
0
],
[
0,
2.7642388,
0
],
[
1.64836433,
1.11587447,
1.98327417
],
[
4.41260313,
1.64836433,
1.98327417
],
[
3.88011327,
4.41260313,
... | [
true,
true,
true
] | Ag2Nb2O6 | AgNbO3 | A3BC | [
"Ag",
"Nb",
"O"
] | [
0.2,
0.2,
0.6
] | [
41,
41,
47,
47,
8,
8,
8,
8,
8,
8
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1753"
] | null | {"frame_id": 1753, "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,Nb,O, |
PO_09a671c23da17758fdc0f8be5 | 09a671c23da17758fdc0f8be5072af7f9d0a0b2ef22fd96fbd50aea368d7b5140b8d0fe5cac1cc938ca02e61f6713dece8e1e975af8434acaf52e3e22c58e529 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -202,051.898731 | [
[
-5.5e-7,
-9.8e-7,
-1.3e-7
],
[
-5.5e-7,
-7.6e-7,
-1.3e-7
],
[
-6.3e-7,
-8.3e-7,
-2e-8
],
[
0.00000173,
0.00000257,
2.9e-7
]
] | [
[
0.00047075,
0,
0
],
[
0,
0.00047023,
0
],
[
0,
0,
0.00047023
]
] | false | null | null | null | null | -31.062956 | 0.000003 | 0.000002 | null | CO_65f153462bf4c0c051e4e1be9 | 65f153462bf4c0c051e4e1be912433ce6339b22f164533110782e9e7e41dd2f740d2d3c8441e0e27365eee32d1908aef8fdd2da2c57d35da932dc4abfd0604d3 | 90cd25cbe2cd956021788f5c3afe4061208b99942a7751f005c829f474cb6d8d0dcce6e70eb5d58cc6a0b4780ec86fe8847d9495d8ad1c981a1138cd26f3d6f5 | [
[
0,
2.83498874,
2.83498874
],
[
2.83498874,
0,
2.83498874
],
[
2.83498874,
2.83498874,
0
]
] | [
[
1.41749437,
1.41749437,
4.25248312
],
[
1.41749437,
4.25248312,
4.25248312
],
[
0,
0,
0
],
[
2.83498874,
0,
0
]
] | [
true,
true,
true
] | Fe2RuSi | Fe2RuSi | A2BC | [
"Fe",
"Ru",
"Si"
] | [
0.5,
0.25,
0.25
] | [
26,
26,
14,
44
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1771"
] | null | {"frame_id": 1771, "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 | ,Fe,Ru,Si, |
PO_4461bfe7db32017eae1776a72 | 4461bfe7db32017eae1776a729966e23f9df2dd5d6adb3ae052e9ed9bab44333502627d5718198ff42c00d5fc6ad09b3485f2a8aa4aa5ce48f9fbc0cb7e0ca98 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,559,503.478914 | [
[
0.00000546,
0.00000565,
-0.0000027
],
[
0.00000569,
0.00000585,
-0.00000229
],
[
-0.0000448,
-0.0000421,
-0.0095506
],
[
-0.00004459,
-0.00004763,
0.00959172
],
[
0.00000363,
0.00000247,
-0.00963836
],
[
0.00000683,
0.00000548... | [
[
0.00104155,
0,
0
],
[
0,
0.00104151,
0
],
[
0,
0,
0.00091084
]
] | false | null | null | null | null | -106.087024 | 0.079035 | 0.048393 | null | CO_18b3b2ee6095781bb4ad4ffd8 | 18b3b2ee6095781bb4ad4ffd8f53042a937d80055e3016b0396b0e469f3a21d66a192b315d154f2bdec32060665c2fa9ee84498c7e61a89a4a821e68b254d967 | c4212ca8734a315d013919046eaebd1ca1110e74e8809a46a40ff9c396ab5577e548a5e2c9fe741fe6f844b04a443e56494f31ae5736c83ae0e8ba4d34cff922 | [
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0,
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[
0,
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0
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[
0,
0,
9.79414086
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] | [
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2.42885088,
4.89707043
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[
0,
0,
0
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[
2.42885088,
2.42885088,
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[
2.42885088,
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[
0,
0,
6.53406589
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[
0,
0,
3.26007497
],
[
0.95685219,
3.90084957,
4.8970... | [
true,
true,
true
] | Bi4O12Zn2 | Bi2O6Zn | A6B2C | [
"Bi",
"O",
"Zn"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
30,
30,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | 3 | [
1,
1,
1
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PO_b1c37b8a7eed0212c50696ac0 | b1c37b8a7eed0212c50696ac08deb13cf2d701af65a7fdb25f27de4bf9d0fab8dad3fd15bbce1be6ae98d2e9ea18aba1eaae67e965ba74c305940fdc9534d114 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -7,839,299.682239 | [
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[
0.05197356,
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[
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[
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0.00169254,
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[
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] | false | null | null | null | null | -300.483421 | 0.14243 | 0.077364 | null | CO_935209a1e0657744871b20fa6 | 935209a1e0657744871b20fa65ce0aead9280278614970e031c8ae64d4c036c15f8b25fc0d566dc3740c5e40b01b24c9e6dd3c814fc2da54a8861f16c339e005 | f2eb1317b22382e08182b12c26deddc9ea5dc61df37cc8ee85bcd000dc004caebaabb97bcf8459d0885500fef905cfdba130bd2f9c7eec7828c59e55b1a14b06 | [
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[
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[
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[
5.67162033,
10.04541388,
9.62333415
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[
3.97204401,
2.8154151,
... | [
true,
true,
true
] | O30Pb10Te10 | O3PbTe | A3BC | [
"O",
"Pb",
"Te"
] | [
0.6,
0.2,
0.2
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 50 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1834"
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PO_4c62cf158e98eab0755686ced | 4c62cf158e98eab0755686ced0e0db8e535d056e7002c64063f47dc66c662edb65158acff514bd1eeaec4cd236550f7a7a4efba48307590502281844fca7b425 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,378,805.266459 | [
[
0.01551102,
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0.0004605
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[
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[
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[
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0.00528505
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[
0.00002228,
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0.00000448
],
[
0.00002082,
0.0000... | [
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[
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0.00070881,
0
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[
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0,
0.00277466
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] | false | null | null | null | null | -149.251531 | 0.107497 | 0.041317 | null | CO_98def4b1629a5d9e974e69c2a | 98def4b1629a5d9e974e69c2a626ff0eb041ef5b0a12b1f6afa0a678cf972f5e076d4674b53fea81c1f4db91b34ba21a9ac6dde5da8b964b5ca7bfecbdab964b | 4958c3ace98a635b18a52ad1d064ba16c6d079b941013ba353bdd6f73da702a4e373b9d41c6ab60e61ed0ac58fbae4d34115761aab5e232d9071a2daaa3d3621 | [
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2.768816,
0,
2.79545705
],
[
2.768816,
3.93994058,
2.79545705
... | [
true,
true,
true
] | Ir4O12Sr4 | IrO3Sr | A3BC | [
"Ir",
"O",
"Sr"
] | [
0.2,
0.6,
0.2
] | [
38,
38,
38,
38,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 3 | [
1,
1,
1
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PO_58368991c852e3e2b5da44a5d | 58368991c852e3e2b5da44a5d654e872e3e1d6137272d20dba38806bbee15e423b8f3e62089dd8c72740f057def515a00694b8f4e8df6e39d5b9a123605a4247 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,836,066.677208 | [
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[
0.00298843,
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[
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[
0.0583001,
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0.0443734
],
[
0.05828319,
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0,
0
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[
0,
0.00275661,
0
],
[
0,
0,
-0.0016091
]
] | false | null | null | null | null | -122.361333 | 0.073281 | 0.03169 | null | CO_73482604029b1dd9336683e57 | 73482604029b1dd9336683e57184716a6b1d82ba4c0c8f84c1d80d72c85f1f82ed420851fa7df6cad5c40fb87eefceabdfa9fdc0fec790f09056bd97dfab2565 | ba3e142d850bdd522f1b5b6f0f0a2c196168b3098d534344a2df297ff2244a615abd6ec2ec2ddba648a812e4a9a4793cb56dc1d1891cb23e1e7015ed76b64436 | [
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0
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[
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0,
14.45512256
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] | [
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[
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4.6471055
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[
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9.80801705
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[
2.96482167,
2.97656405,
13.63872042
],
[
7.46994545,
2.97656405,
... | [
true,
true,
true
] | Hf4Se12Sr4 | HfSe3Sr | A3BC | [
"Hf",
"Se",
"Sr"
] | [
0.2,
0.6,
0.2
] | [
38,
38,
38,
38,
72,
72,
72,
72,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__1881"
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PO_cbe56f2c1819337aad4f4a777 | cbe56f2c1819337aad4f4a77759ec3a292abecfa58726cac79bc7205871ada8480c268ef6480a6486a00ffc9e60c17834a9e48437e3a85e0df2ed97d69ed0851 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,529,567.16775 | [
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[
7.2e-7,
1.4e-7,
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[
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[
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[
7.4e-7,
0,
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[
7.2e-7,
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0.0... | [
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3e-8,
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[
6e-8,
3e-8,
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] | false | null | null | null | null | -85.41746 | 0.149642 | 0.029322 | null | CO_1452472cb16829ccb6bc09172 | 1452472cb16829ccb6bc0917276ec333bb20b4cc28f3d9b2fa96185327de2787e163e1e9b9a8ebaaabf693763b8aa3a6e55c9a6382ca7d3e5e6f30122b3e0b79 | 85a6d1c10a780fe80edb97544829fe66a2f26b4506733c2a77232a6d220221b8f0a0cadb0ee8a47855924b6b2b0b8e2a3d728b2c324ca51c81700eda488bff75 | [
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0
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[
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9.22354885
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] | [
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[
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[
-1.36554445,
2.36519236,
6.92923301
],
[
-1.36554445,
2... | [
true,
true,
true
] | HoSn6V6 | HoSn6V6 | A6B6C | [
"Ho",
"Sn",
"V"
] | [
0.07692307692307693,
0.46153846153846156,
0.46153846153846156
] | [
67,
23,
23,
23,
23,
23,
23,
50,
50,
50,
50,
50,
50
] | 13 | 3 | 3 | [
1,
1,
1
] | [
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PO_c1cc35f16c6d58c80141e6f3d | c1cc35f16c6d58c80141e6f3d569b55b3797308fbf6615657656d785c1636a86c90b3cff86e421df7193bd46923cd7c8baaecd79db7ff979fc3f87e1fd24393a | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,188,929.351704 | [
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[
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],
[
0.16344269,
-... | [
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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 | -79.613678 | 0.163482 | 0.043513 | null | CO_005d3287ac91f925644c02c1f | 005d3287ac91f925644c02c1f1b34973312f610657cbbe69147abb9f28a1d9a88b9e099caba36585b68fff0f26ecb2501734a182896c0ddbc4a642267426d78a | 3e2484192e47586a259dd85e5b55bd649ef95fccf9aac8b3958e02270e4755a25e1beb34c231b53adda19209ad5c6efd2bd96541fd29b070d7fc3253fe5abbfe | [
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] | [
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0
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[
5.44782533,
5.44782534,
12.6763492
],
[
... | [
true,
true,
true
] | Ce6Mg23Pb | Ce6Mg23Pb | A23B6C | [
"Ce",
"Mg",
"Pb"
] | [
0.2,
0.7666666666666667,
0.03333333333333333
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58,
58,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
82
] | 30 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__2092"
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PO_b9689fa511a23f53370b29961 | b9689fa511a23f53370b299617fe8da3bc19254743ffedf3b2f193d769abaeb73e6c1e51cd80c2be469f5c3c1569ae2e05a1bb7c77860fdcada8ca87715265b5 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -3,178,731.937938 | [
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[
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[
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[
0,
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0
],
[
-0.00064833,
0,
0.00109819
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] | false | null | null | null | null | -193.52426 | 0.15252 | 0.072512 | null | CO_6b64ca3ffaec92f5e61c3cf45 | 6b64ca3ffaec92f5e61c3cf458a8d8f3b548689b7d8f4eb02340e66f51e00781ba171950c2e798afa700823039c6cee13105ec3ef3a16a1de844b2b5893a2cf1 | 11eb3eb8b43baed6c5bd164863da8447eb6d0a775522ce685ea4aa2073f877faebe090e04f8ccd46b0ce2e166508c3a331078c21bfd462cf4b8ff5bf28f72137 | [
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14.42044255
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] | [
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8.79626893,
11.84661889
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[
8.88337778,
5.86940828,
... | [
true,
true,
true
] | Ag4K12Se36 | AgK3Se9 | A9B3C | [
"Ag",
"K",
"Se"
] | [
0.07692307692307693,
0.23076923076923078,
0.6923076923076923
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19,
19,
19,
19,
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[
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true
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51,
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PO_8c693138e5f8e714c49f67f08 | 8c693138e5f8e714c49f67f085d0a206aef9a91e343f0a0ad8ee1e17d6cc4fbf17c38082b7aebf0a77c6488b3480e22c4c7441774557ca00607313188ed45f9a | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -319,976.017371 | [
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PO_b4533de9e45de57c8b0b1031e | b4533de9e45de57c8b0b1031efdb84e427585b4313ab358d3b8c3f26b93eda4a8772d79dfef599f7239c2c7666f54a7a9b2c9eea3ebfe790ba86f2e19909ecf7 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -103,548.42364 | [
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true,
true
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PO_25d9871713ec639b00cea72ea | 25d9871713ec639b00cea72eaad039ce26cbc690c8354addd0652df0d9d38d98f30c87651aff21ab962a9712a6b0c84a07be3f9739baa265533b13deb2d4831b | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -2,871,717.220995 | [
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[
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5.131... | [
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true
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[
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true,
true
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[
2.47565987,
7.42697961,
7.42697961
],
[
7.49169227,
0,
0
],
[
4.95131974,
2.54037254,
0
],
[
0,
0,
7.49169227
],
[
4.95131974,
0,
7.36226694
],
[
... | [
true,
true,
true
] | Cl6NbTl2 | Cl6NbTl2 | A6B2C | [
"Cl",
"Nb",
"Tl"
] | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
41,
81,
81,
17,
17,
17,
17,
17,
17
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__2230"
] | null | {"frame_id": 2230, "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 | ,Cl,Nb,Tl, |
PO_cc76846866a2c884b61ef200d | cc76846866a2c884b61ef200d4894eb99a4905b6af8bc6add8458598b1227bd18daa89c375eae75534e39ce63a19946558c0866b8f6a290a42a455b8ca9ff1f8 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -839,980.166742 | [
[
-0.0074195,
-0.03206697,
0.01983117
],
[
0.0074195,
0.03206694,
-0.01983118
],
[
0.0135322,
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[
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[
-0.00239641,
-0.00922531,
0.0068903
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[
0.00239642,
0.00922532,
... | [
[
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[
0.00039457,
-0.00076815,
0.00098338
],
[
-0.00033482,
0.00098338,
-0.00088521
]
] | false | null | null | null | null | -553.874844 | 0.156778 | 0.053803 | null | CO_58096940babcc59e09dfc2dfe | 58096940babcc59e09dfc2dfe21438c7ba2029722e216ddb71e90bddd1953a69b752b757f90a5c3708a02cd1c7f8f32b44ed788d5292ae3365ce5b10b948a7c0 | 8ab7a4d1f9601f4b401939fa37a207ba8c407f76315f8fd0d1776ef212d1b786acf848538a1208f37873df6de6b3a36ef9f4e775dcaab3a8bace8e84dfb47f78 | [
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[
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[
6.53138036,
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] | [
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[
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[
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[
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[
11.70332278,
8.42134699,
1.09743221
],
[
-4.89292704,
-0.65532284,... | [
true,
true,
true
] | Na38P50Si26 | Na19P25Si13 | A25B19C13 | [
"Na",
"P",
"Si"
] | [
0.3333333333333333,
0.43859649122807015,
0.22807017543859648
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11,
11,
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11,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 114 | 3 | 3 | [
1,
1,
1
] | [
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] | null | {"frame_id": 2236, "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 | ,Na,P,Si, |
PO_41bf5dc438740261f67bd2943 | 41bf5dc438740261f67bd29430d6d2cefc1e64df05559367caff030ad8e2d11a27935f96ad784fc9fd6a0ee3c682bec93904b250dfb5f2cc6b860819241bf656 | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,822,030.760407 | [
[
-0.00418097,
0.0047637,
3.6e-7
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[
0.00476003,
0.00417928,
3.8e-7
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[
0.00418456,
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5.7e-7
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[
-0.00475647,
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4.5e-7
],
[
0.00000192,
-0.00000143,
-0.00186034
],
[
0.00000171,
-0.00000126,
0.001861... | [
[
-0.00118432,
-0.00001969,
0
],
[
-0.00001969,
0.00015901,
0
],
[
0,
0,
-0.00027553
]
] | false | null | null | null | null | -394.433619 | 0.02045 | 0.010197 | null | CO_52a713a83d33b2de49fe98051 | 52a713a83d33b2de49fe98051cb8c5c86e32e90615677a1396653f02e837683c76c5e4ceeae395ec0b579d765206f1c9c6acc72a56a9f4ab63002d1c15c0932c | adbd46c3d029dc3ee9fa80f7667e4b1a91048bb37d6d426c5e0f763dc0b5348aba4dde3e6283fd6e10a41e0e5aec4722ab7170a1a8c65e33f90b1de905f0ab1f | [
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[
6.20368236,
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[
6.20368236,
6.20368236,
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] | [
[
2.75666397,
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[
2.61144218,
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9.09612045
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[
3.4470184,
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0
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9.79592255,
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[
0,
0,
13.64899589
],
[
0,
0,
4.54324502
],
[
0,
6.20368236,
... | [
true,
true,
true
] | F48In8K24 | F6InK3 | A6B3C | [
"F",
"In",
"K"
] | [
0.6,
0.1,
0.3
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
49,
49,
49,
49,
49,
49,
49,
49,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 80 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__2238"
] | null | {"frame_id": 2238, "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 | ,F,In,K, |
PO_9f10bda37e399323a58bf6d8f | 9f10bda37e399323a58bf6d8fb60f808f3a2e5f29a07f99b28e8e24a387d6169887ba984f8579845e961275ffff5e6c62e1973711567f4e149eaf43a4486e86b | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -7,126,139.193619 | [
[
-0.00434065,
0.0211484,
-0.0218216
],
[
-0.00434005,
-0.02114824,
0.02182124
],
[
0.004341,
0.02114841,
0.02182128
],
[
0.00434013,
-0.02114902,
-0.02182157
],
[
0.02809378,
0.0212394,
-0.01681702
],
[
0.02809431,
-0.02123929,... | [
[
0.00047191,
0,
0
],
[
0,
0.00109508,
0
],
[
0,
0,
0.00067264
]
] | false | null | null | null | null | -592.376055 | 0.1352 | 0.062697 | null | CO_efdadc1c2210f0302da181371 | efdadc1c2210f0302da181371ffa5e872999d4e88d36b3fe230167f15936a5e849deb826225862bacac6fed277e941ae53efe87587c2bbaeb705d464c91586fe | 949d902b0597db268c1ba581b14105ff860430b8f7382b19ee591761d5554f80cb433a942987cf1d88cbc2ab8f8d6a3be32b7ed253172658d4898dfb859acea6 | [
[
8.3499826,
0,
0
],
[
0,
15.5304703,
0
],
[
0,
0,
23.05939848
]
] | [
[
2.12918081,
8.66278782,
22.08728193
],
[
6.30417211,
14.63291764,
0.97211655
],
[
6.22080179,
0.89755267,
12.50181578
],
[
2.04581049,
6.86768249,
10.55758269
],
[
2.11157425,
12.97271193,
20.20999226
],
[
6.28656555,
10.32299... | [
true,
true,
true
] | S68Sb24Sr24 | S17Sb6Sr6 | A17B6C6 | [
"S",
"Sb",
"Sr"
] | [
0.5862068965517241,
0.20689655172413793,
0.20689655172413793
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
... | 116 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__2274"
] | null | {"frame_id": 2274, "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 | ,S,Sb,Sr, |
PO_608dcc49e5fb30498cc79f7a6 | 608dcc49e5fb30498cc79f7a6c43e33243cae273082d69adf66dd2b5813b0f0670473ec76a412519f60f683cf531b8864eababb1f04f3e5bbfc7757db78005cd | 2026-05-21T20:43:43 | DS_7q71mf99le0c_0 | 1 | FHI-aims v250806 | DFT-r2SCAN | -1,087,513.64803 | [
[
0.00076131,
0.0011512,
-0.09155637
],
[
-0.00084921,
-0.00120181,
0.1706488
],
[
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0.00426502
],
[
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0.10719408,
0.00495286
],
[
0.00002643,
-0.04698867,
-0.04407736
],
[
0.00036797,
0.048119... | [
[
0.00185736,
-0.00006055,
0.00001737
],
[
-0.00006055,
-0.00554162,
-0.00001035
],
[
0.00001737,
-0.00001035,
-0.00192376
]
] | false | null | null | null | null | -25.922607 | 0.170655 | 0.101279 | null | CO_a76b1627c088bbbb02bcec906 | a76b1627c088bbbb02bcec90697fb1ebfbef59b2c612920540d8f194ef63ec9106c2951ac295852c3b380d245a38e5766b4e275e614f92127bee5cd81a45a345 | edf728eeba5b7ed2158ac0f6a17b05c22ba36e18188cf829416d86eb2baf2a3df7531421530107eb041a23fca4d85bc302ee9fc76a59c88a3a076b09fab1ab5d | [
[
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4.19932138
],
[
2.47204273,
-3.76142507,
4.19932138
],
[
2.47204273,
3.76142507,
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] | [
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[
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],
[
2.47204273,
1.54276232,
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2.47204273,
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1.6520332
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[
2.47204273,
2.1745994,
7.27115737
],
[
2.47204273,
5.34825074,
7.27115737
]
] | [
true,
true,
true
] | Ag2In2La2 | AgInLa | ABC | [
"Ag",
"In",
"La"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
57,
57,
49,
49,
47,
47
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test__mc3d_ext__2298"
] | null | {"frame_id": 2298, "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,In,La, |
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