property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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[
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true,
true,
true
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"Al",
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0.75
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] | 16 | 2 | 3 | [
1,
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1
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"FeAl-mMTP-Verification__106"
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PO_790b5f2aba812425d22ec4ff1 | 790b5f2aba812425d22ec4ff1502282db3e4f55663b140a2e3cb85f66bbb7072df92a6152320c135e2619156cd79dd51ed4a051967886d4da17b1a60f996e6d9 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -40,866.829232 | [
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[
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true,
true
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0.75
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13,
13,
26,
26,
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26,
26,
26,
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26,
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] | 16 | 2 | 3 | [
1,
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"FeAl-mMTP-Verification__107"
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PO_28be1200259dec98d150adffb | 28be1200259dec98d150adffbbed17cb7d1d8150e6366ba009a09987aa97c805b57b10bc01e2b9567855670a14860b5763f55d6f4677de0e352a5626001369e2 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.303439 | [
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[
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true,
true
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13,
13,
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13,
26,
26,
26,
26,
26,
26,
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26,
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26,
26
] | 16 | 2 | 3 | [
1,
1,
1
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"FeAl-mMTP-Verification__108"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_6a60d5a44bfe7a03c8d92af82 | 6a60d5a44bfe7a03c8d92af822f283bb823226684ecfa74d23421f962a4b0062ff993e4f876539f7b398ed42ab4d96169e704cb725dacf36dae81cde8ba3a6d8 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.286024 | [
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[
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true,
true
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13,
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26,
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26,
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26,
26
] | 16 | 2 | 3 | [
1,
1,
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] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_0f3e8759fd4e573d2d18269e7 | 0f3e8759fd4e573d2d18269e77c612457fb5d7f94474a442691ceb3cf1046af1339b144b478df40c967c49a39cb2beaef8dea25c3bc28a573aea54811711826b | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.078128 | [
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[
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true,
true
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13,
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13,
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26,
26,
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26,
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26,
26
] | 16 | 2 | 3 | [
1,
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] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_16b679c4414428be2b01e7e6d | 16b679c4414428be2b01e7e6d9bf3783b89c1abd172d3edc4341a744c34957df566eeb5f2aa37db294286e69d094b9cdbd1b479cf842e3999be432d6d57ab297 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.34344 | [
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[
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[
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PO_6ba09f88d2b911554593e37ec | 6ba09f88d2b911554593e37ec27eaabd52a72d70f0b91c25fda1c116576108f422d81ffb3c64beec0f05d2a65218d5911b7dc76e12147469550b43f35606e1b5 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.298269 | [
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[
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[
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true
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PO_0eec7395f63f78929d4345c5d | 0eec7395f63f78929d4345c5dfb745acfb4c86fcb29d295f73c53dfe455a168611184686e098eadb20aa16a29ea29f2722b894150349c298f5690bc05e13ef15 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.134728 | [
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[
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[
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PO_da401aa16b2f7c92047cfe565 | da401aa16b2f7c92047cfe56551b0fb02e72bb9f8747929e89718531ea01a4cb9e7b47d6787d17517f199a1baae2cc71424857756692b8d0b63468c78ab6f7f6 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -37,538.000576 | [
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[
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[
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PO_133b268c35eba2cdae8bafef7 | 133b268c35eba2cdae8bafef7cadc3bf29449e53587c69687b6f6c8b021c30175d015e5340cc26eb6a3a16b8faff3a15a17b9854d412e136e946252980e42fe6 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,209.978466 | [
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PO_a7e177c48372ff861f0fe711a | a7e177c48372ff861f0fe711aa390a2e31aa8a5ef891ea0670c2ad4a5108810dd2349c5adb7a4b3342a01d0a004a0fe0ba393723af962b485ba47051c64185da | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,209.968126 | [
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[
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[
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PO_9dcb755b4b43dedbca2da5d71 | 9dcb755b4b43dedbca2da5d712fd8b51c62ebe0e775a5eb14836b9647ca2e47cbb5c9f961783532a641667921ca69c51c3e110aad50407beb90505b0ecce7a8e | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,209.967309 | [
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PO_8c790602e0440632dc8f1b536 | 8c790602e0440632dc8f1b536403673562e3b6fe60dd695a39317b24f44cccf8cd58abc432be9cea6a392fa44f4cbb0268c56a01311835b42d38af0f436202d9 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,209.735196 | [
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[
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PO_6d0233d1bfeb54644c6f09b9f | 6d0233d1bfeb54644c6f09b9fe4f56b5a17174dacb84f85a12f484f1c806ae83e1cafe943de3bd8de06688770ab52210b0d580b9844c948ba9080139c0456063 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -30,881.654854 | [
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[
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1,
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[
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[
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PO_aac72f526bf604378fbc84a79 | aac72f526bf604378fbc84a798d460d8773fac780e0e68d6906f2e2317522e5d9ad350ceb923c3d9ee1dc2af6f321ff92ebe392e75071ed9b9833933fe84f407 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -30,881.501382 | [
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[
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[
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PO_a757010725949ed8f4a3b1b71 | a757010725949ed8f4a3b1b7162d0e5fd57c4b65955f2a9785a3242438f5ea44b77945de7423b96554e436da0747ae8ee6123464d673e33621c0e945b87ca985 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -30,881.706011 | [
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[
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true
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0.5
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13,
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1
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PO_410d1a1d364174f393afe08d7 | 410d1a1d364174f393afe08d795d18f2f27882576c1ff8b4b617c19c89cf9743ccbdb83de357e7f4dedde8f112506661b92d9f13f5915ee51439afd15d7a3937 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.218587 | [
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[
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0.5
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13,
13,
13,
13,
13,
13,
13,
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26,
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26,
26
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1
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PO_554493155ed469a2e3f2fe383 | 554493155ed469a2e3f2fe3833b063285f69784b486a780b99b12852a340ad22e585edc7c983bbf7a6c74e483bcba15ad91e6985abc115e6cd4d52cdc9a1ef8c | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.441448 | [
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[
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13,
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13,
13,
13,
13,
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26,
26
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1
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PO_755b9ee8c735b490a9f9add0f | 755b9ee8c735b490a9f9add0f25c1b2b6bb7b112bc09960074226703b5e36f7679745c4ed7cdd4ecff08a8c70c13d3b7adf3b6a31669520135e2b5da631e013f | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.416141 | [
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[
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13,
13,
13,
13,
13,
13,
13,
26,
26,
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26,
26
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1
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PO_5efae90ba284d3f189c7f3538 | 5efae90ba284d3f189c7f353805d382d26467c3d7866f5b8bd06197f37124de8a1c542c22ab6e10956d3c137ced10adfbe99d34cacc06db2bfb7f1ca0440274c | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.215049 | [
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[
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13,
13,
13,
13,
13,
13,
13,
26,
26,
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26,
26,
26,
26,
26
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1
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PO_be424981a08df91dea4fcaa3a | be424981a08df91dea4fcaa3a483972eadc8b6c8c3dc22b6388cb07727c74d209880444b7f4f332539d3017fd58d07b8724f07142ec5f228b124d926d96c4d82 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.402264 | [
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[
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[
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true
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0.5
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13,
13,
13,
13,
13,
13,
13,
26,
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26,
26,
26,
26
] | 16 | 2 | 3 | [
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1
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PO_d8871f0f11ea52973c75b154e | d8871f0f11ea52973c75b154eb7b9c5b47bf5f57d6e500a3835e745fa81fcaa021ae161ff52b4a8eb3992b361deb416f23fcd8ede1b1347e8c74e6d1c86ea106 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.388114 | [
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[
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[
2.883... | [
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true,
true
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0.5,
0.5
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13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
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1
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PO_75cc972774143e208950bb1ff | 75cc972774143e208950bb1ff07ce7c3746995ef95e1e9a6f75f391a3597d208b7a70e4ec04705b2ba41923df63794eb9dafdcf857475f66ca6f8d5b14454f83 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,553.194913 | [
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[
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PO_976ace667a356003eef3bdca1 | 976ace667a356003eef3bdca1cb7ccfb366a490f1261200f02c0c6fce20a996f98c8b3853bb48beeeb97165186373a5affe40f292570ca6d2d991f733e0e9869 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.219093 | [
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13,
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13,
13,
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26
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PO_ddadca29ceccd87635a3f943c | ddadca29ceccd87635a3f943c141571fa94cb09b61f8462dbf8d96b46d7a1da76e9e30f76d69d2d12b8cde35df9c6aaf7c1b6385eebbe74fafc5ad8156867619 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.207665 | [
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[
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13,
13,
13,
13,
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26,
26
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PO_238e6fd05d72104ae502c4036 | 238e6fd05d72104ae502c403627f62eae854165d441e1cc4f38a97f9b03c7d449d8aa736a842a83bb6442fa76420fd41103525ccf269d98221e62890050bd91f | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.026981 | [
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[
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true
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0.5
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13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
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1,
1,
1
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PO_fc4cfc0aa069899c29dde414f | fc4cfc0aa069899c29dde414f14140c644ee256d17c929a5a84597ffbf2b30b93d81e5cb8d99839547dcd8a1bc12c959bee268428c418598ba9c379ac2456ca0 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.257461 | [
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[
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[
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[
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true,
true
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0.5
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13,
13,
13,
13,
13,
13,
13,
26,
26,
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26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
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1,
1
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PO_355d3026fb313bdcc8489522f | 355d3026fb313bdcc8489522f58612466d17785c91194c6d76dce74a38c9dae1b88d19ee98e654bf7249368f7f0d1810aebb6f258be560325c3e7955afee1e41 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.216916 | [
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[
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[
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[
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true,
true,
true
] | Al8Fe8 | AlFe | AB | [
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0.5,
0.5
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13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
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PO_4cda324c87c3d88dbb16a9c7f | 4cda324c87c3d88dbb16a9c7f6279cc348cf5167d52ebe6b6031e712dc89fd72e63b1dff5daee8b48f3206d3628816e671f9fff2b4cf9e377049046b555f159f | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.019906 | [
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[
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[
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true,
true
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0.5
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13,
13,
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PO_17e80977772ec035a02da2bfb | 17e80977772ec035a02da2bfba8979b06769c340736af41ce4e2963f3a3bbe3fa48724579ed15df08b9dd29335102f083c618edda6e02b3d0871b975a3bc4083 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.226712 | [
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PO_4b554a57953bd856664d07111 | 4b554a57953bd856664d07111b21fa26c070aad91557a2d74d7485f48e46a152f7435487b26e36837ce6d224feb9c751e1b8b91457bc4fce6f90f7597573e913 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,551.188072 | [
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0.5
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PO_ff25c3d24688a7af1a64994c8 | ff25c3d24688a7af1a64994c88216ce66c0c7cbe44b435e54d06e7256ac31eaabbeb7fc1c3d615f5e26e745bad31fc3fa390996d7783b8f52a2060e865c5d9eb | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -27,550.968748 | [
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PO_47480469d04782b207773aa49 | 47480469d04782b207773aa498fe01bb44c910f442e8f83f8b0e4c0911ee779e4e6141c0a165330b783408fcc7b3541c0b711bda9eee518d587c81cfc560bdc5 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -915.058087 | [
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],
[
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],
[
2.844742,
2.844742,
2.844742
],
[
0,
2.844742,
2.844742
],
... | [
true,
true,
true
] | AlFe15 | AlFe15 | A15B | [
"Al",
"Fe"
] | [
0.0625,
0.9375
] | [
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-Verification__195"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_3ec743c70c2dffefc531f3c61 | 3ec743c70c2dffefc531f3c6198ac91bed389cdaee50c7d4fec1206748728d43488df4e34108d4c1153a08413d5bc441207108454a8f9aed5ed4b5a0e2728772 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,521.945815 | [
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0.122235
],
[
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],
[
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[
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[
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[
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0.00018449846498196562,
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]
] | false | null | null | null | null | null | 0.215972 | 0.196858 | null | CO_08545d31c043f18f6be6c9760 | 08545d31c043f18f6be6c97601d3288120d84d770bda37b6e822f8dd63b75ba0b9a4cca65847daaf826d6cfe0f08b4521e3dd36a600060a8d567f328fb722035 | c70e8f2ef70b41166729db13827a3b73b241099048ae6859bb08328ef85eb19223d5fc562ea63c78b60e81cb528a9ba1060c1435f76168bb6e9eaee6a97e0e82 | [
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[
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[
2.783... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-Verification__196"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e6b81adcd9fdf095d8e1a17dd | e6b81adcd9fdf095d8e1a17dd865d55f7449115ddd190b550d8a42aa67f09bb790b58b6c1c45b67826d9743005b61b788ddd49e378144c91598820546b77db3d | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,522.019286 | [
[
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[
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[
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[
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[
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[
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],
[
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[
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0.15699235148825022
]
] | false | null | null | null | null | null | 0.231413 | 0.201524 | null | CO_08545d31c043f18f6be6c9760 | 08545d31c043f18f6be6c97601d3288120d84d770bda37b6e822f8dd63b75ba0b9a4cca65847daaf826d6cfe0f08b4521e3dd36a600060a8d567f328fb722035 | c70e8f2ef70b41166729db13827a3b73b241099048ae6859bb08328ef85eb19223d5fc562ea63c78b60e81cb528a9ba1060c1435f76168bb6e9eaee6a97e0e82 | [
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[
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] | [
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[
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],
[
2.783... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-Verification__197"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_04c65fbeba985b05734904107 | 04c65fbeba985b0573490410715675c7d3a84131b54d0dad58470ef2801c2d66264467e1f1a6d6816c0fc085712b44ffd3265cf85b38c378cb9550c0822b40fb | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,521.903365 | [
[
0.160499,
0.139025,
0.103103
],
[
-0.100796,
-0.054917,
-0.110612
],
[
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0.148911,
0.109323
],
[
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0.113388
],
[
0.17656,
-0.137987,
0.125684
],
[
0.158155,
0.150043,
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],
[
-0.... | [
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0.1623797800202499,
0.0009152870174086085,
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],
[
0.0009152870174086085,
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0.0005920479310587438
],
[
-0.00020126352365064875,
0.0005920479310587438,
0.16248261833355138
]
] | false | null | null | null | null | null | 0.257758 | 0.205774 | null | CO_08545d31c043f18f6be6c9760 | 08545d31c043f18f6be6c97601d3288120d84d770bda37b6e822f8dd63b75ba0b9a4cca65847daaf826d6cfe0f08b4521e3dd36a600060a8d567f328fb722035 | c70e8f2ef70b41166729db13827a3b73b241099048ae6859bb08328ef85eb19223d5fc562ea63c78b60e81cb528a9ba1060c1435f76168bb6e9eaee6a97e0e82 | [
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],
[
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[
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[
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[
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],
[
-0.016585,
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],
[
2.783... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-Verification__198"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e59189399166a32fb9d5907ab | e59189399166a32fb9d5907ab5fc1101fed35d6095a01afc188bf9ce48d07c4f386d97eb0a31a05ab84225a2e619adcd868f8890ba4190340d439732dd994b2e | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -47,521.638598 | [
[
0.120668,
0.025325,
0.148821
],
[
-0.074175,
-0.163392,
-0.13356
],
[
-0.152978,
0.067616,
0.170546
],
[
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0.13425
],
[
0.157405,
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0.146164
],
[
0.143123,
0.040409,
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],
[
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[
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[
0.001114456387647573,
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0.17388220158693193
]
] | false | null | null | null | null | null | 0.281503 | 0.236472 | null | CO_08545d31c043f18f6be6c9760 | 08545d31c043f18f6be6c97601d3288120d84d770bda37b6e822f8dd63b75ba0b9a4cca65847daaf826d6cfe0f08b4521e3dd36a600060a8d567f328fb722035 | c70e8f2ef70b41166729db13827a3b73b241099048ae6859bb08328ef85eb19223d5fc562ea63c78b60e81cb528a9ba1060c1435f76168bb6e9eaee6a97e0e82 | [
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[
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],
[
-0.016585,
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2.77676
],
[
2.783... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-Verification__199"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
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