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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_52a9abe94fe917f4e49aa63ac | 52a9abe94fe917f4e49aa63ac87c91d7122eb4f3133c2f6c0308c107b3820505ced4078b2988f85d4fed4ef934a7f222c8848ceac58ea76ee89bcd6364135d5a | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.079634 | [
[
-5.103298334959462e-7,
-7.818837024882385e-7,
-0.02010491049267769
],
[
0.000002071065090500654,
-6.926080572649852e-7,
0.02010480573251958
],
[
-7.849050709653611e-7,
8.388989974848394e-7,
0.0168885658298664
],
[
7.461359964152762e-7,
8.191933011524791e-7,
... | [
[
-0.00018881239399322287,
-1.7793786760363654e-9,
-2.7918517971162326e-10
],
[
-1.7793786760363654e-9,
-0.00018880220697172967,
1.2170408748078688e-10
],
[
-2.7918517971162326e-10,
1.2170408748078688e-10,
-0.00027531185436846
]
] | false | null | null | null | null | null | 0.031142 | 0.01131 | null | CO_f97ad642b88fbd661a16e0904 | f97ad642b88fbd661a16e09046224487dbdb26c1f5f0ca648f63f86141403d5c72496111aa8b8cb134d6fe476f31f2fc0d6f2d4d9565fdd7e22b34e6860e9160 | 20518b34ab2bea1d263d6373b6b402bfb6159999f30c2b4992709992b5b9d5a4dd87f62b609730228eea1c2b15f0e200b8556a6ae12bff601e4810d93f87b045 | [
[
12.6237959577997,
0,
0
],
[
0,
12.6237959577997,
0
],
[
0,
0,
12.5060073521768
]
] | [
[
0,
0,
12.4935481215794
],
[
0,
0,
6.26546290668584
],
[
0,
6.31189797889985,
0.01734392135822121
],
[
0,
6.31189797889985,
6.23565975473018
],
[
6.31189797889985,
0,
12.4567472920806
],
[
6.31189797889985,
0,
6.30226373618... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__0"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_aafb8eee8f714f32031cb048e | aafb8eee8f714f32031cb048e846fd55c0a72bdee295c84b0a1651a0002d4ac61d0043e381473e3bcdd7c301b779a0f9c2653f3f766c8fec4a236dcf5fac5c77 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.072546 | [
[
0.01167327940855966,
0.01862445775875592,
-0.02816921389818474
],
[
-0.006512555880496558,
0.03936548565207971,
0.05276526954914745
],
[
0.01958116648426669,
-0.01186798536290723,
0.06902672937369791
],
[
0.01519749756828771,
-0.07203348063756683,
0.0079... | [
[
-0.0003929120627405051,
-0.000054079101719703565,
-0.000029514197543321032
],
[
-0.000054079101719703565,
-0.0002466545067142862,
0.00002591111204044528
],
[
-0.000029514197543321032,
0.00002591111204044528,
-0.00029309437471099756
]
] | false | null | null | null | null | null | 0.121255 | 0.037661 | null | CO_81b68b98208a9d8636609381c | 81b68b98208a9d8636609381ce69d8e3af96ecc3ddbc334b420be57429225054f5bb8a1820efc91ee888212a8ef2115be06e4d3b4cd162d6f22e02463e116b2a | 93727ffb362b811459a434e73c6886819ab2b1c6a7075aa6a41eb70e52d3202159ed7f701339bd74c938d829d0cbb8eda53c4bcba071a49cf00e257fe1c7be72 | [
[
12.6367763537329,
0.02490473059666684,
0.009832562683796734
],
[
1.268076576030597e-15,
12.624293166633,
-0.01484489232340553
],
[
1.8955267464751e-14,
-1.311332627742278e-13,
12.5062018514827
]
] | [
[
12.6310013430114,
12.6433758640062,
12.4969502673171
],
[
12.6348864043374,
12.6327323315678,
6.26118721652485
],
[
12.6320208869863,
6.33788741377849,
0.005363396706743405
],
[
12.6281394897209,
6.34372678044204,
6.23413745740264
],
[
6.32165743... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__1"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_31752722830e2182d85d2c22e | 31752722830e2182d85d2c22e758af77004f2da835629977376df75a85e86fecac950bc29e8ec37b6a9db005cb2d86476f64280f2d3d264dc25bb243b453f66a | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.067637 | [
[
0.00692933814717012,
0.0271832092636294,
-0.02509094310454416
],
[
-0.01876001248379293,
0.06183099637022581,
0.04784399749164286
],
[
0.02631921452775086,
-0.006290386291444169,
0.0808089840794067
],
[
0.01671609997713166,
-0.111452117274531,
0.01278283... | [
[
-0.00040593430116310313,
-0.00005187143276467756,
-0.0000244223208676044
],
[
-0.00005187143276467756,
-0.0002721746670135215,
0.000025655328562922387
],
[
-0.0000244223208676044,
0.000025655328562922387,
-0.0002633845824844132
]
] | false | null | null | null | null | null | 0.142891 | 0.046042 | null | CO_19214300c11fc9cae36910fe8 | 19214300c11fc9cae36910fe86547386870cc2d00a28378de1ed15e8465ed30bc97d6d596b15476bedd58e72b7574009fdffe8dfadd5744d3bf7a594fc0a26bf | 7aeb34f288a45ee29924da0878be88b685908732aabf466df0f3401efe705f417400aeb708da732e3373e088015789d494c012c3bee4afeb9af89edb15a13e5a | [
[
12.6390788169433,
0.02923972904307909,
0.0126096510219649
],
[
1.356646622507888e-15,
12.6242947284354,
-0.01936163805090578
],
[
1.86805221044768e-14,
-1.312668018900863e-13,
12.5058219455053
]
] | [
[
12.6331470663385,
12.6457156953083,
12.4963083409182
],
[
12.6379665505666,
12.6319244629107,
6.26228505500051
],
[
12.6332368865082,
6.34110563111633,
12.5081973709033
],
[
12.6289854254403,
6.3535283264172,
6.23266485017198
],
[
6.3202338138611... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__2"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_867de6b938dcd4010eaa5e8fc | 867de6b938dcd4010eaa5e8fc2b93af75d8eb225a9b12c4d1647f8e5159d18a16443cb133884eeb47538f44b17eb6e939546b7f27abd18169ce93efcff067a32 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.064664 | [
[
0.004380928252665831,
0.0283021552355142,
-0.02214417880505566
],
[
-0.02574445492806802,
0.0791645321470233,
0.03562849843861595
],
[
0.02976156789479593,
-0.004503051841951606,
0.08435836793951207
],
[
0.01631768087216633,
-0.130213211545507,
0.0168718... | [
[
-0.000384017549267826,
-0.00005206622477171256,
-0.000020960362261698326
],
[
-0.00005206622477171256,
-0.00022085464092029962,
0.00003794482724235937
],
[
-0.000020960362261698326,
0.00003794482724235937,
-0.00024903348585724605
]
] | false | null | null | null | null | null | 0.156724 | 0.050981 | null | CO_d2bcc45a097e9f46d34da834d | d2bcc45a097e9f46d34da834d7c9c0c2d6146bec8cdfdfe8c09a941d109763b553df62c978897c0532de2ff46b6789a738bd887c01e7b1cbab5d8468996514de | 7d54de0e9a1773e67a279db8f70e9e8c65d6c9767fb6407f90c5466a2c342f817fc69ba0ecec6c5a0893306b78f557d517e2bc71907255c10f085560e4c5ca2f | [
[
12.6401557338449,
0.03114421150038992,
0.01366324790370033
],
[
1.154080723873504e-15,
12.624014285084,
-0.02176875606621412
],
[
1.867985124410446e-14,
-1.311251560889987e-13,
12.5053728327706
]
] | [
[
12.6340541006526,
12.6460712854983,
12.4947702438747
],
[
12.63980836662,
12.6311387141154,
6.26230632089191
],
[
12.6332191041286,
6.34228246728531,
12.5060571140908
],
[
12.6294355584655,
6.35923077239652,
6.23190605239721
],
[
6.31970437901762... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__3"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_740dfbf23f5d05457e9131484 | 740dfbf23f5d05457e91314842737d040ce2794f1873cac292262ecfef5f751c6a8aca3c5b9237d1cfcab5e2f069a94b53ca07ef70e86064fc4c408a6d7f4552 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.060968 | [
[
-0.002368929683530129,
0.02928381862859084,
-0.01793807491482875
],
[
-0.03217868936961085,
0.09517616079251984,
0.03013294393964804
],
[
0.03190879368962285,
-0.005116438028881558,
0.08962412485848263
],
[
0.01479887852714518,
-0.160163693736333,
0.0233... | [
[
-0.0003753753495688289,
-0.00005353437611282302,
-0.00002711878760549374
],
[
-0.00005353437611282302,
-0.0002025797128343436,
0.00004469571451391854
],
[
-0.00002711878760549374,
0.00004469571451391854,
-0.00023259847561531215
]
] | false | null | null | null | null | null | 0.163526 | 0.057255 | null | CO_feec5b42b6904950a45f2e7bd | feec5b42b6904950a45f2e7bdd043434563f01f07dc1c6970472c0fb033b03196f05ccf951248442d145e50ea00fd057b64408b4cf869f9e2975136985017ff3 | 0f8da53fe843c0e6782567d4ba55689875a716d5576385740459b7af93b3993422b8fcbd128605a14c4fc5eb0c3c12b58e36357becf354c8d4bb709a07bb8924 | [
[
12.6410103616958,
0.03299315545122323,
0.01475727527883671
],
[
4.472671134317291e-15,
12.6237911374339,
-0.0238022526619903
],
[
1.867885937359779e-14,
-1.30022822377046e-13,
12.5047088172854
]
] | [
[
12.6357813437708,
12.6463134181852,
12.4933990459367
],
[
0.0007666342338700422,
12.5964122344475,
6.24812771913574
],
[
12.6334642271524,
6.34356399129863,
12.5042114239288
],
[
12.6302505015439,
6.36627845681678,
6.23128839495942
],
[
6.3186631... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__4"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_591b1a81b9bdfaea484754954 | 591b1a81b9bdfaea48475495428fd597bf5c5c0289f9480c9ddb2777aec9e0b476724acc1e55b98a8316b4496173c20c10b33657038a04c4f20ba5356f932306 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.056709 | [
[
-0.01002817981371486,
0.03133897722948883,
-0.01638853061747021
],
[
-0.03879290933437873,
0.116504663973614,
0.02549174768358648
],
[
0.03564050583538751,
-0.006675859624260578,
0.09645865849780244
],
[
0.01317444980771671,
-0.198156364902008,
0.0284880... | [
[
-0.0003862508374345766,
-0.00005703727697300456,
-0.000029570851366194597
],
[
-0.00005703727697300456,
-0.00018374041537172765,
0.00005341285746515269
],
[
-0.000029570851366194597,
0.00005341285746515269,
-0.0002249962056650933
]
] | false | null | null | null | null | null | 0.200627 | 0.06249 | null | CO_37091bc52827139a8a0720aaf | 37091bc52827139a8a0720aaf2fee397d271bcb0612e143fec1cb68ad8f40f8a3644160d9eaf6fa82adcb7b2797852854ceda5d47f275ed55bac57fb0516dd47 | d55dfb3a85c11b423fe3c96d88779ce62f2e0b77b24e5eccfe8381ddc52c8e4b36c95e233d12934b9f437c697458fd6d1814d65f472287d267b568ecbfc07d26 | [
[
12.6418559631463,
0.03496207750147034,
0.01590104473856296
],
[
6.043210916699729e-15,
12.6235663002484,
-0.02595281731373987
],
[
1.89521280209743e-14,
-1.283726926930069e-13,
12.5040867652101
]
] | [
[
12.6377334407076,
12.6471085796938,
12.4919324855862
],
[
0.0018909376038277,
12.5923569019975,
6.24739653279934
],
[
12.6336417663305,
6.34560242202791,
12.5020553587744
],
[
12.6313392738256,
6.37353688653151,
6.23099511997355
],
[
6.3170765092... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__5"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_cb3eac62d17a9ab73e05aee48 | cb3eac62d17a9ab73e05aee4820710d74ce7f32f20af2a03e82bfaec159b8713fe267cfc2a52c36024ffb237767853b4dc5e3304b23d15d951a64df7ee98e45b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.052265 | [
[
-0.01744962676582478,
0.03252565306823663,
-0.01228070587025048
],
[
-0.04918983233527385,
0.133789391730584,
0.01300089778752536
],
[
0.03845559268307401,
-0.006463810766219068,
0.106404058032695
],
[
0.01330738841417625,
-0.223465012843424,
0.036181770... | [
[
-0.0003741171243250562,
-0.000057262089698422675,
-0.000029494017040299797
],
[
-0.000057262089698422675,
-0.0001660233602335742,
0.00005767883158563759
],
[
-0.000029494017040299797,
0.00005767883158563759,
-0.0002295396874954993
]
] | false | null | null | null | null | null | 0.226766 | 0.067409 | null | CO_4c50710abe243fe61608b439e | 4c50710abe243fe61608b439eef22a2127a30346680cf43136e8630c8bf8b195a527fc9335cccd9b8e3ee6e922bd4526c4f289f58de0a3b7b4db3f55cc409edb | 9685efe5d2f6bc9a1ed970c5e01e0df8b7291408a99e88d9ae6c76fa76f20c9e7ef9ce3f56b4e01b617cfe78fca1af05c7afc48e1b622738f5f48e33f81dafcb | [
[
12.6425091177823,
0.03686861444524694,
0.01695977969636689
],
[
7.854136414875075e-15,
12.6232307374088,
-0.02881582251765066
],
[
1.949996020913908e-14,
-1.272719809891712e-13,
12.5037019284665
]
] | [
[
12.6395080787406,
12.6476440623485,
12.4897922141649
],
[
0.002731767642409735,
12.588802515976,
6.2462468274559
],
[
12.6328093086242,
6.34713073975037,
12.4995662597518
],
[
12.6314328484257,
6.38020348491255,
6.23005640344804
],
[
6.3155185326... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__6"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_601d25859617e6c7c6a3af442 | 601d25859617e6c7c6a3af442943660979ec7920a6bbcfbbcc4245ee0cd6d0abe8d9bd8b24692c9ff79fea853a57d88f251bdf82f5578f84fa9988595ebe1b3d | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.047546 | [
[
-0.02419309886188168,
0.03344749566834441,
-0.008066024510237092
],
[
-0.05938319631985901,
0.147492299686564,
0.00130114898689335
],
[
0.03720008013670794,
-0.01032010524988263,
0.112617900633239
],
[
0.009969699267918566,
-0.252278155209293,
0.03901972... | [
[
-0.00038375853578687363,
-0.000040742443072759814,
-0.00003383436448869697
],
[
-0.000040742443072759814,
-0.00013195120536277894,
0.00005592352654695253
],
[
-0.00003383436448869697,
0.00005592352654695253,
-0.00022051849785719894
]
] | false | null | null | null | null | null | 0.255473 | 0.073038 | null | CO_b1636f6ec6812ac82ee770656 | b1636f6ec6812ac82ee7706565bce6332778383b13e963c8c05bbed83471051469ba160f42b68d8dc23ee5169e4e237b78fd5c3e844898eb9e49be5404ec8979 | 37bb80ed560a92524bf3aee780ab96de546f5b9de677047044894ae78220ff239af8f1547aee337778639bc611c282c835dc29e2c35a658372766e3a4ce55e03 | [
[
12.643533313968,
0.03850115725281123,
0.01752847745872016
],
[
1.01146574557732e-14,
12.6228055609412,
-0.03207816746549315
],
[
1.977368191724564e-14,
-1.286369460194879e-13,
12.503385641682
]
] | [
[
12.6411600796613,
12.6476108683457,
12.4868671094527
],
[
0.004124165243793261,
12.5857193676937,
6.24486856588353
],
[
12.6328651166479,
6.34874533154767,
12.4966382898789
],
[
12.6325977445813,
6.38613471267242,
6.22804916998834
],
[
6.31384095... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__7"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_d34269cff2fe856213a363a11 | d34269cff2fe856213a363a11156b354b7559ed132a0041b1fd9f6023e9a2ec3b60070d48d0a13b3fb207d1d39a6918909fa0d46a3fe6826a7faff11efb885e4 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.042392 | [
[
-0.02959501314568846,
0.03440098705980639,
-0.00832664031451292
],
[
-0.06821711031382012,
0.166116101771211,
-0.0156027106191571
],
[
0.0358012924686928,
-0.01458095745604255,
0.119094301244041
],
[
0.005764305720983739,
-0.280931874306162,
0.0421761433... | [
[
-0.00039367309098154894,
-0.00004610151593300976,
-0.00003868864799655498
],
[
-0.00004610151593300976,
-0.00010321432684230565,
0.00005375911277218259
],
[
-0.00003868864799655498,
0.00005375911277218259,
-0.0002036943153297085
]
] | false | null | null | null | null | null | 0.284139 | 0.079558 | null | CO_f0ba3d340882e0d427ec456ea | f0ba3d340882e0d427ec456eae97e422d3233cabeaa6474ccdd383f9e32a1a2f751766a16b896c71696cf33db9a7885177dc56e7578a1d44adf1233c26ea33dd | 40ba7a673eab4cf80b476cf3a19ff0fbea3288b45a14858877372a923d886bf7083a6633cc7cd3fe9534a0fdf3cec3388d253ee6253a725422142067cae151f0 | [
[
12.6445240718141,
0.04011315405048628,
0.01767359530726337
],
[
7.72084281720191e-15,
12.6223232619294,
-0.03539323768614924
],
[
1.991038295780572e-14,
-1.324667768448744e-13,
12.5031234321715
]
] | [
[
12.6427658108184,
12.6473063475035,
12.4840527634611
],
[
0.005689778766755475,
12.5825874536471,
6.24402085336796
],
[
12.6335873545569,
6.35062591621118,
12.4932012283191
],
[
12.6342404312411,
6.3911912651345,
6.22620980857229
],
[
6.311931429... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__8"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_bb8869c30f98118782cb3d1d6 | bb8869c30f98118782cb3d1d6555f525d00bc060415d756f5966a75d3bd7d135a61ad4dcfa7f0261f9343867e137c19acf1a55b7ea88b961acc244e49503e61a | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.03654 | [
[
-0.03663371870728533,
0.03648782250282848,
-0.004213582225608104
],
[
-0.07754491258329353,
0.172425071752387,
-0.02963254950486159
],
[
0.03446566894207764,
-0.01739899541977448,
0.127997180671221
],
[
0.003944810551310417,
-0.301396240759024,
0.0480918... | [
[
-0.0003853395328501619,
-0.000038458903827142906,
-0.00004381370726392471
],
[
-0.000038458903827142906,
-0.00009131842056830931,
0.00005467367306143594
],
[
-0.00004381370726392471,
0.00005467367306143594,
-0.00018176693538172431
]
] | false | null | null | null | null | null | 0.305234 | 0.086284 | null | CO_e229c1a1b8ed73e8e13dc734d | e229c1a1b8ed73e8e13dc734d2aa921df1944fd99de90aa054b5bde794a397f480201574c72b706bcd5b4e52d1063c122f36e5afc330f358a776cd9daf527ee2 | 07c0d4cca3f2e60b88342cfc99a32a86430c38498e9ce119c9a03877090449137c67a7d22c18fd4c801b4cc8cb63ce6e222032ec8a1c3e71aa312b61e6e2656d | [
[
12.645348883843,
0.04111679468536598,
0.01760360200636784
],
[
6.814697872242928e-15,
12.6220786869772,
-0.03848655019337847
],
[
2.032098668543746e-14,
-1.341029814570336e-13,
12.5026462049746
]
] | [
[
12.644740625897,
12.6463615413242,
12.4803628557034
],
[
0.007616193678140123,
12.5800109591447,
6.24376441093696
],
[
12.634747900832,
6.35152791528801,
12.4900143863757
],
[
12.6356390965069,
6.39585410769667,
6.224091425439
],
[
6.309716177730... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__9"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_1979d6f016f8b8c8b9a86c191 | 1979d6f016f8b8c8b9a86c19187b352f4ae0f210d1c14e2896d5490105868bb0806a093438221731e119fcebcb4ffa062db20248c0b8b94c566811461e581b83 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.030349 | [
[
-0.04474740493069681,
0.03864090112025405,
-0.001129875438519667
],
[
-0.09040395296588764,
0.181320287795779,
-0.03843100101981468
],
[
0.03118909415711801,
-0.01920778181846601,
0.13674594492259
],
[
-0.001530331149177702,
-0.326215963619109,
0.0553247... | [
[
-0.00038245545048735366,
-0.00005117274178445239,
-0.00004686107342249399
],
[
-0.00005117274178445239,
-0.00005883028872524005,
0.000058324585830753245
],
[
-0.00004686107342249399,
0.000058324585830753245,
-0.00016194136140108693
]
] | false | null | null | null | null | null | 0.330878 | 0.093716 | null | CO_7fdd74b5de79bfc37ba941e81 | 7fdd74b5de79bfc37ba941e81a827b1b01566ebb312066013cce501581f89824bac0d8dd5cb947665a8e712a1770d7838102725514fcdf9e5715ac83d08d33f9 | e832f56b51993b9902c9fdf02db8e0c400a40674f813192aafc8ba88c4794695737245680b4e6cb3e67a33e153ca33f49fac02f8e40c0c67d0c7dfae5e2bf82a | [
[
12.6462241625824,
0.0416777385567645,
0.01791140640329837
],
[
6.360365882776119e-15,
12.6218142062991,
-0.04139112840063088
],
[
2.018341710790752e-14,
-1.330055091483585e-13,
12.5023740199895
]
] | [
[
0.0005266515510907651,
12.603379013342,
12.4599430150838
],
[
0.009737163235264855,
12.5776289212608,
6.24334347347812
],
[
12.6362947769492,
6.35210536087388,
12.4878603897461
],
[
12.63741166362,
6.39932974987742,
6.22200805706541
],
[
6.307236... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__10"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_fc47f7d73c88f9950973ff3d3 | fc47f7d73c88f9950973ff3d34028d2d80a62dec452cb09654ca1395f0df0a88f456d9268885fa583729986ac9caa7c80f31895d59bdf42d1c462d3fafd4388c | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.956414 | [
[
-0.175135945148721,
0.07591015346712336,
0.101188136729122
],
[
-0.233391989018403,
0.21917997683126,
-0.163645722694409
],
[
0.01058360245703015,
-0.004498531105860009,
0.177627489206357
],
[
0.02830285346938416,
-0.512891615314081,
0.113485387963444
... | [
[
-0.000360505663987133,
-0.00003733697126288781,
-0.00005873334479677757
],
[
-0.00003733697126288781,
0.00015177913914868555,
0.00015141134541983076
],
[
-0.00005873334479677757,
0.00015141134541983076,
0.00001530719478139466
]
] | false | null | null | null | null | null | 0.526059 | 0.160424 | null | CO_345da814f8fccbe3f599aa60e | 345da814f8fccbe3f599aa60e3ea66e6a4bfdeddb52f612d4d45ed1745cafb37d7ae789a79e827bdf16fbbb14e38e80840731fa6e345ce299887eedc71d4d3bd | f90a2cc2e63f52678a657273293576af5980d5dfc9965deec47d15487f3a4511cf6d2130ee2924275dfb8dbb32a3b2f5dd0cb09aa8569cc4485a2144264f8bcc | [
[
12.651567240067,
0.05000342482074793,
0.01227905524702029
],
[
4.110323892475794e-15,
12.6192884041913,
-0.080548275784398
],
[
2.113553773095697e-14,
-1.315834052536751e-13,
12.4976095450383
]
] | [
[
0.02035587543968174,
12.5830977218935,
12.4016783913616
],
[
0.03184089218144195,
12.5674174600395,
6.22469123152796
],
[
12.639121315465,
6.35165061592028,
12.4570343642546
],
[
12.6388138565696,
6.43480084427369,
6.19207183194894
],
[
6.2702787... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__11"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_21638ecb17814417dfb7e4e25 | 21638ecb17814417dfb7e4e2501673486d597ea46e80de7b8edcf5edc285bfc6ec860174372712f302518d6a893310207d01f953631c57b567b7743b0dbfd122 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.886691 | [
[
-0.287163716467708,
0.08908703443769668,
0.165038152661443
],
[
-0.328638233424391,
0.227889657415497,
-0.197863495317556
],
[
0.0306740123217236,
0.05475453195478453,
0.15100285650689
],
[
0.06313867993942546,
-0.648830631553932,
0.139616410176035
],
... | [
[
-0.0002145158379012592,
-0.000020711450841310606,
-0.000115259151581303
],
[
-0.000020711450841310606,
0.00024246262923644519,
0.00023833821520168822
],
[
-0.000115259151581303,
0.00023833821520168822,
-0.00006806302376848477
]
] | false | null | null | null | null | null | 0.666679 | 0.196515 | null | CO_615bc3a33a17c9f541a968803 | 615bc3a33a17c9f541a96880356a46d5b4cf11d27f8cd8a06001ead1d943949b932649b30e084a5d66f97768bb96bfb5cc84a79241065b6ea7ba94262f9fe6a8 | dddd25543fd2a07569d8be49ab6303b18b6ff325588dbe32951454d5c4275f5045a7186d6e6bb9872ca0618bc7b5b1542f4575f7384a0f373b97f16c1adaa7be | [
[
12.6528944644396,
0.05514363652484713,
0.00350288353831068
],
[
5.314735404810398e-15,
12.6215940602194,
-0.106673240506304
],
[
2.099549484422449e-14,
-1.315653870813105e-13,
12.4958480122583
]
] | [
[
0.04493681453208726,
12.5702021976054,
12.3644740371938
],
[
0.04940981850850482,
12.5665418402092,
6.20581885770708
],
[
12.6271740502944,
6.3425659829514,
12.4389619254492
],
[
12.6312296826972,
6.45578383302998,
6.16608682399062
],
[
6.2398425... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__12"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_0537dbca83e45fc80c281d6a4 | 0537dbca83e45fc80c281d6a402ee448ff987c8b8b82ca7433de8cad3c119288c914682b48a347e48a14b245e29572c50c0387a6aa9244a9c6efdd0fe12a2e5b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.830975 | [
[
-0.356290150091593,
0.07548480080916302,
0.222029220559817
],
[
-0.365640568472871,
0.232661864253121,
-0.235035337473311
],
[
0.04416710460778686,
0.09199995142053302,
0.108596505522364
],
[
0.09835402586047103,
-0.718658016980716,
0.156736799650848
]... | [
[
-0.00011267794989700989,
-0.0000327694932699752,
-0.00011127725936002688
],
[
-0.0000327694932699752,
0.00030242688022156914,
0.0002694565197415912
],
[
-0.00011127725936002688,
0.0002694565197415912,
-0.00012563293035998033
]
] | false | null | null | null | null | null | 0.742098 | 0.213582 | null | CO_8ed0c06fc858359f466aa99f6 | 8ed0c06fc858359f466aa99f6cb33a63e47ed277d8678713e3c677c7aca6b09bba0a8ec4a783aec457bcc1f6bfcbf6ed57d858b956fa3308c39305abc024d6b5 | f8f0bbc9db1b0290cbbb811ee12ad4b0f07c18af115cd6a02ba21ec49cadca1e5b74390cb88f71ff28cf859a1c268702893778e45cd27b9d256d669d3270c84f | [
[
12.6509843512061,
0.05992938913118848,
0.002015497736621655
],
[
6.231905036190046e-15,
12.6236696088955,
-0.116530750278905
],
[
2.126762091391947e-14,
-1.304569764444745e-13,
12.4946558942263
]
] | [
[
0.06368843230860646,
12.563232809673,
12.3456361069003
],
[
0.05467325409549388,
12.5642248503368,
6.20314272114565
],
[
12.6174934890033,
6.33658221504566,
-0.05335587396903373
],
[
12.6209935719919,
6.46619734715708,
6.15990450370614
],
[
6.221... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__13"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_b87e8cd4cde295ae981c50792 | b87e8cd4cde295ae981c50792d30ab1487d2f588cd78244114d8e2365556db498065b213262d45e79b38dc47ccd62bfcdaf975362fa6e8c232091253e297d50d | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.771784 | [
[
-0.435039823459394,
0.06639155959820545,
0.266381638115311
],
[
-0.407002464772406,
0.244338271153979,
-0.251213627968338
],
[
0.05634547236848068,
0.13898368321513,
0.04147234701129694
],
[
0.115050273166815,
-0.7753745249438,
0.171597082878373
],
[... | [
[
-0.0000030728822194374995,
-0.00007639395125872693,
-0.00010707142152700921
],
[
-0.00007639395125872693,
0.00035191519964774035,
0.0002835431951488285
],
[
-0.00010707142152700921,
0.0002835431951488285,
-0.00020010910154049166
]
] | false | null | null | null | null | null | 0.802426 | 0.228125 | null | CO_83981c73df1173ff1b86e6819 | 83981c73df1173ff1b86e68199204b8efe6e9c2e5b03bfd8ac1e0edac28675d5155b2c05f59346a1e62a18fb20081f76eef2a32db29cbd451d4e2b3e7cfac3e4 | 6aa2b96827f1def27bde253b5acb2a85fa5d21cf2c4fd81ca79901b022b1e23d8012bbbeeda335986177944adafd98ba6484ec23ac608592b8f2698e5d9ccf9e | [
[
12.6500972015378,
0.06337975303560767,
0.00276708242004812
],
[
2.135778770332542e-15,
12.625498833897,
-0.124212848718528
],
[
2.099296744962054e-14,
-1.282665175336828e-13,
12.4943866189716
]
] | [
[
0.08166584697716012,
12.5571779828353,
12.3319271535747
],
[
0.05741533105143266,
12.5619922951,
6.20037226518598
],
[
12.6092171808369,
6.32869990364878,
-0.04333041712660372
],
[
12.6162756025806,
6.47560903603585,
6.15716876036592
],
[
6.20429... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__14"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_55384fc20e97c1b1aa4b57950 | 55384fc20e97c1b1aa4b57950ae8ce745ccca8d6acb4fe15bb6dc87cfdcb78d4466b5db09dbc61dfbf0e9e37ea86857d2ae0c21449226a105ee2f44205e745a6 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.717602 | [
[
-0.51378499414704,
0.05871434377396325,
0.330337733611683
],
[
-0.442595691930686,
0.231249494839856,
-0.255587093321175
],
[
0.06204076893360478,
0.15392248560169,
-0.008545199555739754
],
[
0.135306585570937,
-0.785520743497827,
0.171344051005161
],
... | [
[
0.0001609961148501737,
-0.00006761617807281575,
-0.00011385127918975375
],
[
-0.00006761617807281575,
0.00038507360751918485,
0.0002934732407094684
],
[
-0.00011385127918975375,
0.0002934732407094684,
-0.00017849737887365883
]
] | false | null | null | null | null | null | 0.815297 | 0.240525 | null | CO_eec7a9f0557ca6e3033700194 | eec7a9f0557ca6e30337001946258da20846a5b5c2d1fb391b1b902fac79da022c64f58f40eaebfa770279f540af04081bfbf148ad3d2f359228efdd033d3c54 | 7741d748631aac6e1493a1014bb24fdd1ca7ce80fb15f545bac3a7dca2361d43941c16e1a170af050f1d23d7b8568e09951d33cad7b7d01cca0adba60a092f61 | [
[
12.6481728347929,
0.06629038074334295,
0.002835503709918355
],
[
1.217927059745011e-15,
12.628403534053,
-0.132254562230453
],
[
2.140480740572663e-14,
-1.326467373463179e-13,
12.494749977969
]
] | [
[
0.0996941146729356,
12.5530879376576,
12.3178193813716
],
[
0.06074377015335007,
12.5660778341073,
6.19692137385342
],
[
12.5998742701002,
6.32220689993462,
-0.03858329175218386
],
[
12.6110758515307,
6.47802261080997,
6.15342150766949
],
[
6.188... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__15"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_34fc64e4c59ffab4acf0c25bc | 34fc64e4c59ffab4acf0c25bcd996fddbccff20322df7dd4324f9056e8f68734f2cc9f767fa28e3d3dd58947230e2640727fb48c7cdf33a0e2bc1264ee694a73 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.645031 | [
[
-0.62135919969933,
0.0396407276865945,
0.41758070255933
],
[
-0.498037803950229,
0.206913124137348,
-0.244840557615069
],
[
0.07974350684657396,
0.197944448138722,
-0.04867866644658447
],
[
0.133663662599675,
-0.755589835057204,
0.160017343191641
],
... | [
[
0.0003730324728244768,
-0.00008667556746048483,
-0.0001227664271357317
],
[
-0.00008667556746048483,
0.00023543187427545444,
0.0003683833454307905
],
[
-0.0001227664271357317,
0.0003683833454307905,
-0.00028845526639417496
]
] | false | null | null | null | null | null | 0.783829 | 0.258112 | null | CO_300b44656d714b289c645bd42 | 300b44656d714b289c645bd42b96abce05deaccf2d99899d8a6788db8c4146a64fce409d0dc94e623d9fb93e5b989f4d0e20b8515e2959672bdd575a436729ae | a64de571cc033d505e4ed7c6245905df63f546f6e033701c9fe908d0b4b171bb7f870dba58caf6b1e32dac7aa3e821f59099da2466e1e962d99cff7035eae1d9 | [
[
12.6456763629262,
0.07148673975401221,
0.0008980791962517172
],
[
-2.886826528797956e-15,
12.6354072635257,
-0.145871022808366
],
[
2.086258108838523e-14,
-1.294015512853623e-13,
12.4984120429695
]
] | [
[
0.124241607146566,
12.5495377636597,
12.3016461459183
],
[
0.0646375481255705,
12.5705798248058,
6.19131208770153
],
[
12.5883696568348,
6.31105777171025,
-0.04056116173722839
],
[
12.6134100762719,
6.47816123544293,
6.1522427207573
],
[
6.171475... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__16"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_3e9703f0b7548d269524c029c | 3e9703f0b7548d269524c029c253be673ca1f5dc09335686814d362431f586f3f2f8c10d88c5411b9b10ed9a001a527896420fb6e702b3e0fb8c79d48e38fc07 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.570847 | [
[
-0.71831026936916,
0.05023031441103982,
0.502315167555351
],
[
-0.555502284814985,
0.169951518285335,
-0.224866405334013
],
[
0.111591347828418,
0.198919943741934,
-0.07273668215369603
],
[
0.108506940823089,
-0.680413198282064,
0.133037677366095
],
... | [
[
0.0006210218418994883,
-0.00013884782536913924,
-0.00014034189448520508
],
[
-0.00013884782536913924,
0.00008146552596245575,
0.0004395801011535794
],
[
-0.00014034189448520508,
0.0004395801011535794,
-0.00042679084908406003
]
] | false | null | null | null | null | null | 0.87796 | 0.275022 | null | CO_75ad678c90ca787ad2251add0 | 75ad678c90ca787ad2251add0014f492532bd56a66ce72cedafafb44422b5ac1465a9fe4403dcef7b57bc03596c00c8558093bff157a86be909ddad2114dc295 | 026bc7f91c9954952573fea821c6ad4e0825db3f3d3bd2e3a38d051147d9c389cce27d301d76b23cb93bb28fd43d69c7fbe7bc6fb76002786e86274e18e75a1c | [
[
12.6442729403785,
0.08016983661629384,
0.0004550539124889516
],
[
-2.538314285497802e-15,
12.6396554945297,
-0.165950721847738
],
[
1.813035500176424e-14,
-1.327743631756234e-13,
12.5048369487719
]
] | [
[
0.143917469220422,
12.5354211824635,
12.2853636787913
],
[
0.06901215116845541,
12.5783735642651,
6.18112076215416
],
[
12.577655507163,
6.30344174230479,
-0.04707357036607233
],
[
12.6202592320124,
6.4764893967683,
6.15247688589811
],
[
6.158388... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__17"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_fb4bc876b0e66aa38736d3c7a | fb4bc876b0e66aa38736d3c7a96698e1647439a595ff2b9497594bc19599adfdec0503781443241a9fd86d74ded78612d25b9ccb9e4ccfb61948cd9f15a84360 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.429892 | [
[
-0.845318426936494,
0.03907076593131525,
0.588311379912183
],
[
-0.591683886578143,
0.09830897575176005,
-0.253059693091355
],
[
0.248666619249652,
0.191096396104861,
-0.119934507112555
],
[
0.04646443724200867,
-0.593159675192605,
0.07067643496996098
... | [
[
0.000973111552748411,
-0.00016393883595085972,
-0.0001883332134959019
],
[
-0.00016393883595085972,
0.00014381725960816368,
0.0004752784399643201
],
[
-0.0001883332134959019,
0.0004752784399643201,
-0.0005646462714849603
]
] | false | null | null | null | null | null | 1.030631 | 0.292185 | null | CO_5282d537295fe595cb7e6e688 | 5282d537295fe595cb7e6e6885c8504975f24e573b3b0bee571f763dd52d564d35ecb4bb8cfd4d62434a75ea0185641d3c63ee295934f48a08ff1dbffb80aa1d | 9f5e3d9ac201d7b1b676c21bcf1c28a0d869f8ac2563ae038a23de9881a322e511bbf7881688be933644f7dbfb8363c9ce3149bff1620eff1efcf4f828170a4d | [
[
12.644618236328,
0.09593840665856589,
-0.0008668766852847152
],
[
-2.936040537814781e-15,
12.645095476451,
-0.206172063165844
],
[
2.185220594911405e-14,
-1.438473185155411e-13,
12.5157449521042
]
] | [
[
0.169785829369935,
12.5097480020456,
12.2614282162907
],
[
0.07453193954229327,
12.5953743973826,
6.16932110986114
],
[
12.5573949885369,
6.29040336114293,
-0.07340361354562966
],
[
12.6346773249362,
6.47721999873121,
6.14675299176013
],
[
6.1535... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__18"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_b0470e5ab4e757f7e3733ffc8 | b0470e5ab4e757f7e3733ffc897734b4ea21d190be91539a9b6a170e63c6dd38ba84e05cb160304f941e7a580b50b0b0b323bf4389012536281b6b9780a112d2 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.305819 | [
[
-0.951912066392002,
0.03352435593178331,
0.564068225799875
],
[
-0.568998536899086,
-0.00295901888022096,
-0.268856082178174
],
[
0.341044161462512,
0.185253354803409,
-0.164423188449405
],
[
0.0004199660981267579,
-0.353352351620723,
-0.0096532079016913... | [
[
0.0009483247751869081,
-0.00017296869115352717,
-0.0002184954079730977
],
[
-0.00017296869115352717,
0.00017020911770398867,
0.0005062694865009536
],
[
-0.0002184954079730977,
0.0005062694865009536,
-0.0007837583981851098
]
] | false | null | null | null | null | null | 1.106993 | 0.304402 | null | CO_35d25a0b36a4d331a43108b3c | 35d25a0b36a4d331a43108b3c7813f572499043646f3d57e29bb0ac0cac889092d12976b34f4b4e7cce739dc114916fd432fee71209be89327307bec47f8af50 | c942104bd9db2bc85087d443a06c4ec38a64e133367de9fede9eddb6b45d7a955ba03fedd4ec059f2e647ee6deabc678428cf771313e46db6dd56952ae5bd14b | [
[
12.6467943090188,
0.107281186624696,
-0.01801607140821302
],
[
-4.741263501837898e-15,
12.6517803441804,
-0.241435517278284
],
[
2.586137624374826e-14,
-1.395738611201076e-13,
12.5293834611881
]
] | [
[
0.180529932209151,
12.4929925792822,
12.2426167116277
],
[
0.07677566719848639,
12.622097785367,
6.15468519277028
],
[
12.5528309974688,
6.27866138385496,
-0.119547561958771
],
[
0.005940325787844496,
6.34949371789305,
6.15742977383047
],
[
6.142... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__19"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_70bc1adf3b09f32dbe18aaa5e | 70bc1adf3b09f32dbe18aaa5eee42fa3991e764c9a78d9c3d4450c812d2fbe80a2a8f3df0fae655f9d18e2010e6694c86df490ed9cb491d921192832148728cd | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.208243 | [
[
-0.990787860252935,
-0.03992742166819278,
0.446219284962717
],
[
-0.525057855596011,
-0.12448326594495,
-0.259290609050504
],
[
0.379118072911727,
0.217673349219944,
-0.225509601331441
],
[
0.007598435619358987,
-0.05781311854658943,
-0.103528108675717
... | [
[
0.000713843301194356,
-0.000255112227937382,
-0.00018088511399734128
],
[
-0.000255112227937382,
0.00008074086345395199,
0.0005611563495767988
],
[
-0.00018088511399734128,
0.0005611563495767988,
-0.0010483837055908002
]
] | false | null | null | null | null | null | 1.087367 | 0.309042 | null | CO_497c8ff7188507a636b73ca5b | 497c8ff7188507a636b73ca5b4412c31f082b12201ff24ca5e585ab00c32f0e3798a8192cf4f5e19d77a767d6238a11fa4a8756a14e8676706cd30f253d9236d | 486381ed7be391f809c44e31d69a930d347a9963dd68e337ea4f5409e7f560fa14d9ffeb46521ac9ef7879ae8157c8d3db7ed8cc832fd457979f1692cb546f61 | [
[
12.6469267899966,
0.115597109733284,
-0.03102143666103253
],
[
-1.633193479479832e-14,
12.6611817482587,
-0.268962040029348
],
[
2.602342221376688e-14,
-1.397043310511228e-13,
12.5412393427373
]
] | [
[
0.183431302250279,
12.5007037523167,
12.2401937061225
],
[
0.07810840307456511,
12.6545450233848,
6.14130601365047
],
[
12.5646873153377,
6.26438991597273,
-0.159618399237068
],
[
0.01764932072410906,
6.31144070216527,
6.1716308875172
],
[
6.1403... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__20"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_723ecaf81a8d0b833155cc757 | 723ecaf81a8d0b833155cc75773d59c3d341e5eff381689c239f2ff6d00b6c84bb9833f7fb4bab8ec68043661b427f1a503c4d080e629b7be7ee2e58d6fc4f0f | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.151387 | [
[
-0.92068318059214,
-0.156316246367479,
0.275096641445847
],
[
-0.472617080183533,
-0.233140794439213,
-0.225744626240507
],
[
0.408043802722379,
0.216420874082139,
-0.195334044366547
],
[
0.02077838720976181,
0.161357892021552,
-0.265625563637551
],
... | [
[
0.0004221641133845767,
-0.0003570611509201121,
-0.00020603326940727697
],
[
-0.0003570611509201121,
-0.00010473578010155858,
0.0006216205571204875
],
[
-0.00020603326940727697,
0.0006216205571204875,
-0.0014107902489755954
]
] | false | null | null | null | null | null | 0.973535 | 0.303825 | null | CO_73de6955e2cef1b4422aed108 | 73de6955e2cef1b4422aed1088d13862adcbc75c724cce4a102719651e07b5ae45d08fc1ee9b46217c94028047f86bc46202bee7cc056178909baada48fbe01c | cf2586dcc2c1bb004e235f43df62da8d52b85e37a7698b3912b86cd6fdcae5153bc915e215b231bc7f3d3f8e21cdf972dffaecbb784f3a6b35f8071578598ca6 | [
[
12.6459335298865,
0.1242997027811,
-0.03633452049623615
],
[
-1.812887333124437e-14,
12.6719074056868,
-0.308403885979091
],
[
3.308482748794436e-14,
-1.497638849323205e-13,
12.5584568844306
]
] | [
[
0.175818592758095,
12.5178786798934,
12.2427243746284
],
[
0.07797304815875344,
0.01549160884455215,
6.42791641455315
],
[
12.5802897669469,
6.24935449327752,
12.3618252875063
],
[
0.02139031854789536,
6.27847392740091,
6.20264395426411
],
[
6.15... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__21"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_397714f369b00e21b91aeeca3 | 397714f369b00e21b91aeeca35253da677b0a0e7c18b94637eabfbdd43bb2544b1f81deef2e45f647b4fc7dae9d3831d75a7300672063c915a2b50e6b4474fbd | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.143455 | [
[
-0.887895116236899,
-0.185269482285866,
0.246947572377145
],
[
-0.453160739498587,
-0.254778619683264,
-0.216843390581759
],
[
0.410159200826601,
0.216435759159507,
-0.174868922852775
],
[
0.03008396726950128,
0.198596563661054,
-0.303865716815637
],
... | [
[
0.0003222385605254452,
-0.0003929599962588969,
-0.0002233710588581952
],
[
-0.0003929599962588969,
-0.0002142876190861585,
0.0006469379277432408
],
[
-0.0002233710588581952,
0.0006469379277432408,
-0.001539103134749306
]
] | false | null | null | null | null | null | 0.940035 | 0.306189 | null | CO_1c0b8cd3c20013dcddb1751bb | 1c0b8cd3c20013dcddb1751bb4606ac27757e80dfc07c446a95e5eda3e46f3fa9a5d6de62806cfaaf44aba956fa63f2058a9b708f2fd2898e9dbdf9c86ecb606 | 5f71dc968c64c73bb3bcae0ec449a3d3b8794a927636e02d9684e21c66f909d870b0c51a287c67f6a6cbb04aa16f9c757ef72b8459b1e48448485af4053c72f0 | [
[
12.6453112041997,
0.125410902413309,
-0.03682409489044518
],
[
-1.452715757981938e-14,
12.6751693904907,
-0.316931229100638
],
[
3.254343502424459e-14,
-1.531276395575951e-13,
12.5621800010186
]
] | [
[
0.172758554585966,
12.5249639057904,
12.2432726395669
],
[
0.07519742163250197,
0.01911824332584835,
6.43250224827647
],
[
12.5846358100256,
6.24669379802554,
12.3567262772632
],
[
0.02032632991639599,
6.27267540416264,
6.20758890235631
],
[
6.16... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__22"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_ad54ce22ba0402ff23d34a7a2 | ad54ce22ba0402ff23d34a7a234f6217798f62df1e97672dda6e1da887c502ebf855011a485cb088e6af947afafe42bcf2b51598e5b27b4fb1d98d54871fd39e | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.104841 | [
[
-0.658309910816429,
-0.328343239396451,
0.107500149147867
],
[
-0.40829297117998,
-0.350168578560054,
-0.160479580368602
],
[
0.451014811165991,
0.215896117894615,
-0.04290351035175521
],
[
0.0824069824997381,
0.322980118147886,
-0.490977426605373
],
... | [
[
-0.00006129265965868073,
-0.0005122235003948592,
-0.00015269829143891602
],
[
-0.0005122235003948592,
-0.0006636454520660798,
0.0007666981501879372
],
[
-0.00015269829143891602,
0.0007666981501879372,
-0.0020885487509410177
]
] | false | null | null | null | null | null | 0.746788 | 0.311368 | null | CO_2fc71ef2663aa0dbe94ff8162 | 2fc71ef2663aa0dbe94ff81622cc57e52f4e2b52b3ec0c217baa639473e057fba0980f1cbf8eb05450e5407e2b4a48cb8e9f367a3a64edd010c80ae0fc1b8f83 | 207efeb5e63d024f763635ab9522452ef7579f97cdc5451a2a479e0e2a1c0e1e51bb25d303b19ff9fb9275dfe1cf4ed05af47cb6ae7c6cabd24fe834056de82c | [
[
12.6408564590163,
0.132636693182591,
-0.04092705003402985
],
[
-1.085881721954767e-14,
12.6925602409325,
-0.361398982380169
],
[
3.590497088494711e-14,
-1.533342293151484e-13,
12.5817240340405
]
] | [
[
0.138135291611164,
12.558743831518,
-0.330223431499865
],
[
0.062384998772315,
0.03266036518796158,
6.45846341349844
],
[
12.5938051028035,
6.23750732926134,
12.3344914449264
],
[
0.008325722449221452,
6.25106459433569,
6.22529782802321
],
[
6.22... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__23"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_171aab604c0d22b9f178946bd | 171aab604c0d22b9f178946bd91a8a8392c9bf10a27fa52f8d94167229eb708e4dd86791f856f890a64438982f3d93365a389afc4a08158f697d78e404b9a246 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -117.084027 | [
[
-0.568743266987248,
-0.370096069067321,
0.04358307220545046
],
[
-0.387856986333405,
-0.359099858444447,
-0.147197630493498
],
[
0.433780044409668,
0.221125763292547,
-0.005644300831759925
],
[
0.102570783182768,
0.317777767055117,
-0.553157231797864
]... | [
[
-0.0001973980707530694,
-0.0005758313090296337,
-0.0001313997942079839
],
[
-0.0005758313090296337,
-0.0007652944336547456,
0.0008016695502885783
],
[
-0.0001313997942079839,
0.0008016695502885783,
-0.0022337250235653985
]
] | false | null | null | null | null | null | 0.738065 | 0.314414 | null | CO_63ce01cffecc4f11bcf79c7d2 | 63ce01cffecc4f11bcf79c7d2e20427810ae759b08c07890b250987d30309c0a0abfbacb4218be6f387a069b4ea5d4afd8b1cce30715d3304b05c7f99b1de9d3 | bfec19cf3aaddf173dffcddc4a80e4a2c2e12d58cb6b4aed7a79d3db590b586335015e718b5f52db60d969a28db13d631f5b56c1db3d97d6eae931833f336394 | [
[
12.639302654876,
0.135457610603502,
-0.04435135004451236
],
[
-9.927373530735868e-15,
12.6998157468606,
-0.374536742163881
],
[
3.592283283848319e-14,
-1.489745933329389e-13,
12.587953120604
]
] | [
[
0.125761547165765,
12.5719896185153,
-0.328902232338725
],
[
0.05768373095141453,
0.03270934400418322,
6.46791946378846
],
[
12.5991307861643,
6.23533398519984,
12.3268367445232
],
[
0.004709166980202323,
6.2511166375685,
6.23168411287168
],
[
6.... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__24"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_0b2ff8e6252a4a5a241ad31c9 | 0b2ff8e6252a4a5a241ad31c9900986f9ff0d1119f5b6b243d27b9664d09c1a3dbdf598dcc064bbc769be43b64aa8ab9bc8188847615abd23024471f2f3b0b18 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.976216 | [
[
-0.238322784987882,
-0.517276305721967,
-0.126267960424868
],
[
-0.307220408417134,
-0.387028351363118,
-0.09326157546180837
],
[
0.287190764351335,
0.222194341360824,
0.08471760764199097
],
[
0.114348575204324,
0.245479363950616,
-0.687278366401573
],... | [
[
-0.00037903363487922333,
-0.0006884301848857562,
-0.00006689852596396282
],
[
-0.0006884301848857562,
-0.0011474168637491393,
0.0009177379220759942
],
[
-0.00006689852596396282,
0.0009177379220759942,
-0.0026315368494307457
]
] | false | null | null | null | null | null | 0.781995 | 0.31605 | null | CO_5dbeb854e0fa0ab3bf089cddf | 5dbeb854e0fa0ab3bf089cddfa0c6746c27749ca631d1067b9866dc00e9f74561eed7a47c31c89801e1eefb173f16d64200b77855d0df13db362979313b5979d | 1bc20099bd8a36c89c620367bfbe302928dcb7ec101cc3773eb55153db281317041f5024c7709642aab719792e6007bf8fa67214d4b2e9a4ba7edd7f9a8b4c54 | [
[
12.6295706323788,
0.149612726217183,
-0.05268071970235647
],
[
-2.009496409961649e-14,
12.7300254212876,
-0.421386157676712
],
[
4.757162137319969e-14,
-1.545941867649459e-13,
12.6038940478373
]
] | [
[
0.0770920580400241,
12.6275917999533,
-0.329589921685881
],
[
0.04516517963776898,
0.03913740788448333,
6.49647124923134
],
[
12.6178152255108,
6.23702294494387,
12.3003491301065
],
[
12.6280035994054,
6.41711123220058,
6.1905502162136
],
[
6.323... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__25"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_cb69d0c7e408ba98379bcc2f7 | cb69d0c7e408ba98379bcc2f73971f7df2d47c0e45ff072b220e2c81d69336144d9ae72a0fe010ff261082b9627b7c690ccfbe784a2991a5bd0dd3f9f159b8de | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.950544 | [
[
-0.161592151465899,
-0.53001082033981,
-0.158780515882264
],
[
-0.284155155970144,
-0.383509572154981,
-0.07320482168810244
],
[
0.240443040446404,
0.228801375160899,
0.09880226187936296
],
[
0.109802200376624,
0.226894314381226,
-0.696430110175899
],
... | [
[
-0.00039736151969452455,
-0.0007026387607516761,
-0.000040687302971862576
],
[
-0.0007026387607516761,
-0.0011994257788216192,
0.0009546658876262827
],
[
-0.000040687302971862576,
0.0009546658876262827,
-0.0026596042306842845
]
] | false | null | null | null | null | null | 0.788336 | 0.316256 | null | CO_d7fd8d92001962ed63add46ad | d7fd8d92001962ed63add46ad52ca16612f651fe8671ca2ae35bb68dcd768c2c5f6c0efaede846f1106918ca5b32daa42f39c75662ea8f8300efa44a97db7d77 | 5e1c538200469cc687e9d4284e8450cb26f53e4f94059acdfb44d65cecb017b8147ae94ca9c92a9c2f8acb0728ba72088337906b8c5fb7a12fdc0b7fec62b61d | [
[
12.6288515022318,
0.152895023175954,
-0.05531193939590572
],
[
-2.186099930219321e-14,
12.7352898990535,
-0.431213502672984
],
[
4.895921355723728e-14,
-1.557128774762041e-13,
12.6056844762118
]
] | [
[
0.06751001488459991,
12.6363866670975,
-0.332436431467343
],
[
0.0404810979278909,
0.039975869110865,
6.49977819807269
],
[
12.6252223052599,
6.23718166030987,
12.2912058231766
],
[
12.6266343695842,
6.42531329744487,
6.18722400415703
],
[
6.3402... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__26"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_a74d4d7d77c1fe912ac7b7c65 | a74d4d7d77c1fe912ac7b7c654ca270bafbfe43f70ba4c51ae69fd09f51ccf22db39ae95798eca73cd5d080978e88bb17c3a80dd664fab5c20ca384d7573c955 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.81176 | [
[
0.144279827435485,
-0.445803563473806,
-0.278872256295295
],
[
-0.138804126801227,
-0.334198108231372,
0.04566045583707884
],
[
0.06091697643001509,
0.160249335484144,
0.142033070474495
],
[
0.08549494616659614,
0.107263276096918,
-0.737293971583463
],... | [
[
-0.0005521883251037332,
-0.000647191465836817,
0.00007572477819184765
],
[
-0.000647191465836817,
-0.001395982713014208,
0.0010028985652461907
],
[
0.00007572477819184765,
0.0010028985652461907,
-0.002901690097077742
]
] | false | null | null | null | null | null | 0.749945 | 0.331712 | null | CO_98b4610192f6f4eef422674dc | 98b4610192f6f4eef422674dc3536b8789af2aff6d865ef83bad5972b56566759b67a64a8071d55b95f7f6f04a0fa841ffdd6a7a738d46c708cda1d408d72d5b | 5935ee0d52249840e12be2fe56c39f4d7e6296eabe2adee64fa87605f5b4150b0414cb3586942f8c4ee94a4b5778d7df616d37be32594aeaf7b4c7252eaab026 | [
[
12.6217447839547,
0.164879499517861,
-0.06305747301058633
],
[
-1.750765280952467e-14,
12.7605857569362,
-0.472805191251049
],
[
4.677192263549603e-14,
-1.547015250672509e-13,
12.6116010866261
]
] | [
[
0.01175942475393708,
12.6584952922892,
-0.347474437179001
],
[
0.01177232532095399,
0.02976284413513736,
6.50747075771053
],
[
0.03429191556378225,
6.0927598670676,
12.3243911544677
],
[
12.6208942216602,
6.46391325329356,
6.1703288890466
],
[
6.... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__27"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_a68241f35ff87b5ab958ff94c | a68241f35ff87b5ab958ff94ccce008b0282e64c1445825f4bccfe93a8e6dfa48d01bc237032a162d3f32a0bb079c9f377581176b3b53f2e0304fcdeacedf537 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.743446 | [
[
0.287412170722301,
-0.378517664684577,
-0.310611969095045
],
[
-0.08290286773381504,
-0.300926430891208,
0.06665585518276698
],
[
0.003415640572093591,
0.122068425387788,
0.136126110017233
],
[
0.09053297297444127,
0.0600269728287612,
-0.718953177183814
... | [
[
-0.0005436389636765133,
-0.0006348171899204385,
0.00009380038229076936
],
[
-0.0006348171899204385,
-0.00142241277165065,
0.0010341442352357038
],
[
0.00009380038229076936,
0.0010341442352357038,
-0.0028935371029293142
]
] | false | null | null | null | null | null | 0.727519 | 0.340331 | null | CO_d788757db31eb526667c0fb69 | d788757db31eb526667c0fb691c77f02db2481e2912f9465d4d1cd42c804551b1509db86d33f19a9024eb7202c29ec08ca55220723a326f067b2988ae2b3445a | 03a2da6e971c0110fb55e3b5a90049973f5878fecde525affa7696e17801e75da7c034b90bb7c0c1bb1c4d24a0338ca4dc87600f50a886230d9487f29e4586af | [
[
12.6169498143759,
0.171813424231694,
-0.06602323251807689
],
[
-2.394882294760384e-14,
12.76927666113,
-0.485107522416252
],
[
4.926713584733557e-14,
-1.547032970387112e-13,
12.6144722379577
]
] | [
[
12.6085376446282,
12.8302154863434,
-0.419988128121956
],
[
12.6145971910774,
0.194049639505825,
6.44674356224445
],
[
0.04854349430828127,
6.09929928425828,
12.3212626580513
],
[
12.6152285869761,
6.48478653126503,
6.16297383919421
],
[
6.422293... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__28"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_b84e793166eec4b333c7d6add | b84e793166eec4b333c7d6adddc6e7b769fd968a934006c423dff50300a05262838bd9822b6ce5803fa167e4b75ffea8cbc483d113ab6a6ed691795fb143db10 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.608139 | [
[
0.611301596675197,
-0.278175115198125,
-0.321134556655615
],
[
0.1455125830927,
-0.136533666372674,
0.07969041919978244
],
[
-0.14243942247176,
0.05143047293232329,
0.06882517089331382
],
[
0.105158118352536,
-0.007693658528826877,
-0.545987970760823
]... | [
[
-0.0003254048288574503,
-0.0005911965531824637,
0.00015582690852779233
],
[
-0.0005911965531824637,
-0.001374210028887628,
0.0010459886929062286
],
[
0.00015582690852779233,
0.0010459886929062286,
-0.0029208068161364347
]
] | false | null | null | null | null | null | 0.838091 | 0.362211 | null | CO_f5da74e0c8f340d478fd67ec8 | f5da74e0c8f340d478fd67ec80dba84db4ee435c8e9d942e9f990473ea0f66c39cd2ab0444df68b9b7906c0a327c9742ec83e27bfb3996740ada0d9a4fef0e0d | bfa7fb0a1d0a40753392fb56bdc8e1605386465685dd7c4d3858745667109f2ca6c817d9dd3fabee63483ee5d9210ff17d5f8429a06b0e805800e1b97b870998 | [
[
12.6067213608502,
0.183240089174511,
-0.06743887056518885
],
[
-1.545246939677993e-14,
12.7884209766666,
-0.511496631511942
],
[
3.98918922950082e-14,
-1.470403160748099e-13,
12.6172442188336
]
] | [
[
12.56113004438,
12.845154736952,
-0.437597056615844
],
[
12.5572395405389,
12.968769011946,
5.94914403262028
],
[
0.07803231289990747,
6.1150195918032,
12.3162405180451
],
[
0.007294050937621091,
6.34268510295308,
6.20027759052299
],
[
6.44544443... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__29"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_dff819f7b8076c3efa7efee84 | dff819f7b8076c3efa7efee84dcbd2ef1bcffba13f8c98bc50c3a17cf8aeb4bc814f65ac19d9733773a5700ae180338817f86f3a2f55e73901d2613201f4a599 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.484019 | [
[
1.0447183027124,
-0.235347244908724,
-0.273616407745771
],
[
0.343798896868569,
0.101948684719077,
0.04123601237102747
],
[
-0.348975685363874,
0.05001146465407055,
0.008472259328258135
],
[
0.09397654466294617,
-0.08234655848457574,
-0.312860103043402
... | [
[
0.00015476008833824198,
-0.00048232506193617844,
0.00018448975351914275
],
[
-0.00048232506193617844,
-0.0015203784120346217,
0.0010633176200266958
],
[
0.00018448975351914275,
0.0010633176200266958,
-0.0029235300292570405
]
] | false | null | null | null | null | null | 1.105301 | 0.396063 | null | CO_4977235b1548896ebdde15f0f | 4977235b1548896ebdde15f0f13a9ea35774d42a2fe0aff606cce38694f6521dd41e469cbf6744f611d7c1e5fd8af06d3d0ec77782bbb2f88711fb528793d839 | a6f62585e8b076df2f8ca8764420919312436c6980a9a327f348663370959fa7c27e5fe1a72b0bd5ea665725531c04d81d08383a620dfee8db82d2a98bc10092 | [
[
12.5943432969736,
0.197503034567246,
-0.06703028082785371
],
[
-1.686593555975009e-14,
12.8117904824572,
-0.537965475682196
],
[
3.768010572251077e-14,
-1.436762388548026e-13,
12.6146169283404
]
] | [
[
12.5199528697414,
12.8691420963248,
-0.471265595363315
],
[
12.5135151336468,
12.979991268442,
5.9483433145498
],
[
0.111814891206149,
6.11898171676526,
12.3105012095142
],
[
0.03091469055090604,
6.37804784476188,
6.15725258121828
],
[
6.45916976... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__30"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_296a6616f96c128f430a3d61c | 296a6616f96c128f430a3d61c999854ec941c2e426ee1db6672cd7078b12fb7e0d43c2e748ef1f51a69958dba6f3b234fbe88aa85611f977108ae057ebeb6e4e | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.44899 | [
[
1.15843685446704,
-0.224467534946478,
-0.268899600754198
],
[
0.391193233272185,
0.155960221285074,
0.05023464238691364
],
[
-0.425468924422999,
0.06048074032724227,
-0.01791863000426769
],
[
0.09161266561952927,
-0.09353545985099704,
-0.239276767088205
... | [
[
0.00033914370925993293,
-0.00047988339175068437,
0.0002163905678230441
],
[
-0.00047988339175068437,
-0.001582881887018895,
0.0010545170673586263
],
[
0.0002163905678230441,
0.0010545170673586263,
-0.00282182849413567
]
] | false | null | null | null | null | null | 1.210235 | 0.404368 | null | CO_283ae8dea78a4612aa58d3b8d | 283ae8dea78a4612aa58d3b8d0960b23411ad5e03390843c7b22fbca8888b76e141e7c099d501890dcce2d4a075425a2d70754c603f0a730154489ed55a372e7 | 4db266ecbb7419d0a42f8d2e932970ca191bb92d8d57be8b3a7d0955eacecc008393deb13568c7443b4ccc3e00167c27a1b714ac3560f76d01b6896fa6e00830 | [
[
12.5910729115268,
0.201319225453735,
-0.06758699921304034
],
[
-2.202354914941705e-14,
12.8174458824201,
-0.543256717093825
],
[
3.987439344755011e-14,
-1.480907089249552e-13,
12.6113428401738
]
] | [
[
12.5137257424482,
12.8731653068791,
-0.478974685158788
],
[
12.5026263874587,
12.9833882882233,
5.94681349001903
],
[
0.121605390950275,
6.11839283411349,
12.3115973965923
],
[
0.03869648096822069,
6.38946129448452,
6.13943446670766
],
[
6.462479... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__31"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_d07be060b6cc44d9484766f1a | d07be060b6cc44d9484766f1a4005b772c0e6fe5d1b3e6794100c888a93df4468462b8bf3d1982a2d3ec692365cfca4e0667794c0265c18c8eb4b864834b6c8b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.353415 | [
[
1.26908133425203,
-0.193755215050214,
-0.238805061638086
],
[
0.390220392331481,
0.31626701599646,
0.06400704569353032
],
[
-0.653888623317693,
0.08340627629946579,
-0.157365906365461
],
[
0.07666318420378229,
-0.145453039554454,
-0.003345187792577952
... | [
[
0.0005580859622080425,
-0.0004625210160885098,
0.00021279185263042757
],
[
-0.0004625210160885098,
-0.0017103837845461902,
0.001044127512870677
],
[
0.00021279185263042757,
0.001044127512870677,
-0.0025224904357533245
]
] | false | null | null | null | null | null | 1.305809 | 0.421717 | null | CO_317411cef0a062f85c05537bd | 317411cef0a062f85c05537bdf220966347243760febc260745408cdd9b963388d98318fa31070690293514510d53d46734785c1dc5f099fb69369a95f0beac7 | 9a75d961fc6e531ca2228c5efea0cef855a58cf6ff9781b4b798f033e06a31f4d33155ad44902aeebc01ce5ef207b5a92bda25e73b04f4aef152f83568f95161 | [
[
12.5809297246882,
0.218246935770981,
-0.07250892944809559
],
[
-1.232107770897302e-14,
12.8274894267635,
-0.557877763607225
],
[
3.436217825040683e-14,
-1.481657337434001e-13,
12.6100198356032
]
] | [
[
12.5318960033704,
12.8843751674475,
-0.499819349686508
],
[
12.4846094249246,
12.9976103308563,
5.94588107960758
],
[
0.148810467064647,
6.11939162674457,
12.3365389915414
],
[
0.05616125972610502,
6.42434579836382,
6.07760524595228
],
[
6.474537... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__32"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_3dd9ab7d33267f33435bd687b | 3dd9ab7d33267f33435bd687b8487c2d33ec83ee6e0182c53ff8bd5ef45ab90a7474cf014ee95ede9ac89e83b19c00a891e8bf6aaecdf2fd86abdfb69a7073d0 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.34666 | [
[
1.25786101519935,
-0.187153844627179,
-0.239140151521381
],
[
0.383565785731551,
0.334813895406808,
0.07103208256911475
],
[
-0.676832084262062,
0.0836679746708741,
-0.169426457757513
],
[
0.06831264381510971,
-0.146691449681277,
0.01842801727019295
],... | [
[
0.00055969679862476,
-0.00047761173940996193,
0.00020957998893366827
],
[
-0.00047761173940996193,
-0.0017514233209238578,
0.001046738747337375
],
[
0.00020957998893366827,
0.001046738747337375,
-0.002508052715647329
]
] | false | null | null | null | null | null | 1.293997 | 0.424682 | null | CO_a6f9c272b4cecee9f043adad2 | a6f9c272b4cecee9f043adad2b0e83c86b63a0f1b17b95f5a163ecca4cb510e4360fdc2c95d6a3921a5d83dceb81f629825e3ff10566a0bcd97a971e6de15da4 | 0b64a6102fb892d1d42c402d70fad5a54b9bcf294d7123d84351f7445561cfa21e53ad775d22eeca53b2af96b973474e0d369224abfe1b92c2642ed1f035aa01 | [
[
12.5798768973395,
0.219922960772857,
-0.07275541564771645
],
[
-1.355403322931046e-14,
12.8285236657838,
-0.558769560122122
],
[
3.683820276852919e-14,
-1.4587466229975e-13,
12.60973421705
]
] | [
[
12.5355600494026,
12.8845953505793,
-0.501443538897012
],
[
12.4825978958551,
12.99875788071,
5.94485088473862
],
[
0.151389316772442,
6.12043534104527,
12.3392019455462
],
[
0.05876038895255698,
6.42806888706899,
6.07085584125437
],
[
6.47499791... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__33"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_8acb649b94ba73b362b9949ce | 8acb649b94ba73b362b9949ce66729ad793ef9959ca80c7ff366d763fdb147bfbd9b39e461991dc24a45d18241807e63ab24bac49afae15fb597bc099c22746b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.298331 | [
[
1.00408866586681,
-0.165398859606779,
-0.176646080767636
],
[
0.302004188731513,
0.46518947302786,
0.0975271453426899
],
[
-0.863607082890629,
0.119700075670719,
-0.255205654118716
],
[
-0.02810394979608272,
-0.203133848809084,
0.175507899968053
],
[... | [
[
0.0004531881669023484,
-0.0005426927630130097,
0.00018296440747014113
],
[
-0.0005426927630130097,
-0.002151366538413834,
0.0010725952259668437
],
[
0.00018296440747014113,
0.0010725952259668437,
-0.002255380611183501
]
] | false | null | null | null | null | null | 1.032838 | 0.434729 | null | CO_1917bad528f0acb9e9977ce8e | 1917bad528f0acb9e9977ce8e4bf97f11ddb4ea7f1e3638dc0eb043766e322f4c961bbd6ccb3778e9c687d14557c7c342f0c73d12d805a503e7190c48c171d28 | 037a96419b3e37e2cbed2f4b28481fef5fd57f7329dcc66e8aad7dc80e18f43bf41a40a9ee2899bfe60a5f6866f0bb236d092d78c21be51b058ffdee14b9c554 | [
[
12.5711671475057,
0.22544835718012,
-0.0724992855657307
],
[
-6.503106928401621e-15,
12.8341700675169,
-0.570927225679814
],
[
2.858054405836356e-14,
-1.302697730914371e-13,
12.606434236994
]
] | [
[
0.00797414654986413,
12.6574706743976,
-0.458759575248396
],
[
12.4695091341156,
13.0001221573486,
5.93926103544183
],
[
0.163892743050066,
6.12940517639706,
-0.259501328633896
],
[
0.08649855763081901,
6.46300582590519,
6.00201491393144
],
[
6.4... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__34"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_aa0e8672846e7b31a9a5450ee | aa0e8672846e7b31a9a5450eed42521fb178a82846fd8b45b1d7cd9db37636692b194ab01686df59acdf2ef7f82c75558b624ebb71f6005fb945a3feebbf87ac | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.266278 | [
[
0.842642338275798,
-0.141872859407471,
-0.142190747063304
],
[
0.282896851907037,
0.498641594815779,
0.08210277384505456
],
[
-0.894432604649333,
0.11743847927238,
-0.283633558176973
],
[
-0.09315948798552692,
-0.229873130870612,
0.215606044688371
],
... | [
[
0.0005874786146248765,
-0.0005662811043000797,
0.00020870219113083442
],
[
-0.0005662811043000797,
-0.0023280110254580056,
0.0011623372358296493
],
[
0.00020870219113083442,
0.0011623372358296493,
-0.0018631957266851352
]
] | false | null | null | null | null | null | 0.984139 | 0.431503 | null | CO_859fe191407b5de9524a63849 | 859fe191407b5de9524a638490984a2370e0ab1275dd8a43994d3ad8611faef5b423b3f89c618c10b62c04e7861387a2d84ceb5d99a68498c8a55e753e67e5f2 | 32242c5974707bfb7b0097870dc3ca4c979ab5fc13deffe65c71bdd5f6b9fed3edd8a95d1d5cc88be8dae1654becef9869b1af181f211c8df6e4b199a560b5e4 | [
[
12.5663966558055,
0.228025419272445,
-0.07310181612735674
],
[
-6.362206252880196e-15,
12.8351762721917,
-0.580995120986441
],
[
2.499890337464616e-14,
-1.291689139324831e-13,
12.6023018700073
]
] | [
[
0.03590488872642636,
12.6488490341348,
-0.475785306045409
],
[
12.4591145009715,
13.0039715013334,
5.93728992896315
],
[
0.163185665781764,
6.13567939246678,
-0.258065651084223
],
[
0.105374453684909,
6.47689858482723,
5.97310309818902
],
[
6.471... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__35"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_525f24b8be92396480d0867da | 525f24b8be92396480d0867da8de2cb9862f131705c03680c37593df81a7f791def59e3b21a16b54f4533536f6803dc8a04d364d54b36f6de780f4bb2d5ef582 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.242855 | [
[
0.497501378622679,
-0.112421768397679,
-0.04873865695137029
],
[
0.292571282805587,
0.467362101469983,
-0.0001848493133613364
],
[
-0.772697971293057,
0.136847159489745,
-0.308145503884747
],
[
-0.185331182951442,
-0.240640890898782,
0.230260666693453
... | [
[
0.00029761546819103666,
-0.000667832124482577,
0.00029121752655645607
],
[
-0.000667832124482577,
-0.0029495450204912893,
0.0012195603635513368
],
[
0.00029121752655645607,
0.0012195603635513368,
-0.0018471665249623333
]
] | false | null | null | null | null | null | 1.012757 | 0.406056 | null | CO_da834ac52c7ea5222cdea8004 | da834ac52c7ea5222cdea800426141fed66513b089c67ad2f58c64ed2785a02bd3fb13bedfdc62c972a64525f4ac1e83626cbed44a0ebe503a149540dabd3321 | d1208a96b80185f96ff4b42279b500808bd9f442beace6350d3f33ebcb60d39eb1e5198e7c3246af6d6128346859bde88b12cd7adc5d4fd7b604c7e8fede5231 | [
[
12.5614769381376,
0.242491523229828,
-0.07992729116033798
],
[
-3.86829014870502e-15,
12.838442620251,
-0.594682462562139
],
[
1.893447927473807e-14,
-1.257711960931828e-13,
12.5880497910756
]
] | [
[
0.0888084876206438,
12.6276028667536,
-0.500223232719101
],
[
12.4351143491773,
13.0502532789521,
5.94190262112621
],
[
0.143113122107237,
6.16042802686819,
-0.260637194276082
],
[
0.128356424889936,
6.50100780029623,
5.92659320743448
],
[
6.4660... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__36"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_b1fc69289bd8510e203f1371b | b1fc69289bd8510e203f1371b9b5b79699d4a47af514f050af0913449d2e19b4bffaba9c3870d032eeda756ad9b811f0558b325da7b1227491b16df155f033a4 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.216747 | [
[
0.325256700972736,
-0.08897788207730098,
-0.00839745986983502
],
[
0.292749265788626,
0.447041374253181,
-0.03742641534955127
],
[
-0.662206989644036,
0.117977862317309,
-0.310457828709144
],
[
-0.208790358125381,
-0.247588153014515,
0.223932644688521
... | [
[
0.00012078628001750145,
-0.0006924357817586249,
0.0003451364914683232
],
[
-0.0006924357817586249,
-0.00315049174685184,
0.0012414544928952317
],
[
0.0003451364914683232,
0.0012414544928952317,
-0.0019044655917001257
]
] | false | null | null | null | null | null | 1.047738 | 0.403273 | null | CO_035948dbd645d3b283fd40c42 | 035948dbd645d3b283fd40c42c6304f5d8c47d08ca2f1750380f35c46db3bcbeceabe530cda481616004ed464f5ffabf879d8af59608c9fcc622d05c045dd2f6 | 6031d496504e6336c9ee577f5ed4ddf957516bd8ca05208759fb19e1c5c0a02aa5eae6a7184b8a1f0e21ee88b693df33c67b13fa7fcda9b23a28454eb20c1d07 | [
[
12.5630077319967,
0.250742339281721,
-0.0839852379675149
],
[
7.599441223462927e-16,
12.8399290636728,
-0.601672570950224
],
[
2.13932668966477e-14,
-1.29028721017515e-13,
12.5822408688354
]
] | [
[
0.119013591247712,
12.6171798438942,
-0.511070425985929
],
[
12.430808494963,
13.0750826971358,
5.9429172221552
],
[
0.132446635208962,
6.17890670919906,
-0.262910756256757
],
[
0.13607047840449,
6.51061376729901,
5.91071400439018
],
[
6.47144540... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__37"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_2a11d0b9fa39c6f02fbcb1fd8 | 2a11d0b9fa39c6f02fbcb1fd81b4e519de03f43214aa9d9eeb24cfd637e5f263a30f40baa55a5e0c4b7a3bcd4ed1a94edb49cb108e7bd8ea627cf82757c7c68e | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.17962 | [
[
-0.01268062185920251,
-0.02513341566519044,
0.0531619860145309
],
[
0.245558885529615,
0.388476433019397,
-0.118276218305188
],
[
-0.459941839883206,
0.07724506424862436,
-0.201645700035729
],
[
-0.263645540678823,
-0.267105850574325,
0.157083358715628
... | [
[
-0.00005246554920801361,
-0.0007813814211558367,
0.0004703757642544936
],
[
-0.0007813814211558367,
-0.0029572478398925905,
0.001237643141437344
],
[
0.0004703757642544936,
0.001237643141437344,
-0.001994608060756244
]
] | false | null | null | null | null | null | 1.08567 | 0.404023 | null | CO_53c8fd68e08b5ad20e0803c6e | 53c8fd68e08b5ad20e0803c6e1b15b3ac37173816336a3838ac61e8b47e1ef0f53aefd851129a5592f9c96df7bea440cabadab301ffa2f12be2f18513039906a | ee616ffc2aee4153f63d9c4ef8d7cf5342506f7bf963eee30f7181e675bdf7c52575075ed99710e3fe8a96098358a52d4f19698d49a67c627324bd2ebbc9e994 | [
[
12.5642023767764,
0.266849821119871,
-0.09416354895946544
],
[
1.164469624201675e-14,
12.8370712421645,
-0.618741924856594
],
[
1.561961627349801e-14,
-1.279004508007376e-13,
12.569853383285
]
] | [
[
0.184468787160909,
12.5940443041592,
-0.544209373787009
],
[
12.4326847898052,
0.295910203958966,
6.54538099823846
],
[
0.102081241517034,
6.20577158494692,
-0.282475330430291
],
[
0.162552688965994,
6.52287355884392,
5.89549667337957
],
[
6.4912... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__38"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_9b632f540628c1b3f986ffac7 | 9b632f540628c1b3f986ffac77359cf93e15ecd95ebc1946df3aec3412674dfefcfae1e80016f635bb9846b130b4dbc6f15523b96b5882637368213e00c0c247 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.150202 | [
[
-0.15740038180283,
0.03772711226509529,
0.101324014640889
],
[
0.204642736846221,
0.355417420866254,
-0.172499265404724
],
[
-0.335354066707958,
0.05626565443896372,
-0.04825752058964246
],
[
-0.324809266344153,
-0.261313390882148,
0.0654319561541008
]... | [
[
-0.00007354427493772165,
-0.0008406671781176075,
0.000635655293919378
],
[
-0.0008406671781176075,
-0.0025205412370976846,
0.001257597541021259
],
[
0.000635655293919378,
0.001257597541021259,
-0.0021443412891020822
]
] | false | null | null | null | null | null | 1.054818 | 0.411723 | null | CO_feb365a1dedf3a7cec6abced0 | feb365a1dedf3a7cec6abced0ad86e4899264113adf81270cd9b124c07765510951f4b96297156b62186adbb3d8d657977715584f6ea2d84d726032c77e9e468 | f781b862f636a4c2f7ce304a390d9aa84f8d71ffcd523f0cf8bea5b1a6498811065fd6881e621f71a1b7d3907a5d670c21a077504dffbe61fd63c083141fe05c | [
[
12.5670457395455,
0.278682886911737,
-0.112527319349879
],
[
1.772171507062645e-14,
12.8310346773486,
-0.641181700686968
],
[
1.095549106862605e-14,
-1.435901725200892e-13,
12.5625877883104
]
] | [
[
0.227241736102661,
12.5779643702626,
-0.582483573222587
],
[
12.4429806245985,
0.347400398029042,
6.5265800304222
],
[
0.07152123810907043,
6.21412918184035,
12.249863781424
],
[
0.189248224358303,
6.51964622960426,
5.88312072885286
],
[
6.523314... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__39"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_ab9924a417b22967616633258 | ab9924a417b22967616633258a2ecc4db87a3be0f146f0bf96edff49726777fc0272f79e2a130ce8190ce9c3f5f95689e54fb3a3f081faf446d8f2cc59dc753a | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.088522 | [
[
-0.273021131476399,
0.221167378143968,
0.14385759185611
],
[
0.136026319853282,
0.334676269916166,
-0.245042828016864
],
[
-0.203759025088304,
0.04335998887309103,
0.119966525359948
],
[
-0.375882719784522,
-0.250441526631261,
-0.0880982481862955
],
... | [
[
-0.00020868129683742107,
-0.0009061258261937623,
0.0007857564690534024
],
[
-0.0009061258261937623,
-0.001637069433625941,
0.001249874843350036
],
[
0.0007857564690534024,
0.001249874843350036,
-0.0021682456294402634
]
] | false | null | null | null | null | null | 0.903281 | 0.426248 | null | CO_38761a6a6cca979e40a7d0dca | 38761a6a6cca979e40a7d0dcaede41355a7e766c26d83dbb7374f5ec083ffd44349cc75964821b94d83c0c1e3626a9423294702ed7e45c5e5e382c49abc35b96 | 8b731e43f722048df55485d4bcaf0ff0ada7687dc5f852f8078a0bfdde497124d5c72c0ba380ee689eca0287721b1d3372d397b9b619d81caf37ad9bdf5998a4 | [
[
12.5724974056422,
0.287031764484908,
-0.134718675223177
],
[
7.850008078810583e-15,
12.8154159200718,
-0.664517001008983
],
[
1.450473870930785e-14,
-1.400308617357568e-13,
12.5517085329133
]
] | [
[
0.290430814228821,
12.5478806039077,
-0.635713836524489
],
[
12.4492438974174,
0.399045860054351,
6.48808803787589
],
[
0.03337273928880301,
6.22406522173091,
12.2046258510071
],
[
0.221973683255394,
6.51123110115242,
5.87469780639693
],
[
6.5663... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__40"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_b300428af19b134310820bc02 | b300428af19b134310820bc027ba6b45eb8384ae33a4f1baeff809839e06b22c18aa07e6141154474f47d4a4f46c54030db5cdbf0f4f15c599375c8e4db42c69 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.054973 | [
[
-0.293865415016047,
0.419016166042649,
0.12132536274708
],
[
0.07674632887723039,
0.308468820096678,
-0.323515943070426
],
[
-0.04891453562960271,
-0.004117291899547017,
0.236171681956208
],
[
-0.402294617335674,
-0.232437595186767,
-0.176608074429418
... | [
[
-0.0003684664407133091,
-0.000980031126616668,
0.0009606612143921693
],
[
-0.000980031126616668,
-0.0010357569022314249,
0.00113571222918864
],
[
0.0009606612143921693,
0.00113571222918864,
-0.0020500111335427997
]
] | false | null | null | null | null | null | 0.95349 | 0.430137 | null | CO_025f77a4886eed3b3157bf805 | 025f77a4886eed3b3157bf8057548a12c0aedaefa3adaa4762fca9790240010c187e53aca23229953383af150ed690100d57a4cff281bfae409cd1683b16bccd | b30b6c5368f039a64df427728d0ee3f94cb4d83ee0f5e93a3578ba7c98731ea047bf673adf569e63d27697a682f26ba86727ca032a84c8f10ed62c8d46c73c7d | [
[
12.5769075709493,
0.290919323827791,
-0.149423153557853
],
[
1.553614506653913e-14,
12.8027735878754,
-0.677729066136098
],
[
1.135008512635886e-14,
-1.355680182771804e-13,
12.5448774912796
]
] | [
[
0.338593892906317,
12.5293577004904,
11.8746869543242
],
[
12.4537822571168,
0.436910928145298,
6.46365461532094
],
[
0.0127268890631667,
6.23161040575451,
12.1675933335012
],
[
0.239682737784934,
6.49946100821668,
5.86178071085312
],
[
6.6015744... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__41"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_2b164585b533f670126363582 | 2b164585b533f6701263635825e6be392c6f39c87196a488e93a51205f169c3b82ff7e8f3d2ff903106538dfd32ed8f422152fe46d53c5bf4750f54af28d01de | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.995192 | [
[
-0.27761961727479,
0.781508414229477,
-0.02086094793935085
],
[
0.002143599141409051,
0.236039285729339,
-0.357708601112305
],
[
0.237293589827072,
-0.106387279948543,
0.314432683308701
],
[
-0.41529836503485,
-0.171708322665438,
-0.273436051530018
],
... | [
[
-0.0004250703499139769,
-0.0010858148424622237,
0.0011264724236038734
],
[
-0.0010858148424622237,
-0.00030106138533947147,
0.0009665209121318867
],
[
0.0011264724236038734,
0.0009665209121318867,
-0.001709203440835972
]
] | false | null | null | null | null | null | 0.981032 | 0.444618 | null | CO_74104559dd1aa6860c87afd84 | 74104559dd1aa6860c87afd84bbccf52de19bb53646e6399f1e6b07268bacdb219bedcda8797c5ff3cf2103d0fda2aa4f93e9138cca6b2f0bdc4c9ee9b24ab32 | a47f3983adabe76930ff8de297dd0cc1417e099ffa485a9efffeb01bf0b9a50762c13714f8feb45a02f4b2753ad656fb0d48da8f83e678cc90afaf42a64a44bb | [
[
12.580051414318,
0.297262971886188,
-0.168674487112503
],
[
1.217973310323674e-14,
12.7827901952761,
-0.693608380740421
],
[
1.079877024808738e-14,
-1.366456183202705e-13,
12.5406034391962
]
] | [
[
0.400727839865693,
12.5012529304972,
11.833057702588
],
[
12.4529640645927,
0.492607461342951,
6.42000608199949
],
[
12.5651748719574,
6.53627386799155,
11.9655670097943
],
[
0.259212204083537,
6.46717268465368,
5.84761228595094
],
[
6.6717236256... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__42"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_694b91538e5bb04e1324eb317 | 694b91538e5bb04e1324eb317a836e9e5a45b916bcbfda836e96b4ba946682545a4ab6a77fa242806aad47ac1f278dc061f75ad3ec709541065b5651f9d408fe | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.938653 | [
[
-0.280183375962187,
0.988106461017109,
-0.0978830000642654
],
[
-0.04524182555625311,
0.183211414607711,
-0.335378450385113
],
[
0.400163964390741,
-0.165323479911009,
0.34736554205594
],
[
-0.393999350704503,
-0.14683688499946,
-0.334175440992007
],
... | [
[
-0.0003962587658009571,
-0.0011276921259153229,
0.0011653129742736788
],
[
-0.0011276921259153229,
-0.0000756728663386523,
0.0008572962644752817
],
[
0.0011653129742736788,
0.0008572962644752817,
-0.0014646702098314692
]
] | false | null | null | null | null | null | 1.031716 | 0.456155 | null | CO_c7734c9c5c141a7963644ebcd | c7734c9c5c141a7963644ebcd34ac1033c0d6dab8e17ae57ecfb13c2efa8c047e4428113e5805dadf274866d1cfebc5ac76f80e54978d89f139a2ab62438e332 | dd62e8bb1802bbef0bc9ab9107257b99588744aaed6ef32c074528b5b48e2602ae2033c9ec4ef69110a22c12ebaea482bae13694d2fc305da674ab70b551fa8a | [
[
12.5827047892056,
0.300097545047351,
-0.177065366103498
],
[
2.325715569057127e-14,
12.7745278079976,
-0.697864615707597
],
[
1.903579971815736e-15,
-1.490775430473027e-13,
12.539592116519
]
] | [
[
0.428625944251262,
12.4910231385807,
11.8199940385951
],
[
12.4601885982628,
0.521876248370823,
6.39174895952084
],
[
12.553739312379,
6.54198618344638,
11.9452494283392
],
[
0.263605679453107,
6.45523674481093,
5.84802671643724
],
[
6.7219628998... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__43"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_c5c8cbe9d194a77e79542ee76 | c5c8cbe9d194a77e79542ee76af4e1d5f2c6afd526fa6547ab4a4bf3e2c41d6179772712a9eadf760fd804d5afaa503f962cd385f1a11da79f6190f13aa46227 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.788356 | [
[
-0.373095438945174,
1.35217780880164,
-0.21362171481217
],
[
-0.152842530305553,
0.05604892462883842,
-0.248256320074176
],
[
0.806887335338344,
-0.28448459882286,
0.396956967312876
],
[
-0.331487444096025,
-0.114593125207311,
-0.455978255329488
],
[... | [
[
0.00024294463328192637,
-0.001238747110392631,
0.0012135718384662627
],
[
-0.001238747110392631,
0.000058722284458798135,
0.0005717224499339088
],
[
0.0012135718384662627,
0.0005717224499339088,
-0.0007392673158535019
]
] | false | null | null | null | null | null | 1.41888 | 0.493965 | null | CO_10fb124bc45917b5b269e2f0f | 10fb124bc45917b5b269e2f0f5cacfca6a9050d32ca0263bc85b9c488f743272df501ed0509acd1195b930b7e310907c4886e70e2f95e66d197d67776e6b10d5 | 1d8da13b9e41e76361ad587eb673c6a20650c09a98880fb613b745816af0cc94d53998272e96b2b2a8f35377a03f13345985ce472f7f1b38f01e84e73935ae4f | [
[
12.5853747207345,
0.301926446080317,
-0.191856363514954
],
[
2.543744407079749e-14,
12.7551644739249,
-0.705261736522623
],
[
5.805327596015988e-15,
-1.590044150863171e-13,
12.5410657269622
]
] | [
[
0.481567327337041,
12.4696666897885,
11.7941026381209
],
[
12.4649244703076,
0.568855200120127,
6.32785793692175
],
[
12.5285007822938,
6.55342036090254,
11.9131476851381
],
[
0.254765041461013,
6.43172366257562,
5.8528071806968
],
[
6.8255094746... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__44"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_d4d9c470a80f3bf07455fb716 | d4d9c470a80f3bf07455fb716e14a5e394ea1a323ab50af7c0fa4cf5c2bc38f71a4ec89dcacdaf7b2163933e15b5e5a90ce596d3270dcfd2cc20843510bb875d | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.737773 | [
[
-0.518396681253236,
1.37105607890645,
-0.206558754083966
],
[
-0.197454441464088,
-0.07819970865821235,
-0.202365458306194
],
[
1.04983734838461,
-0.344794180472948,
0.402541409715842
],
[
-0.318565159066957,
-0.05555863096121822,
-0.505586700583605
],... | [
[
0.0007610729623444086,
-0.0010875115988710226,
0.001219286630478368
],
[
-0.0010875115988710226,
-0.00024254676829532165,
0.0004814535932720015
],
[
0.001219286630478368,
0.0004814535932720015,
-0.00032144333965572117
]
] | false | null | null | null | null | null | 1.480269 | 0.508679 | null | CO_55841f3b9102fabb447ca898f | 55841f3b9102fabb447ca898fdd04e12f5a04970d937a2b7f179cda32ad878ea6107a6b2163e7f4912d7e7bcdc34b3cc7a1c6fc3feba7d7aa252ae9e57381b72 | c632da81d6d32ae85fd4ba2538033b848f7b98c669bfcd492bfd5765ff9c2a477ec0670d964f9ebde00fea15db47789ea4238ac2cf2887fd03423a5c8ad720a8 | [
[
12.5883602093064,
0.293524960804857,
-0.200212501414141
],
[
3.037307655116417e-14,
12.739782768291,
-0.713828491158152
],
[
3.291447776986933e-16,
-1.669820187297945e-13,
12.5471262059715
]
] | [
[
0.51053673263645,
12.4722962554862,
11.7781810420046
],
[
12.4495980212973,
0.598937145931432,
6.29392097367098
],
[
12.5204995004335,
6.53905098167153,
11.9021114010248
],
[
0.24790722730273,
6.40200567758757,
5.85569163726731
],
[
6.89990376684... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__45"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_06eb3eb22c8639ade8b517fbc | 06eb3eb22c8639ade8b517fbc7944cbeb9d56656e28f2d693e906df39a51f7563da6ac8455d705fc67cfbfc2150c172418cd5107de2f54941d66b36cef25dd11 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.85217 | [
[
-0.838071688944246,
1.01818130147688,
-0.07601542450926914
],
[
-0.229945081819977,
-0.305162773682377,
-0.163124453175216
],
[
0.933905041894565,
-0.290646611025579,
0.370578747082168
],
[
-0.336640943972372,
0.05590050885191303,
-0.531185218163814
],... | [
[
0.0011964149245481239,
-0.0007738835690660392,
0.0010443871763259598
],
[
-0.0007738835690660392,
-0.0008608691349630072,
0.00033870497876716183
],
[
0.0010443871763259598,
0.00033870497876716183,
-0.0002690484595421735
]
] | false | null | null | null | null | null | 1.320922 | 0.478833 | null | CO_0e928100dfbe47b5d6521e4a3 | 0e928100dfbe47b5d6521e4a361eba3f08a996e2b8d3896eb59b864f9fb9d04299dd034bffdb18886cb529eb7af52623564bd405ce7b804069e5e24c3ee8e144 | 788c3be1699631718c44ba550a714a97a36c664c64bbd5130dae9ab7bd8c246b124fa5b300f3248c695e6473a9635beb9a495d5cbc1b968d365f7fbd03a5a8f0 | [
[
12.5948874384786,
0.291391277338183,
-0.203177452796504
],
[
2.41294871112929e-14,
12.7207902571836,
-0.724835695581193
],
[
6.035239820441029e-16,
-1.715855626511727e-13,
12.5594150198539
]
] | [
[
0.544453563309836,
12.5010667560761,
11.7561485849478
],
[
12.4217870033539,
0.639702022188983,
6.26056930555879
],
[
12.5313513074536,
6.51989030594292,
11.9112375095343
],
[
0.242658680864282,
6.35445135530702,
5.85555841102353
],
[
6.971613225... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__46"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_7e5f8e4b46e6e0e477e6323ac | 7e5f8e4b46e6e0e477e6323acd69e1e91491f556467c488cdc053755f045473dcea7874b0fc594a6fd1f73dab356a85748f4629421aaf5a8a0a03d66550f70f3 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.978175 | [
[
-1.09417957004252,
0.51267959570877,
-0.01360430339933903
],
[
-0.169290375403896,
-0.560246093981627,
-0.17706886577421
],
[
0.46154712468405,
-0.187593170425738,
0.25722419740122
],
[
-0.369945842695891,
0.194595651502322,
-0.451402657212139
],
[
... | [
[
0.0009425105670252146,
-0.0004532774317643083,
0.0008750738778020184
],
[
-0.0004532774317643083,
-0.0015126577024747146,
0.00037776083329701216
],
[
0.0008750738778020184,
0.00037776083329701216,
-0.0005575991681852203
]
] | false | null | null | null | null | null | 1.20841 | 0.445488 | null | CO_20ce2054b93c1ecf16bdaf10d | 20ce2054b93c1ecf16bdaf10d21abfcae5fbe294555c89c8b628caee80e640ea5d5677dfaede7f8f10e875bbcd2cf78acb2b3745ed9dbf213bd29bc1783015be | 83f0dae842f05d877d514acf874e14a064e67621ef780a82cdd06ed89d61b9a8cc5b8c0a0a654083c0cfa97f81760df900bf8dd232695045adb1992a8a298f1c | [
[
12.6101791310522,
0.292572988362212,
-0.207574221429218
],
[
2.350858632469547e-14,
12.7060885073014,
-0.727682420773487
],
[
-3.5859758575509e-15,
-1.696385001211843e-13,
12.5719167925936
]
] | [
[
0.561525696092658,
12.5569535738399,
11.7505899137242
],
[
12.3925464765686,
0.671173176119612,
6.239904961444
],
[
12.5786542457788,
6.50276172615044,
11.9425499972743
],
[
0.239781154184007,
6.30179984033554,
5.84996361606432
],
[
7.03707300738... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__47"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_6590750f00302dc6c5519cba4 | 6590750f00302dc6c5519cba40eafdd03e60a1b6a6f006b6838c533eb70d35e0f2698aea8b9fb6191a36b082ae13f2990314ce3caa3b8e7f19690a3d236a4696 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.043116 | [
[
-1.10826770905323,
0.0386990394309021,
0.02335597692672447
],
[
-0.09002587063951123,
-0.720931594288874,
-0.211698770152893
],
[
0.0253575555423803,
0.03656496870574042,
0.102574087670125
],
[
-0.390407225370356,
0.303035636965274,
-0.302135897212942
... | [
[
0.0005266440396523942,
-0.0001382074839472074,
0.000775356073289058
],
[
-0.0001382074839472074,
-0.0019687368377480758,
0.0004139668283473645
],
[
0.000775356073289058,
0.0004139668283473645,
-0.0010926929723559852
]
] | false | null | null | null | null | null | 1.181787 | 0.424355 | null | CO_2e8873d2433619deaf39deef8 | 2e8873d2433619deaf39deef8ae1c77ee7f4b1fe76d88df88206d0fffdf672e1a1effd920d1591f91dd38be94e567c32043fbb723fc0bf9935b60d489fef34e4 | e89e75bd4e823c62b956641714fbdcea632631e86fd6d3bc37dd1e5d38f710ee4ba1605e1caa957cb2d81e43b3c02f0509202c054e8255b1c65ac92a87038718 | [
[
12.6260408723069,
0.288514119022028,
-0.212178170520492
],
[
1.863982533770806e-14,
12.6967952346061,
-0.725665158179457
],
[
-2.14285881871703e-16,
-1.895660700339846e-13,
12.5759703707088
]
] | [
[
0.572565547188939,
12.6364081738541,
11.7464581307155
],
[
12.3655351287163,
0.684012909262543,
6.22145689005921
],
[
0.01432849213224998,
6.17759821068932,
12.1927094005476
],
[
0.236733324357804,
6.25225659773962,
5.83553297444053
],
[
7.094317... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__48"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_ceb0f3de146b6258186a7a837 | ceb0f3de146b6258186a7a837386221d44454477f36bf1c74ab0f6972a1f09aa5b9c950c940ab01218bc12f31f70e33f4e5af18b4e2b98a984d2721f753b80bf | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.05747 | [
[
-0.945643580902974,
-0.209898372432938,
0.003467551364011591
],
[
-0.05614508652051822,
-0.713960719213897,
-0.222895067359532
],
[
-0.128406786581756,
0.199493765922581,
0.02583974362388093
],
[
-0.387543715287638,
0.365254208809789,
-0.225575119483735
... | [
[
0.00021767877532060667,
0.00002262565598569339,
0.0007866056380624725
],
[
0.00002262565598569339,
-0.0021057500368839672,
0.0004142451007682661
],
[
0.0007866056380624725,
0.0004142451007682661,
-0.0014822560548190843
]
] | false | null | null | null | null | null | 1.178673 | 0.422045 | null | CO_1018036addc059ad7cd8c3477 | 1018036addc059ad7cd8c3477a513d72d2727ffc1f5ca2f3c69d612afabbc3d94ff21849f483ec08c51a058c14f1527aa91d380e08cc8757e78517b2a3529fcf | da0aa3b4955e3313619eba276417d1a63608f9a243301d4b66be36690a588611777112fcb2bda36843ca22a6a6f09f35cdc9a9ffac44a75fc569132d0da6b996 | [
[
12.6364057942299,
0.284739775458999,
-0.213361828504185
],
[
2.414367137296926e-14,
12.6944783414228,
-0.729582613820963
],
[
-5.246592539218681e-15,
-1.820230586718339e-13,
12.582755924768
]
] | [
[
0.573105144691823,
12.6979884145557,
11.742152412092
],
[
12.3521068276117,
0.676787977502413,
6.21350812929442
],
[
0.04172937120289891,
6.16433564200045,
12.2169369305974
],
[
0.232536299521179,
6.22286549037039,
5.83262765305571
],
[
7.1400688... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__49"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_20fc0ae698cc0fc7e753b91e4 | 20fc0ae698cc0fc7e753b91e41ee6293de20b1fe1cf6efe35101b8bf8e18407b5a1d507a8b0a40b975ded20014551f40173789081c7cb4eff02e100c01c45389 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -116.007876 | [
[
-0.659284439446212,
-0.422112702655562,
-0.06495924618487882
],
[
0.02058040648292101,
-0.652715372588774,
-0.207352524406128
],
[
-0.208117885696885,
0.373538058329738,
-0.08932132826768145
],
[
-0.321528983142778,
0.469767459519929,
-0.134375709929984
... | [
[
-0.00013123156028951025,
0.0003101572108156355,
0.0008979777009183718
],
[
0.0003101572108156355,
-0.0018300992066941726,
0.00031167069008286645
],
[
0.0008979777009183718,
0.00031167069008286645,
-0.0018772025138052433
]
] | false | null | null | null | null | null | 0.967258 | 0.421615 | null | CO_1973f5b2d7d32ea6768d77135 | 1973f5b2d7d32ea6768d7713513d2478e4868b980cbee8e44a43f92bfb5425bba003fe2385f97c88325f0fc67fc3df6d932aebbc295ac67058844510e26d4a9f | 49031cfd660a80bc2b8911d8302071168abbf5d3c689638c62db8b360ab818a7ba9ca4fcc3ffcc9a3d9883dc27d3cc431836f2e291f83da3d159e1de30027ee7 | [
[
12.6515556781724,
0.278329159832747,
-0.222000956014234
],
[
1.985810261953269e-13,
12.6888481281516,
-0.735698488465384
],
[
1.861226166249555e-13,
-2.977576549345551e-13,
12.5954736599733
]
] | [
[
0.567307610466494,
0.08405157849052267,
12.4795089901287
],
[
12.329704022248,
0.652752467145155,
6.187017934786
],
[
0.07142584095513045,
6.14719859713001,
-0.331401204758495
],
[
0.220602421110021,
6.17764326692065,
5.83368987381815
],
[
7.2105... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__50"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_fd71e053e04bfb65ccfb9b4b3 | fd71e053e04bfb65ccfb9b4b3cd586e2d41e33057219a4743f78a56308f548c991051f82051745dd2c1903ee505843e8aa47e290fc3231ff74d34f1b9687fe7f | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.925674 | [
[
-0.454003311668914,
-0.548289115889657,
-0.117373764367687
],
[
0.115205069224338,
-0.618905139889992,
-0.184317764138649
],
[
-0.199351505931406,
0.473903005002773,
-0.259058794206019
],
[
-0.244839177353144,
0.620745094147045,
0.02923128419170583
],
... | [
[
-0.0002751922651095191,
0.00034171129252345226,
0.0009283880425623547
],
[
0.00034171129252345226,
-0.0012857678629051184,
0.00008891384114533887
],
[
0.0009283880425623547,
0.00008891384114533887,
-0.0019938537182003116
]
] | false | null | null | null | null | null | 1.025407 | 0.417417 | null | CO_7da9ee32043a47ad60ff33a9f | 7da9ee32043a47ad60ff33a9f1ebda7e31ee3e6ccf25a243da5e0b06accdc23645084f056e70822746ec0ba0ec4c588212b5ad3a0b4256e18eca5a05c7e33260 | 207f27e66a918e20ced93872ad3a165556e2e70d3743ddab143f26757e29fc990569f9c8916ea3ea3094e01cb3aa19b02e67dca3aa4b24bf08b2b56a92013d3a | [
[
12.6601322414399,
0.276272168400891,
-0.223503546706249
],
[
3.896801269729648e-13,
12.6839214177367,
-0.73695322325339
],
[
3.949156286486786e-13,
-4.222864282594372e-13,
12.6090818084906
]
] | [
[
0.558539280447582,
0.145467117547568,
12.4853467388572
],
[
12.30283121628,
0.633224835615637,
6.16501303350757
],
[
0.104415665860606,
6.13630356776594,
-0.294730955730528
],
[
0.204103109848905,
6.13316632067642,
5.82134666944806
],
[
7.2633641... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__51"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_570c2000a4e76a2b31b11978c | 570c2000a4e76a2b31b11978c4d5a6e91bb24d1c75fa7f663b19020761c881fdf46f164a8c2dd5e51f93a32144ac770806a9672747f014de2beb1a92daf2f3ee | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.925295 | [
[
-0.357531882925013,
-0.580983936829325,
-0.128566974243936
],
[
0.166050969477319,
-0.571616399139424,
-0.174479295399815
],
[
-0.195332115022017,
0.479929124968175,
-0.321224367939221
],
[
-0.223232020532107,
0.674345686834335,
0.06675449241923642
],
... | [
[
-0.0003695141292824144,
0.0002583887385038655,
0.0009699951324937284
],
[
0.0002583887385038655,
-0.001103479367694959,
-0.000013450851666867728
],
[
0.0009699951324937284,
-0.000013450851666867728,
-0.00194822782827586
]
] | false | null | null | null | null | null | 1.036206 | 0.409149 | null | CO_2cd1071fb2d12db5a23399ab7 | 2cd1071fb2d12db5a23399ab7d178077d87bca4012043a126d929d0d4b2d67253dc07f8032998a5fc3e15bf713b627dbd8135683bb33fad3fbd54191bf9f63f8 | f0f4f571023a56f7d3311e033c41c99197f180785ad63914bf34473636119cd878ed29368cfe4f77a49179e9cca60b3f0948e5a576edc11874dc2182af0b882a | [
[
12.6620223605945,
0.278758108194052,
-0.223312022475749
],
[
5.034442002931991e-13,
12.6818186191969,
-0.732228362013299
],
[
5.214808495456165e-13,
-4.908207219780201e-13,
12.6160454463358
]
] | [
[
0.551851980475364,
0.164227959182595,
12.4870715785533
],
[
12.2920846422743,
0.624298247086041,
6.16407151061933
],
[
0.121969689485144,
6.13373758185899,
-0.286613890126134
],
[
0.199332377378934,
6.12141471729552,
5.81813011065372
],
[
7.28058... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__52"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_1f1bdd488caba001584cb07e8 | 1f1bdd488caba001584cb07e8801ed1bf9d3f8c51bb8f89b86ec5cbcef4e5784d671a3bf38301d5a5143caf1a79024ad0ea1b6a16db0805fef4cc9fc04110947 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.890135 | [
[
-0.109672765608224,
-0.728315588176156,
-0.05763284891379039
],
[
0.259881421707537,
-0.412435545073349,
-0.153320749688628
],
[
-0.168913586710482,
0.541569586063936,
-0.508550685078494
],
[
-0.164966771846776,
0.750014009144978,
0.193340266638392
],
... | [
[
-0.00047373812854979843,
-0.00008216977665043395,
0.001021117464104261
],
[
-0.00008216977665043395,
-0.000712927151507565,
-0.0003524927330101127
],
[
0.001021117464104261,
-0.0003524927330101127,
-0.0016713397873090036
]
] | false | null | null | null | null | null | 1.063576 | 0.411778 | null | CO_2d99b3a6aec956e6329d2b09b | 2d99b3a6aec956e6329d2b09b538bd74840922a4f62f5f966b60064ec2ab9019135cf01fc6b6a3192b40e996a3b59dc8f120bd0fca77693adb9df1d367d871c8 | f2d25893c360a1f8f0b8e1c5de8db05a3bbc49ec01c1e6b1cf463272be02e7b0d33bda78da68adc412ac94fdd5a1f621202ed741698cab3da3e3c36c0f6133a2 | [
[
12.6689300516789,
0.286659558669618,
-0.229438693327094
],
[
5.112953905019739e-13,
12.6752293585,
-0.716115714628839
],
[
5.206864888479929e-13,
-4.69252170831398e-13,
12.6320854029886
]
] | [
[
0.519825660793169,
0.202361563206987,
12.4843090291165
],
[
12.2759104196932,
0.593650949115713,
6.15314791247964
],
[
0.158792492334462,
6.11113715289405,
-0.273787167761926
],
[
0.190079831990634,
6.10525593470889,
5.80746342227507
],
[
7.33296... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__53"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_55c1228e647ad8dc0366b6b93 | 55c1228e647ad8dc0366b6b93e560d6407b50745b0ef3426eb5df0a8dece18bee08d45f2290c1fda2e25413438665abb7bf05237765fa581af92d76ba154b1cf | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.762268 | [
[
0.05457796840396077,
-0.81586472415211,
0.05050156885130484
],
[
0.294427604292538,
-0.32808571614842,
-0.117268190636466
],
[
-0.208009832483499,
0.532177081017855,
-0.607518887194515
],
[
-0.152152481873794,
0.744975431175803,
0.28203109067964
],
[... | [
[
-0.00004333517153387676,
-0.0005154527605812965,
0.0010903662634527192
],
[
-0.0005154527605812965,
-0.00031489735823928336,
-0.0005576896023389964
],
[
0.0010903662634527192,
-0.0005576896023389964,
-0.0007717010692549858
]
] | false | null | null | null | null | null | 1.06601 | 0.447929 | null | CO_cbdea0f4367c60cc281806896 | cbdea0f4367c60cc28180689660d3b2e7d1373e319bcdfd24a8f100d9d58b47287691d3d8daf90e37b45c0720938745348545d55916cd1054e5a58c5895b5379 | b928b3806d8d12eb49b8d0afe37b3e298f77fecfdc557ec314a78be2bf746cfe2a0cd53119b5b6c3249c8534ec29633abdd01f9cc5133ffb8f424ca1ee93523d | [
[
12.6790250958882,
0.295633156145388,
-0.233086986440183
],
[
5.096197728647047e-13,
12.6726389760408,
-0.695622692902696
],
[
5.203591775591717e-13,
-4.716322609526701e-13,
12.6359829706156
]
] | [
[
0.491175221899652,
0.224218875168848,
12.4724745486123
],
[
12.2735956572596,
0.573405700141395,
6.13598062270226
],
[
0.186521480624273,
6.09335858970789,
-0.278715613968155
],
[
0.182584640663727,
6.10236117280037,
5.79537092575319
],
[
7.37679... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__54"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_5bc5d44d25cee7148997a4b3a | 5bc5d44d25cee7148997a4b3af1b32a76343c27f57f431055cf965d38a321fa98ae082ae121d619f6b46959a2c95ff7f2d2f493b547c6e8cdc887e48c9a52d9d | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.743225 | [
[
0.06846268956743218,
-0.814381930273441,
0.05359889704167643
],
[
0.299071839680049,
-0.323680437282631,
-0.115005502181517
],
[
-0.222536309059133,
0.524762705509099,
-0.612931163490425
],
[
-0.156857439628263,
0.742611049644252,
0.288718191087245
],
... | [
[
0.00003516196795529051,
-0.0005592086767886914,
0.0010984155042112758
],
[
-0.0005592086767886914,
-0.00030343928597816673,
-0.0005560543359649191
],
[
0.0010984155042112758,
-0.0005560543359649191,
-0.0006631250525354127
]
] | false | null | null | null | null | null | 1.073461 | 0.45188 | null | CO_8ba53561e1e933851a172979f | 8ba53561e1e933851a172979f4857f2752b9996553ef845ff1a363e0fc54d4503819c35a52e30aec6e5327475f1430af7c5ccdc005ee085f4eb8a8e4dbc01c75 | e57d4f34f8448dee1dd7f164a8cd7707ee5e2bd82e0084876b7a26667c0990333da087c87996f6915dab74579add8e53dc29b6ec8ea8eb0fb286929cd794b2e6 | [
[
12.679987058935,
0.296303672897103,
-0.2334877126213
],
[
5.101743561653212e-13,
12.6728413941921,
-0.693125044609636
],
[
5.22442053863749e-13,
-4.726933909311946e-13,
12.6359454972201
]
] | [
[
0.488439522681885,
0.225091300583249,
12.4722339900378
],
[
12.2726029975962,
0.57130913977351,
6.13344196907642
],
[
0.188627956781745,
6.09193275053969,
-0.279842481651707
],
[
0.181912510651872,
6.10244795944409,
5.79451443646138
],
[
7.381996... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__55"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_8b733f5091600a4ba7c046214 | 8b733f5091600a4ba7c046214fe549efa906ebf421a54aad74c47ed5547da52995feb89dbebc121322680d30b9e283144c98085528fd223b471e6b649aef0e8b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.605215 | [
[
0.143458246265621,
-0.651606124075713,
0.0303204327823382
],
[
0.27069326670472,
-0.238000254888952,
-0.0478765218395835
],
[
-0.556235410919442,
0.384000247982723,
-0.536832706732331
],
[
-0.272401294868917,
0.674130815933581,
0.281765434946447
],
[... | [
[
0.0009238670021846009,
-0.0008803665519201665,
0.001064447469978873
],
[
-0.0008803665519201665,
-0.0005416139538862132,
-0.00044135546436201877
],
[
0.001064447469978873,
-0.00044135546436201877,
0.00012485475545197396
]
] | false | null | null | null | null | null | 1.220974 | 0.489566 | null | CO_e60ff4c9c710ee4a1015a2cfe | e60ff4c9c710ee4a1015a2cfe82f3c402d00de23221ad280e0c3d6a0351759f59d80082e6038eb7df2614ad414319dcce398c4e11dd5dcbe06405207ce0d1d8d | 3323e016b963040a4c290ecd9444cb1247abd6b78dfcd36443da6cf96ab5e327f6813749c60d2279b1a857b021959f86870c29a25efd0b4ca9f2e84e0162fb57 | [
[
12.6903106988458,
0.3004690841965,
-0.23651755710412
],
[
5.034017885666156e-13,
12.6740550221586,
-0.665409543753217
],
[
5.242805217452581e-13,
-4.616275727394131e-13,
12.6383430860345
]
] | [
[
0.461308538054575,
0.219073909293054,
12.4843110610272
],
[
12.2735637397549,
0.55411235630927,
6.09456169438457
],
[
0.215064960870611,
6.09077781783632,
-0.301082100253321
],
[
0.176525424931544,
6.11441418522799,
5.79837578283005
],
[
7.430834... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__56"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_da73b34a68d0f4ed0cb15aa75 | da73b34a68d0f4ed0cb15aa754b0198804b54592edfb8bb2d9e0f7411e9094e2cee83674d1e14a446dbcd0751cafcbbe0f7f4bdfeca701b35b092d53397291c0 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.58519 | [
[
0.145850703528746,
-0.593720390951134,
0.02788879471503144
],
[
0.260889540728604,
-0.230829742307902,
-0.02769484537048282
],
[
-0.664233042289968,
0.339004090475556,
-0.514596256493344
],
[
-0.309779012053291,
0.641905710078493,
0.276895058023975
],
... | [
[
0.0011373319905207484,
-0.0009288631963179188,
0.0010655593673526472
],
[
-0.0009288631963179188,
-0.0006417431683379673,
-0.0004063029790540993
],
[
0.0010655593673526472,
-0.0004063029790540993,
0.00027599267507180756
]
] | false | null | null | null | null | null | 1.286377 | 0.493518 | null | CO_da34096452ec9377d2db7a1c4 | da34096452ec9377d2db7a1c44f7019887e0e171f4b1c14d95ace2f396ed11a17d8aa209003da47db552cbb03d7aff719f0dc74c5b923b2125ee9a13e4e27100 | fcf22d5d688c4d27b8e112a88876b091595c7ff324430d4c3bb3a5142d19d446ef1f42420dd7fbde963f889c9d59fd5916cc1323712565eadfe74cdadd13e5d8 | [
[
12.6914754542957,
0.30207690741963,
-0.238700963390995
],
[
5.026403693144499e-13,
12.6749707626894,
-0.659289267704392
],
[
5.244575619469751e-13,
-4.672155416061707e-13,
12.6392569806613
]
] | [
[
0.455405891208937,
0.214774766644252,
12.4882552866412
],
[
12.2746093421528,
0.551540982730692,
6.08421732087959
],
[
0.220789199193977,
6.09366098638933,
-0.304398913907686
],
[
0.176278135385517,
6.11846050596148,
5.80245543611588
],
[
7.43746... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__57"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_0e3cd88e3117d2233e542d41d | 0e3cd88e3117d2233e542d41d362c911831748b912ca48d5adeb1c1537d9a06588b7ba222469c549caedf0e9524e34e4e60c51e916b610c57605c45d482825e7 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.554823 | [
[
0.150049837535445,
-0.290218036660577,
-0.01144311038846166
],
[
0.237800958279364,
-0.186428307188263,
0.07903646548468952
],
[
-1.05370247319369,
0.123639691529015,
-0.40543484544608
],
[
-0.462145514182785,
0.434045597999533,
0.248611982882456
],
... | [
[
0.0013090479170103741,
-0.0011496428536499276,
0.0008792428790833472
],
[
-0.0011496428536499276,
-0.0014364374804005878,
-0.00010453362444216988
],
[
0.0008792428790833472,
-0.00010453362444216988,
0.0005301149271043869
]
] | false | null | null | null | null | null | 1.605218 | 0.50158 | null | CO_2a469756a98f05b0da0abb6f3 | 2a469756a98f05b0da0abb6f3522cc39f365a38d862d3d1141e7c02764f8bf3ee2f61ae2287afe2553b041710f849f5814fc4c8b2e94c543b1c137c24e2e9414 | f42ec914215704c7a4dc823bf4a0fb9fde32f09d50efd12f6f7a1a908db6190419062dd6bed5d7e361e5622f65e4b628574bccef575e20c52fc477c24f1cda35 | [
[
12.7005220710521,
0.3086476619013,
-0.241406844849769
],
[
4.999773481162836e-13,
12.6812770250151,
-0.634978243467101
],
[
5.280537287124458e-13,
-4.57414440459556e-13,
12.6470553352859
]
] | [
[
0.417728322047004,
0.181392574703891,
12.5169487336955
],
[
12.2725032984342,
0.529506336913693,
6.03201173178179
],
[
0.226027630700167,
6.11180882137899,
12.3228583701044
],
[
0.169959280144565,
6.15526715954754,
5.82641968416885
],
[
7.4585548... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__58"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_a69c7517370b4e42c7b31c91b | a69c7517370b4e42c7b31c91bd55ce813bf8dfb2be03b1bedd4f071f404f12348494d5540ea5ea515c2e4832b0a23e088636126002dcdf63c0df26afdd48534a | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.718596 | [
[
0.131554067720916,
-0.04383896307359496,
-0.03372273538448692
],
[
0.169713523951583,
-0.11408248720736,
0.176346278094987
],
[
-0.87656532764928,
-0.03642664304232329,
-0.302360791543865
],
[
-0.446581753003175,
0.183275022896788,
0.196102344725785
],... | [
[
0.00028910164140032933,
-0.001250132337927634,
0.0007301269268413169
],
[
-0.001250132337927634,
-0.002440570910104651,
0.00008005177591024053
],
[
0.0007301269268413169,
0.00008005177591024053,
-0.0004207633381133682
]
] | false | null | null | null | null | null | 1.366986 | 0.437027 | null | CO_d148ba3bf88efd69fef2a2888 | d148ba3bf88efd69fef2a2888ed2436c679651ead222505115cfd436a06bb246f178585ba86517743cabaa89add03897551ac345787ffb25808b73e785ed3571 | a312491a9a8496c5b6349e676ee594b860c00b93f920c7ed48560156ddfdbdc1435f310e27a256e085f7a1afc596e25d9aecb31522bb16e753c165d874af7ef7 | [
[
12.7166205435448,
0.318267705356943,
-0.236948531113035
],
[
5.067797358747213e-13,
12.6904881006358,
-0.606181297781229
],
[
5.278951692050824e-13,
-4.658259364663299e-13,
12.663342957891
]
] | [
[
0.390168664387051,
0.129421999398157,
12.555409618183
],
[
12.2773103012327,
0.496847570361509,
5.99919263883774
],
[
0.205769462347687,
6.13189212686322,
12.3145532862225
],
[
0.145342255417576,
6.21102414592701,
5.8611493151562
],
[
7.475488101... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__59"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_e88d71a8b0ffd5ad30ab9447c | e88d71a8b0ffd5ad30ab9447c53b6e252552c38b78a07ea00b161a54359f228df57ed483474f57209d8f572c6b9b3f8324809271bc947ee5ef4b46a8844a491b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.823635 | [
[
0.133948720130591,
0.118469049229917,
0.04886981465635877
],
[
0.147587535166609,
-0.08162244070702741,
0.221734975362647
],
[
-0.52896970858413,
-0.178407172143324,
-0.213373810801573
],
[
-0.335493780063475,
0.01309784715563055,
0.15657234464855
],
... | [
[
-0.0009306357631672104,
-0.0013231229685996802,
0.0004884432888386809
],
[
-0.0013231229685996802,
-0.002983909584486985,
0.00016013630717863053
],
[
0.0004884432888386809,
0.00016013630717863053,
-0.0014472138440451336
]
] | false | null | null | null | null | null | 0.959049 | 0.373698 | null | CO_ba7d30f3b8dc8fd22415b3a31 | ba7d30f3b8dc8fd22415b3a31b9cb05aa8d6868384f8ed3b11726d948664ee20b19295d3cc2fa969e2387d2272107c919aec08022f2c5dac13f0f2af17546ec7 | d8154ceb84f15a6f3549aed730b8f5e010730e44aad5ea1e60c1e52ce814158cffcbbb5486a9cad9f7e6ed4aa2940892d50f5fe980ef97969c752be6b0dd0e0b | [
[
12.7299954892837,
0.33195634414381,
-0.222205428083238
],
[
5.142414105455914e-13,
12.7008777953274,
-0.574597132219444
],
[
5.322410257043197e-13,
-4.571764858811669e-13,
12.6736608940725
]
] | [
[
0.37718177800779,
0.07276875760332524,
12.5825643172644
],
[
12.2779529232184,
0.479494366246832,
5.98231823048902
],
[
0.178918958760547,
6.14615145815721,
12.3093692368691
],
[
0.117016632643905,
6.25975149837599,
5.88585556877574
],
[
7.483485... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__60"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_e7bfd01f16a6292c185aa3a96 | e7bfd01f16a6292c185aa3a96898eb41b5303aef2e8f1151670747ef80742e0d22392faa3e3e1fa816e4d7da9d27be219a4c286c6bc503d42636729586b617d1 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.74796 | [
[
0.169993212167144,
0.282844880037999,
0.162137894164403
],
[
0.171698057524209,
-0.141091249749531,
0.325801872227041
],
[
-0.07941300770204102,
-0.332226325980381,
-0.12766168635466
],
[
-0.181556715707888,
-0.155424360251927,
0.110787870101533
],
[... | [
[
-0.002075128914011844,
-0.0013361939631599885,
0.00019634835455424718
],
[
-0.0013361939631599885,
-0.0028775006417755674,
0.00007555191703711322
],
[
0.00019634835455424718,
0.00007555191703711322,
-0.002179022290880117
]
] | false | null | null | null | null | null | 0.985133 | 0.355687 | null | CO_2779b0702df19c1efc78525f8 | 2779b0702df19c1efc78525f85855575d4c899e6d5273b6fdf29b438b365dbd2af9237078f18511e86daf1799f03029c559fea01da6df2b99cf74a93eb3e52bf | f091b62931cf746839a42b111fcc3502f56ea77926721b8cec490dd79e5a0efdcf95969b9b070594b4f839822608daa746a7cbb7081838f806f5e2b341cc1e24 | [
[
12.7401698178095,
0.340782937308082,
-0.192816825241162
],
[
5.231260870130731e-13,
12.7110882704469,
-0.53887816534034
],
[
5.21068689706543e-13,
-4.556395975766042e-13,
12.6845328966503
]
] | [
[
0.372385127999453,
0.01940103006549369,
12.5967076830452
],
[
12.2770773235538,
0.471796547535698,
5.96917597291656
],
[
0.150637578500573,
6.16627424787819,
12.3128073615975
],
[
0.09208379305313108,
6.32401965732241,
5.90695431557803
],
[
7.481... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__61"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_36ba17b931d0e071a4e6edc39 | 36ba17b931d0e071a4e6edc393d9d676a8171c09bdbec87e168c92c0d9e804f533f93da67b12a1cde130fef45165979430254499f6a9c0eccd9a50f5c17d3206 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.486069 | [
[
0.235019542883754,
0.420719453787649,
0.08698377764549907
],
[
0.147163002934503,
-0.220155454429146,
0.496122674957222
],
[
0.223489542970091,
-0.498119949117766,
-0.106210184036896
],
[
0.03293938653603021,
-0.372609271454635,
0.129289276123945
],
... | [
[
-0.0027802974723389376,
-0.0012085196912459029,
-0.00020543047155812985
],
[
-0.0012085196912459029,
-0.0025617016608378727,
-0.00008006083934052123
],
[
-0.00020543047155812985,
-0.00008006083934052123,
-0.0027378481484780196
]
] | false | null | null | null | null | null | 0.887833 | 0.390163 | null | CO_9e459c3ce838ea8636f1b6023 | 9e459c3ce838ea8636f1b60231afe7ebfdf64f81c115e4a86f06f3b62661637f861f796cd444501efa134d5ab3ee549ff3fcf52d9d125ad28efcd884aee5fa71 | f7fe364a3fb706cf00843659d76ec74f11798f1ebcc00ba309344d359906fca4cfcbca4756fe613f9bacaa22571b585ea645563316ae7a43cdc17de59148e403 | [
[
12.7586082176402,
0.341730523715057,
-0.167817073924526
],
[
5.190850191309409e-13,
12.7241140528979,
-0.511886606632641
],
[
5.234158307425072e-13,
-4.559250889930963e-13,
12.6939446961106
]
] | [
[
0.369695590022691,
12.6870601107506,
12.0894641251942
],
[
12.2979693964625,
0.455286258822771,
5.93038855871589
],
[
0.144118800112177,
6.18322735268727,
12.3243903476042
],
[
0.06284743703492345,
6.39224474202561,
5.91316715895482
],
[
7.476555... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__62"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_eb8384263b42116ab08072575 | eb8384263b42116ab08072575c6e4213c5525bcd00934b7b895f777abd7fce80d7f8ab89a7419d7b4a7d83d0d3f14a222ffb72ed7929af064dfadcb0949f5b79 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.246845 | [
[
0.294507249825075,
0.476332955475647,
-0.0340378591795393
],
[
0.117705665242046,
-0.287972760223458,
0.618293593216879
],
[
0.347804797274883,
-0.608350838130199,
-0.07902134466029516
],
[
0.200037214595959,
-0.514042142290465,
0.137198129297928
],
... | [
[
-0.0029871635384921104,
-0.0010618033212393759,
-0.0004747435227135734
],
[
-0.0010618033212393759,
-0.0022969237897022495,
-0.00018882963116384466
],
[
-0.0004747435227135734,
-0.00018882963116384466,
-0.002878291754989782
]
] | false | null | null | null | null | null | 0.831559 | 0.435243 | null | CO_9c4a1d0f11f016f2b43b0d92b | 9c4a1d0f11f016f2b43b0d92b9a7d2fff852d98b6cb2bb5902517a94e8ea9adb45b87f950db1b4e1fa0d3e325f04e90cdafe5f933d54d244e1ba367bbc58efe2 | 38db3b3e40565b4f147f09e716d485cdb86b0bfb1104cf03d32cce25509ca0e619815b1c9e0ac4b59d69110f0356a59ceb0c77c781fb503db3ff0b24eccf2467 | [
[
12.7705936325376,
0.337715387955211,
-0.157842289485607
],
[
5.211303277699101e-13,
12.7300660266457,
-0.501247029511485
],
[
5.251815498725698e-13,
-4.595662842814253e-13,
12.7026669430852
]
] | [
[
0.361391180641168,
12.6573208379202,
12.1046538139847
],
[
12.3146849507537,
0.43955341407374,
5.903839836343
],
[
0.14527858531082,
6.19473521969915,
12.3283680628726
],
[
0.04140615264471483,
6.4370132905098,
5.9181385626856
],
[
7.469837210270... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__63"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_dc1f6210019115312758992a8 | dc1f6210019115312758992a8b75aaa3bc350779f40528c126d0abbdadfa8d9d6e5801972495eba9d801ee0eb336e7ca2d450ca73fe636139a0d13c100378438 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.845898 | [
[
0.454078135495049,
0.593601465269185,
-0.208386409708287
],
[
0.04435486615331704,
-0.42730854129832,
0.667609996620424
],
[
0.471400106447034,
-0.767895869257641,
-0.04950032775888764
],
[
0.444454367691692,
-0.670749327994639,
0.148739296237756
],
... | [
[
-0.002655537666680069,
-0.0008837261705925837,
-0.000782618033102515
],
[
-0.0008837261705925837,
-0.0017923973640946917,
-0.0002752178836307053
],
[
-0.000782618033102515,
-0.0002752178836307053,
-0.0027336441611256223
]
] | false | null | null | null | null | null | 1.048481 | 0.499965 | null | CO_447cac548bcc124f8dd44455b | 447cac548bcc124f8dd44455b0a141daa9f6b24eb6d87ee25e673ba15c79a0c1d6d19a3585e95f3b0b5e46eb510ffd0dfe381390abfbe1c4011e30621c48e2ff | 0d8a0d70ff32bd11d28b2e178ed9c9718b7a3d5e6bafdca11b18057140472d4ad7049d92b5ad140fb16651a201c1ca520b142e61cabe68b1200483de0a4c9454 | [
[
12.7790288018624,
0.319595999301484,
-0.147184245633782
],
[
5.392699579760404e-13,
12.7308363083939,
-0.489242962337414
],
[
5.005845152536353e-13,
-4.572667338664831e-13,
12.714314568073
]
] | [
[
0.332970201266704,
12.6013845295635,
12.1195378808602
],
[
12.3335359743456,
0.387559012201973,
5.8785251265628
],
[
0.153564280535906,
6.20645894259751,
12.3376930150849
],
[
0.006957782440311034,
6.49219875323719,
5.93212525839438
],
[
7.471928... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__64"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_714647efde6469a0174718354 | 714647efde6469a0174718354609244c32e3ea4db51fdd543deeaee91d7a5b123b45b76cb7ada81134dcf5f871c4dbcac80587de276130911a31ecf14e22ff74 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.442804 | [
[
0.557739307075629,
0.682810323718244,
-0.422408316018115
],
[
-0.04839102792707482,
-0.548284702708028,
0.579057053048302
],
[
0.498306158182061,
-0.872211500334048,
-0.06544743872201274
],
[
0.583237653164683,
-0.707093295109677,
0.142554387815601
],
... | [
[
-0.0019418447903495337,
-0.0007306941926736048,
-0.000984521501481012
],
[
-0.0007306941926736048,
-0.0012865079171045287,
-0.00022495523339083356
],
[
-0.000984521501481012,
-0.00022495523339083356,
-0.0027382621934284876
]
] | false | null | null | null | null | null | 1.281814 | 0.562151 | null | CO_86b0c77c488ea107125955f67 | 86b0c77c488ea107125955f67670adfea1a8f0d25472ca85907c6dc2d313bfc0fe7fbb849448f897b8c9c61b8dc99f9e3f97fed5bde312cc158c9ddc6d097b83 | 16ae86af8798292a257af6f2b01477dc3b2ca975c53ba39d7134c428fb450fb5aaae1d43199431cf8090b879042465f2dd0eba828aa6553376ae8ba1d2f9161f | [
[
12.7767405242201,
0.289389178640388,
-0.131911262426125
],
[
5.307324121734005e-13,
12.7314557096905,
-0.473150019974587
],
[
5.05647734202352e-13,
-4.542804431404022e-13,
12.7282480089236
]
] | [
[
0.303917915511024,
12.5528862409043,
12.1503080897702
],
[
12.3457603379151,
0.323445988973022,
5.87958523132742
],
[
0.165509969605382,
6.22023353900603,
12.359043083165
],
[
12.7495587482161,
6.80582270670234,
5.82158932758581
],
[
7.4639488201... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__65"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_65232fa8d8b1eda161acf7360 | 65232fa8d8b1eda161acf736058e689b6660ecacee34702b065072b99cae7f869b2720bc14be4b6dfb1130339313be98a8c0cc07af3003d5be619e88425352c4 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.37178 | [
[
0.56029265409136,
0.688972941082044,
-0.449125646311516
],
[
-0.06095890284014262,
-0.569905573731065,
0.535837015441936
],
[
0.496197243224905,
-0.879907865197719,
-0.06772142809626802
],
[
0.591548548917702,
-0.710345276586241,
0.142415830605232
],
... | [
[
-0.0018202183564353133,
-0.0007118867440664817,
-0.000988452195491124
],
[
-0.0007118867440664817,
-0.0011660235273270568,
-0.00020576404508263128
],
[
-0.000988452195491124,
-0.00020576404508263128,
-0.0027519704893853737
]
] | false | null | null | null | null | null | 1.291213 | 0.575186 | null | CO_19502a662205d60282932b8bf | 19502a662205d60282932b8bf96e55aca98afad93e5ddf2da6bc1153687db5c4a85ebc80636c5db7d8ee8d9ac86bbf6c2ba9797aabfbbe5948b6fc2eb3dbcd52 | 6b93260de5fda4921e717451a19b9729e5a230a5c2bd19fc61cd95d8635d020dbe697813351c114cad9d2e81869b09f47c1a7175f24ac0831a5137a69a2de49c | [
[
12.7753037541378,
0.283156862144873,
-0.12873717085094
],
[
5.286645908213278e-13,
12.7317325404146,
-0.469725028910885
],
[
5.045973134863165e-13,
-4.532514751408597e-13,
12.7302157361005
]
] | [
[
0.300323568253934,
12.5456571348989,
12.1562939201991
],
[
12.3477928051661,
0.309741419559423,
5.88266002801604
],
[
0.169177922648135,
6.22089035202239,
12.3624503661301
],
[
12.7426855660599,
6.80282716763317,
5.82741828317447
],
[
7.461413908... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__66"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_3975fa6deb51530330bf7d358 | 3975fa6deb51530330bf7d3586310c1acdec71ff1719a717007843ecb23f39c750c820816e865f1c722bb57cab9ca1dc230fc80898a806e94942f94896ee3f98 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.149955 | [
[
0.476044545331581,
0.648605713152187,
-0.451744560671784
],
[
-0.117832165124589,
-0.531949754359138,
0.306313425286032
],
[
0.491044969276011,
-0.853716485948759,
-0.07207591805660007
],
[
0.627333360215112,
-0.741693672413592,
0.165691036063445
],
... | [
[
-0.0008714155026409371,
-0.0005917283650064219,
-0.0009802676264152675
],
[
-0.0005917283650064219,
-0.0005819351415556663,
0.00004775315307406271
],
[
-0.0009802676264152675,
0.00004775315307406271,
-0.002962528673700611
]
] | false | null | null | null | null | null | 1.13678 | 0.60867 | null | CO_81e95d6d240ce3b4b74ddca94 | 81e95d6d240ce3b4b74ddca944ce19a10fe1b4f0f74b079f527a5af0daa9402b8d5abb80e6788f543c3b5b6f69b20c76ed3ccbf96d3f4c093c91e94b392c6a23 | 9115745a10bd44141e5e2af993701b60efb5cb055c62508ef61459f6e4f48ce32402651efd6b7fd45bb156996ab0c1b33a3a79895eedfdae7e25f088adfe0d93 | [
[
12.765805706927,
0.251040588609856,
-0.112959875159356
],
[
5.365891019522362e-13,
12.7314254298167,
-0.456013364247951
],
[
4.95349617510337e-13,
-4.616329281347794e-13,
12.7389136693684
]
] | [
[
0.282672458909011,
12.5245620890112,
12.1579062830827
],
[
12.3582972472426,
12.96499220194,
5.44198625302088
],
[
0.207697521927998,
6.21722121052273,
12.3783211684008
],
[
12.7127670497443,
6.78893732325932,
5.84408098933932
],
[
7.438946270725... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__67"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_98e9bb95d18f03282691e41d3 | 98e9bb95d18f03282691e41d36b23f28c1924b941d5588fabb053da34cdbb94a7af8d95d71d42adef75419ee7f97fb48527e0fe1a3a88bda541290048a2fbcfd | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.136149 | [
[
0.392027125377279,
0.603632451443458,
-0.383001560895085
],
[
-0.149519171865193,
-0.501948077085561,
0.190858262305249
],
[
0.477195933863315,
-0.800485314488158,
-0.03968020588366102
],
[
0.621793358199137,
-0.741845226502396,
0.1661844324745
],
[
... | [
[
-0.0005938976246650941,
-0.0004853087036641292,
-0.000905088197144563
],
[
-0.0004853087036641292,
-0.0003505617838318529,
0.00018344652627580397
],
[
-0.000905088197144563,
0.00018344652627580397,
-0.002938388006969394
]
] | false | null | null | null | null | null | 1.103392 | 0.606542 | null | CO_4d02224f81f9d132198bd0979 | 4d02224f81f9d132198bd0979c9245f9ad603c4e3c87632db737fcaeba33f36832c797970be1435455a5a8f2092655bf19d101138a6f681662e4f840c833e887 | 820130ad695a557b7ed6df1f8694e00ac238b03a1fc5245a0f46342d7d294c6becfb61fd21b730f558595526b98a87f19f5207e9156fd001d80d8d9e04cfa611 | [
[
12.7619456940557,
0.233268807070007,
-0.109252474217204
],
[
5.335965675904851e-13,
12.7273000914013,
-0.452269873950198
],
[
4.994025523549175e-13,
-4.52647837873438e-13,
12.7415590824426
]
] | [
[
0.280325470144787,
12.5152440254687,
12.1453645390298
],
[
12.3653323587308,
12.9268205960339,
5.45282089327487
],
[
0.227608873526495,
6.20991819822867,
12.3799424542104
],
[
12.7053542332438,
6.77306302907286,
5.85035807266737
],
[
7.4271730288... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__68"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_843fdb3e67fd3f5b1613116b2 | 843fdb3e67fd3f5b1613116b2ccca88ebf74be36bf275cea2cdb41a999c21f9fa5ca13a3f79736821181b74ccd1e236b2929de6feb81cdf334ff67e61c8d4d3f | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.165466 | [
[
0.236587684504645,
0.471643238755776,
-0.22150931906987
],
[
-0.17775942149037,
-0.306745542965623,
0.01631937801717471
],
[
0.456873441847748,
-0.523526315086666,
0.135362866179618
],
[
0.594260886775269,
-0.671032249828513,
0.09920839274990864
],
[... | [
[
-0.000002037080795331957,
-0.00034741708207191186,
-0.0006257920282399618
],
[
-0.00034741708207191186,
0.00013667517324823894,
0.00046450913243123085
],
[
-0.0006257920282399618,
0.00046450913243123085,
-0.002963488170521893
]
] | false | null | null | null | null | null | 1.218192 | 0.594793 | null | CO_0f5f68ad282257097b05667a7 | 0f5f68ad282257097b05667a781b5bf37173407bbb508f72e560696f4545209c7d3e137ddb45f3492fceb2b250c5dc3dadcf7aa0bbf7ed92a4d21e07298b5cd9 | ba27543ce308060e7bc479bac91cd466563dc0e468f2c9420fe1b17d87fd7266e36548a43f707be7f908436f41818292aea9dfc976d3bdb16fe38c17b66ee376 | [
[
12.7532288522214,
0.189287775793283,
-0.118533103613626
],
[
5.319112470269718e-13,
12.7167057234899,
-0.435509942832407
],
[
4.969830926811572e-13,
-4.516813146921149e-13,
12.7446258230876
]
] | [
[
0.260525461063074,
12.494660436266,
12.1177339619056
],
[
12.3840425669936,
12.8332077405841,
5.47724149129856
],
[
0.270276285764183,
6.18381151312736,
12.3599317091155
],
[
12.6886195176815,
6.71985848798545,
5.85831963701187
],
[
7.40161025310... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__69"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_37d3a2d2756f7594ec5175e93 | 37d3a2d2756f7594ec5175e930b21c8125240bd298234ec74b4f048d6c0a2ebde8f11af5966925cb457656ea4d89d912beedf2e1b8c0117a2e0605f685dbdc2b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.175855 | [
[
0.197832857771953,
0.433942906351023,
-0.17361811197801
],
[
-0.176384592204692,
-0.235605731409126,
-0.00906659524399187
],
[
0.453442679684303,
-0.397168850516273,
0.195876358239114
],
[
0.582377029086372,
-0.639092253494835,
0.07525347439835121
],
... | [
[
0.00015049154222019902,
-0.0003340544854736586,
-0.0005158326912348333
],
[
-0.0003340544854736586,
0.0002718218854761808,
0.0005073157158159494
],
[
-0.0005158326912348333,
0.0005073157158159494,
-0.0029625346216921155
]
] | false | null | null | null | null | null | 1.24327 | 0.595642 | null | CO_0cf6051e35174df50bd924cb4 | 0cf6051e35174df50bd924cb4f234dccb0c0edf3a9012803c89404da4972bba7422377d52bd3c8eab7fd9c73bc83bcc189351fd2aea112b1bd58cb0208d2b94f | 5e69dc99c6b9fce3c603627c098941257e721ad71923004afccebade7947c8d05447550f95925a55796321e24addc79a8d92cd82d73144a121ee0915f6b4ef81 | [
[
12.7511296435923,
0.177781038539587,
-0.121469813576912
],
[
5.344994588022973e-13,
12.7139548427335,
-0.428004178665742
],
[
4.96274142813881e-13,
-4.505631790200495e-13,
12.7445198867824
]
] | [
[
0.256369286647445,
12.4891910904804,
12.111999834095
],
[
12.3874863094951,
12.8077267174634,
5.48819524114717
],
[
0.282015524093198,
6.17457834728354,
12.3496817817704
],
[
12.6789134336074,
6.70304390197761,
5.86460669834376
],
[
7.39487143821... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__70"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_82e9429984e942378e59b9b67 | 82e9429984e942378e59b9b67722b4d3489c8ce458d0907931b994b0f49b21d3e8ee3d6533af52c91d8762b7114ac054eefc751e62b6fd92ff883200d7c368ce | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.287393 | [
[
0.101222591161405,
0.332559013061707,
0.003457482445169634
],
[
-0.155671964553638,
-0.02589745384958114,
-0.03821280689928036
],
[
0.422650485229761,
0.04174235487045511,
0.390601577208874
],
[
0.522527415874393,
-0.523858829226645,
0.005695383635648296... | [
[
0.00037060161930688434,
-0.00021792288572003362,
-0.00007706159550770048
],
[
-0.00021792288572003362,
0.0005899621834647177,
0.0006586449827159843
],
[
-0.00007706159550770048,
0.0006586449827159843,
-0.0029669215718253665
]
] | false | null | null | null | null | null | 1.253475 | 0.581826 | null | CO_dc876547db3e54e24bef869c7 | dc876547db3e54e24bef869c7f7cfdefa84679c3e8ab1968f7f8b5d9f4a4a8abd4f7713c8df3e7f4e99cb9e9fece9a5e97f28b640e05ada2fb15262286e4d091 | 556335d1c9a6923e8d076479e313b2843f00becf46023b8d153fc233411b48f6d730380474e4af9964e0492f76633909a9bc6d08de66bebdb0166ebe46a6a97c | [
[
12.7440108580823,
0.139247618763944,
-0.122085453980084
],
[
5.286985958587569e-13,
12.707858001184,
-0.399341111264518
],
[
5.000257779010787e-13,
-4.650837229704682e-13,
12.7431875359624
]
] | [
[
0.249018136253482,
12.4804047936095,
12.0953169039652
],
[
12.3952260478789,
12.7193774923303,
5.53851504573878
],
[
0.335052680889124,
6.14761480259547,
12.3316900978069
],
[
12.6494758655587,
6.6327095247364,
5.88308977917991
],
[
7.35670367291... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__71"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_53b313697077405b9d14dfa55 | 53b313697077405b9d14dfa55c7a9184aa2107d5ad21e3ed2e813b02f3062d7cf254582c0998c29d2f8762e27b6a4e96c8d6729768bd7bcf7cf98ae3ae56bace | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.477996 | [
[
0.05826280896422315,
0.306865928949158,
0.209259697937529
],
[
-0.214012314119664,
0.194443269390349,
-0.02435179072922739
],
[
0.283643940388584,
0.355386858569325,
0.480529448367258
],
[
0.408096021526237,
-0.454738223347135,
-0.03682216720176645
],
... | [
[
0.0004246868396231195,
0.000015484538024407384,
0.00042667414727628946
],
[
0.000015484538024407384,
0.0006438387205409096,
0.0006633356871083799
],
[
0.00042667414727628946,
0.0006633356871083799,
-0.003019467915022188
]
] | false | null | null | null | null | null | 1.162669 | 0.544989 | null | CO_1ebfd7b3f0cc728f30eb733f5 | 1ebfd7b3f0cc728f30eb733f591ea117a8c00812ad449748ee7c9f3217249e701c0bf9173225d19eb404340cfb9ad0b51c0c6ec1f14540105bb819617bda7454 | 074692b549a373fc169d36e2dbda93941154b3a7d8608b59f8a9e0819c4f117267a40bb82579e90bb25af60988feb5cbba70f30fb672d1e4be5b82b7b44b11a9 | [
[
12.7350556160403,
0.107664698969117,
-0.117120392859015
],
[
6.359397776986572e-13,
12.7056784571711,
-0.367018728080357
],
[
5.76013179627537e-13,
-5.114164317071603e-13,
12.7410424658708
]
] | [
[
0.230967459142652,
12.474626838903,
12.0773511206825
],
[
12.3967316160723,
12.6287213174697,
5.61624164345211
],
[
0.407461198354002,
6.12573909384254,
12.3249091711861
],
[
12.6145500998138,
6.57332748009436,
5.90453265328954
],
[
7.30379302388... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__72"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_d51f08e5da7aeb9a00c13f685 | d51f08e5da7aeb9a00c13f685f1e4614b045bda45f686f090fc27c13377166fd7e304ead5cb91e9988cc56effb74f53d913e37610a61133447d5d713436d7a1c | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.71546 | [
[
0.02647846959181699,
0.328231384220563,
0.434378548324509
],
[
-0.251066537216525,
0.342044224530483,
-0.01196206105784717
],
[
0.04922039989879247,
0.501100112471714,
0.448543494477391
],
[
0.257247458457864,
-0.399213043647127,
-0.04847441632737672
]... | [
[
0.0004774073129609925,
0.00024160308179414238,
0.0007969815697951234
],
[
0.00024160308179414238,
0.0003415728963618566,
0.0006712867410976455
],
[
0.0007969815697951234,
0.0006712867410976455,
-0.0031677434975448306
]
] | false | null | null | null | null | null | 1.047069 | 0.495347 | null | CO_dcffde5ac813994ec8e47a6ea | dcffde5ac813994ec8e47a6ea7dc9f33a08ddf77017a878d9ea684f7e720d1fd1d1b4eb9a59c874d583528c6287e83a11f0e4bc30fe7b5c079c4042728158e88 | 5f7a21d1ccf315bc241b17c343a2cf6e33dfe8348a02809c97e895ea0fde74089aaa29f85ac80be306af088b413e84f655f2bf228f63d6b61245fdefa0218943 | [
[
12.7210091872474,
0.08092620397846136,
-0.126162991849828
],
[
6.08372398661808e-13,
12.7074378910451,
-0.336217306617165
],
[
5.520317847284547e-13,
-4.82436603286523e-13,
12.7426140279193
]
] | [
[
0.205079103926904,
12.4726615700294,
12.0579292614728
],
[
12.4047726498553,
12.5476003147516,
5.68839172304224
],
[
0.472869097489295,
6.12169486390866,
12.331296754197
],
[
12.5765680115464,
6.51100250540937,
5.92085509031602
],
[
7.23832093601... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__73"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_8fe549caaaf3d6c961e3be944 | 8fe549caaaf3d6c961e3be9442c29e2a15aee36cc160651b42942cfe7ee056e5c261e624c6faf3fa55cbfc537f1fa95e59484cdb715671b7269ba1efb115e7f7 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.863339 | [
[
0.02418496027537728,
0.41268806140785,
0.630467259131225
],
[
-0.289637703000326,
0.381350471897545,
-0.02405339294143543
],
[
-0.214071036032757,
0.498810889038652,
0.375247860230484
],
[
0.130445645198058,
-0.394172547555749,
-0.06684021659476758
],
... | [
[
0.0004891991322813516,
0.0004507002176209267,
0.0010304657970972248
],
[
0.0004507002176209267,
0.00003298617599648917,
0.0005791306732107366
],
[
0.0010304657970972248,
0.0005791306732107366,
-0.0030776231468719424
]
] | false | null | null | null | null | null | 0.938822 | 0.45741 | null | CO_2c7e678963aae0cf7c150ba77 | 2c7e678963aae0cf7c150ba77a778a9a7187c369c21e5e2067857294abb524fb40421433c500aa7d5f1e9313214d6a7c93882bc0761eb82a2af4e08c3b76c10b | 2d315f299da57676f9f000c0523aed061fa72f1c6e3f4a9b6b36c71002fde27151f6df59508a62fc19d997b73380bd033f9550d7c16db4827ecd5c9c4ce842ed | [
[
12.7122076470096,
0.06114459394916862,
-0.139179173887146
],
[
6.121315439372739e-13,
12.7086693559389,
-0.306039934917384
],
[
5.518921984413386e-13,
-4.690784278192362e-13,
12.7459070807273
]
] | [
[
0.176909827921675,
12.4516787205317,
12.0492360184878
],
[
12.4210744631797,
12.4922184547661,
5.74942126628209
],
[
0.524114491602801,
6.1250026729824,
12.3363992379914
],
[
12.5305401848671,
6.45124656224541,
5.93669070639332
],
[
7.17170233117... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__74"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_cedcc6f5ed65438064660068e | cedcc6f5ed65438064660068ede5eb295126a034334720b45f8373b26500c49e8fa3449ee6445f5ef78fd8398bc7771457a9a3eb15b57cf261ec5a363448bbc5 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.935085 | [
[
-0.03773805672333934,
0.557570849815862,
0.741092498835817
],
[
-0.321280905568193,
0.351013124958044,
-0.03978643215948924
],
[
-0.563058569301063,
0.432582121917583,
0.280578980520542
],
[
-0.01413475770829172,
-0.359167986162948,
-0.08956975401301291
... | [
[
0.0007362796982466367,
0.0006073924809166164,
0.0013106294055344014
],
[
0.0006073924809166164,
-0.00021731665311389497,
0.0004901341827728354
],
[
0.0013106294055344014,
0.0004901341827728354,
-0.003161797695126672
]
] | false | null | null | null | null | null | 0.928185 | 0.437128 | null | CO_ac2065487d22f26aa6984b275 | ac2065487d22f26aa6984b275ee2313a6f223d0d3a12b6b2ed3c56bdb6e93c9926b585277b57ab42e3bbdcea16c326cd5acdb3d9e25425c000c1f15f8b381c73 | a177537bd1bbb83de2ac3d79ea92ee41a9d9f1f8673d2c01a16fb0a445e2f1db51d96a17bd2022e205744ebaf94c7e5c2ca7dac9d5bce58c6cc5bd043414ce5b | [
[
12.7034437427468,
0.04409140105135585,
-0.139704036141472
],
[
6.096798348695471e-13,
12.7089230317742,
-0.26724858737733
],
[
5.492571012849936e-13,
-4.512481637300825e-13,
12.7499451468827
]
] | [
[
0.166061789473426,
12.4121790012037,
12.0574840510798
],
[
12.4361664343294,
12.4515455763337,
5.83309688343307
],
[
0.584749470788105,
6.12313820461368,
12.3565714189115
],
[
12.4897182985515,
6.36821691296653,
5.98109167886
],
[
7.0954699031428... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__75"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_c27c21d81ca0d179675f3c3cc | c27c21d81ca0d179675f3c3cc2c31990f70191a50e372e1d8b1365ab16a2212624d0bbd9037d04ec1b3e8e4fd139e9b5a9525a6443e6405100be0b936aac91e5 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.909685 | [
[
-0.125364119364103,
0.698514774078308,
0.694940090966171
],
[
-0.295525125799298,
0.317870559779414,
-0.002417985569710302
],
[
-0.977757809583986,
0.339553506805107,
0.09907626810521362
],
[
-0.05279872275552093,
-0.365975976131449,
-0.06210199206983554... | [
[
0.0010695884290435216,
0.0005675181052906599,
0.0015096884718139
],
[
0.0005675181052906599,
-0.0007984968543778292,
0.0004334120174413233
],
[
0.0015096884718139,
0.0004334120174413233,
-0.0033935625742831273
]
] | false | null | null | null | null | null | 1.039771 | 0.454866 | null | CO_bc7797bbee54a84e3c0bb0898 | bc7797bbee54a84e3c0bb0898382988977f3795e5245986720153693d170e84a515949ad5993563264c7cda3300242810c2d899029e1bc00be9c03e3557aec33 | 727fd53a12114eb9bf6d0a581abd10128a4efafade681db99912711d19e6b0f5d6e096656b9a4ef73a59c7b835aa595eb89a5ad7bfbbc907b7dde0771ce7bec2 | [
[
12.6960657358887,
0.03715949377171535,
-0.124433368486622
],
[
6.214772082955334e-13,
12.7135856433847,
-0.234917067149548
],
[
5.594908360743714e-13,
-4.423151293439202e-13,
12.7527065355175
]
] | [
[
0.174532269031108,
12.388864505075,
12.0941452872874
],
[
12.4426569811085,
12.4148372783047,
5.93576574337281
],
[
0.645737173489808,
6.10655672922337,
12.3909391939117
],
[
12.4358418254639,
6.29655354391598,
6.03861177732147
],
[
7.03517425959... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__76"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_481f7325352c8b5bbfc93af62 | 481f7325352c8b5bbfc93af62c8387208c49a390e20ba75be2de3209545585c2c055b240de29d1666ceb8e52820bddc809895b4c38680cb5a90ddc1dcfe94b4f | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.840921 | [
[
-0.172617912331112,
0.769054068420546,
0.615948259820449
],
[
-0.278693964153864,
0.249991770281902,
0.03427443805228511
],
[
-1.138143183848,
0.235549337752063,
-0.01629873530918565
],
[
-0.00223994386733047,
-0.382942088938209,
-0.03296131338435616
]... | [
[
0.0014161374001888508,
0.0005703755388410684,
0.0016107798897816747
],
[
0.0005703755388410684,
-0.001108241722762698,
0.00035034854280366676
],
[
0.0016107798897816747,
0.00035034854280366676,
-0.0032251332795801895
]
] | false | null | null | null | null | null | 1.162376 | 0.471915 | null | CO_7fa88cf7d0cd7a7064816f130 | 7fa88cf7d0cd7a7064816f13047630464a43cd49b01c8f81beebb3fe1154b0735e7c5fb1434e1422640078d857f3e5887448ff6ff06dd1c2bef9769701848059 | 8e1c8db8d337ee3a5750492e7428b4e460ddcdc3d5ce570b44b1cf404da70f5f32d042374f27d84b69f58222689e24adbc840393d5c7ee4c3c755b4f4834d91f | [
[
12.6898632998918,
0.03379323668928359,
-0.105174736157136
],
[
7.297210572044094e-13,
12.720245649548,
-0.211543315687432
],
[
6.666102431978225e-13,
-5.049315095996164e-13,
12.7500244744113
]
] | [
[
0.175669973146833,
12.3694482529225,
12.1385676963008
],
[
12.443927416653,
12.3829325272642,
6.04034830735414
],
[
0.679122376026615,
6.09744058148186,
12.4277613470461
],
[
12.3822156059148,
6.24053197454091,
6.09749904438307
],
[
6.98035229362... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__77"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_02e6d4269de1e6ef493b2ed3a | 02e6d4269de1e6ef493b2ed3a642b91a84aa1c32c4050eb8d60b5537bee3c6f6194a632f659507de83198ead1d4caacf2da556720d012b4a809f1ca0fda723f3 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.78554 | [
[
-0.206032511297469,
0.787098886081733,
0.537220199629533
],
[
-0.269520925352444,
0.106256395257784,
-0.006933623411116226
],
[
-1.0751792287466,
0.137954164333478,
-0.05557606684839281
],
[
0.13274194067131,
-0.33959744912686,
-0.03520408098659901
],
... | [
[
0.0020981188694056494,
0.0006270918606354501,
0.001511774597393189
],
[
0.0006270918606354501,
-0.001429800419298148,
0.0003914937356089618
],
[
0.001511774597393189,
0.0003914937356089618,
-0.003317001443295739
]
] | false | null | null | null | null | null | 1.085417 | 0.476533 | null | CO_3a1bff92ec78ed88912a437b8 | 3a1bff92ec78ed88912a437b88aad68e8b32828fc1ed73b0e1a3cb9be3481cdd3132551e110a424bb278a8615095fef1e4a06afff012498935c1ecab4fd1c115 | 2846117ea89fb89cc9896bbdcb5a81974a325dfec6a9a3fc051d24302c202f717ac1222d4e0d6f600036a14ab85a59ea5f970c90479183a2273b978d440b5c78 | [
[
12.6864336534172,
0.03070679591612905,
-0.07386229959594792
],
[
8.069161861740695e-13,
12.7287052210498,
-0.198587164811709
],
[
7.319385228519177e-13,
-5.315172006875769e-13,
12.7440220413576
]
] | [
[
0.181145047987129,
12.3604105519878,
12.1775785427707
],
[
12.4498436005334,
12.3405016908341,
6.15618603856871
],
[
0.694253614261435,
6.09947003894496,
12.466833322668
],
[
12.3389089801157,
6.1584736349991,
6.17456686747374
],
[
6.922020060319... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__78"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_8875466704a410149b7291cb1 | 8875466704a410149b7291cb111a44fc8493385f228d4c6a98a89324fd5d082d384c035d24c5a74a77f1f6ed22cb1a3665199c35739d177c28ed04e91543b694 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.76794 | [
[
-0.212339330260056,
0.792043079710009,
0.519525677340703
],
[
-0.262133033403011,
0.06295683739891905,
-0.02376187854420781
],
[
-1.00129878311525,
0.100337912483259,
-0.05846056567124211
],
[
0.216888097435614,
-0.303636604611593,
-0.04820013601750506
... | [
[
0.002283321332628723,
0.000632022372165019,
0.001441571310166886
],
[
0.000632022372165019,
-0.001436152113261713,
0.0003717310679966539
],
[
0.001441571310166886,
0.0003717310679966539,
-0.0032862146819839433
]
] | false | null | null | null | null | null | 1.00801 | 0.477941 | null | CO_4cbc819b21974b31160fa8e3c | 4cbc819b21974b31160fa8e3cd12b5c1b51859888e484625f56f85285a7af7a80e461e3c3770694024d4b9511dfe97f909e589bba1624b0fd989d1fac0607409 | 398bda92b9ad8531ff1a2ca3fecafd251e5caf865a77db8bf3b1772f16b0f94b4fbd0e841c2afb5c445934ba73a74fb942b4d739d5230b8cbdcb39872bd866c4 | [
[
12.6865372626696,
0.02986775684648824,
-0.06482214208766021
],
[
8.081419135149197e-13,
12.7310369199865,
-0.195163961287528
],
[
7.294358379015968e-13,
-5.191556693219452e-13,
12.7443972248357
]
] | [
[
0.18166452473346,
12.3586234664397,
12.1898186141615
],
[
12.4500914498171,
12.3288096656396,
6.18696634234591
],
[
0.694896771051746,
6.1017030637985,
12.4810734338925
],
[
12.3278681820115,
6.1326699114695,
6.19954276467861
],
[
6.9071455377527... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__79"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_f2c994ee86efcc97218b5c50d | f2c994ee86efcc97218b5c50d5e2c997b364d02f6b38715d652b4f1765f9f9ad4ff281bf1a2e4ff017eaf2793df8e4a578ef51c4f48c67a014a0446bca639b0b | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.689657 | [
[
-0.192184696519666,
0.703736373561735,
0.52714486481445
],
[
-0.278621528364262,
-0.0644001530481459,
-0.09774323253172836
],
[
-0.760876000701872,
0.006608045721509963,
-0.03182313252809751
],
[
0.5013981449207,
-0.05996272171965849,
-0.13659315923109
... | [
[
0.0028611646139316644,
0.0005893328011579758,
0.0013509268432143695
],
[
0.0005893328011579758,
-0.0016259486817896088,
0.00037676589102505966
],
[
0.0013509268432143695,
0.00037676589102505966,
-0.003380359109775265
]
] | false | null | null | null | null | null | 1.052403 | 0.506378 | null | CO_766a78da5efddc55b4e0b4faf | 766a78da5efddc55b4e0b4faf75cc3e8c53f4eb5cbeaab761620d330112985883791e72b32e4130bf28c829ae0edadce2ae3c37523e92e67703b5711c2d0932c | 4f785f36881eb4fc42496020e0d525f461e446682cbb511c5388c5e23812adf6af676fb755237840add3bbca0d515ae60426072bb134e469acdb427001483fa8 | [
[
12.6885114974798,
0.03251194203710302,
-0.03843424726559622
],
[
8.066553419817655e-13,
12.7416664605353,
-0.188472809924976
],
[
7.312144961285906e-13,
-5.145198842386555e-13,
12.7411746051534
]
] | [
[
0.176125248301925,
12.3648780263195,
12.2156018033785
],
[
12.4533136112974,
12.2948493030216,
6.26915673227026
],
[
0.692704113102769,
6.10677581277568,
12.5214286695544
],
[
12.29669156726,
6.05517684750684,
6.28299835044196
],
[
6.868356786703... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__80"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_29aa16f8f6bcdcdce209db964 | 29aa16f8f6bcdcdce209db96464d11f5c0ba4e10fe8da84db6ed8b4d28c5a6f1d54d369bdcd81f7ae0b9bd7c8e0472c9d4d7a6209566d3c16088f13478ee02c6 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.622794 | [
[
-0.185268938262509,
0.551670143914348,
0.469444286723185
],
[
-0.3181145246061,
-0.164303785569779,
-0.224576737651018
],
[
-0.617435209058569,
-0.02559404022615351,
-0.04229339206910571
],
[
0.866324392673414,
0.605829623903035,
-0.342222776533542
],
... | [
[
0.0031267435624223973,
0.00043325805046501905,
0.0013211846212226417
],
[
0.00043325805046501905,
-0.0012735061924511201,
0.00022236374075215254
],
[
0.0013211846212226417,
0.00022236374075215254,
-0.0031944994108160504
]
] | false | null | null | null | null | null | 1.111154 | 0.56023 | null | CO_145096f9d29c8e8fd19cba023 | 145096f9d29c8e8fd19cba02387faf75762960a6f47ee3200dc4b7b1a9675ead54ac8cfe73619bafc6ca6b9e78351d6f12607dd746161143c25331b98ea43d81 | 276f48b623d4c395f767f4ff5eb1447dd7be9df9334358cfbb92af3f0fee1a3197ebbde8577e56726d3a75aac0c5a28c75bc3d5296a0849e8e3db8d472a59ce8 | [
[
12.6889261170811,
0.04166747110093129,
-0.01301546156278896
],
[
8.220087991265292e-13,
12.7533945999775,
-0.186162109016093
],
[
7.319310898926687e-13,
-5.04909258646649e-13,
12.7262140096084
]
] | [
[
0.178270292846676,
12.3872036730093,
12.2462817282277
],
[
12.4541756518431,
12.2606074863506,
6.34357309961855
],
[
0.682273209929079,
6.11166064303576,
12.5428219764382
],
[
12.25868668225,
5.95863569607157,
6.34789883932568
],
[
6.841056287160... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__81"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_7738384e32983372179b734be | 7738384e32983372179b734bec2c7707897e12023aa24bb1a34383e823bd8594aa0120fb3511dee68fa0b1254e17f6df972d9aa3a3a7ad94e4ce75791cbf0983 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.671055 | [
[
-0.197414644121151,
0.371088968076917,
0.351570981912371
],
[
-0.344027351191334,
-0.19531341142783,
-0.341652660597649
],
[
-0.554667934250995,
-0.004728184319813662,
-0.02769750595710833
],
[
0.921798140290141,
1.41127333745633,
-0.58955900138303
],
... | [
[
0.0022895962034033012,
0.0004058327762918066,
0.0013187196880734436
],
[
0.0004058327762918066,
-0.0009320349768708783,
0.00001165347730969477
],
[
0.0013187196880734436,
0.00001165347730969477,
-0.0031557720523321658
]
] | false | null | null | null | null | null | 1.785773 | 0.575286 | null | CO_099cda9029c68dd6739f4e5d0 | 099cda9029c68dd6739f4e5d0390ea31f8cefab5d5685d70a310c179f422dead7c5c92fb5219d25df63518da062f42c6798acec5570240afcd55f9f0cd028b7e | fee1703d23378a4c9b9a53828f4e1ce949649cacfa84392e0b6bd600eec83a2fc9f52667c1d5d161bf2bc59baf6741af94d4066f6820db9b2dedbf48927b50cc | [
[
12.6868432422084,
0.05795399246886875,
0.009996859675052443
],
[
8.279078025887714e-13,
12.7671919267192,
-0.180728390104829
],
[
7.37446116027216e-13,
-5.087536347114614e-13,
12.710237201851
]
] | [
[
0.188303982038472,
12.4229482021161,
12.2964217565088
],
[
12.4479637029839,
12.246375191859,
6.40620344713359
],
[
0.669331782049892,
6.11351703525057,
12.539226049895
],
[
12.2409797063657,
5.89823025792609,
6.39495524152109
],
[
6.814684166208... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__82"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_39d125711778054b86c86946f | 39d125711778054b86c86946fbf94e628d32aadbcf7d7ba866d56b1274572f10d98946c087be7985d3b29e9e68dbfa3b7816749ba5433994d01104d3dde7a127 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.875746 | [
[
-0.270033569602215,
0.168079295134649,
0.112885975187906
],
[
-0.31879571674349,
-0.176484165137429,
-0.528404792764984
],
[
-0.52257081097792,
0.01963387464764601,
0.01555039626053578
],
[
0.561215655625432,
2.00223405776975,
-0.735506874263164
],
[... | [
[
0.0007174867576134837,
0.0002825454912213646,
0.001109518066259777
],
[
0.0002825454912213646,
-0.0009398279615659151,
-0.000008042511011833435
],
[
0.001109518066259777,
-0.000008042511011833435,
-0.003030967989474185
]
] | false | null | null | null | null | null | 2.205646 | 0.543846 | null | CO_a4b206d20479980ad34c6512d | a4b206d20479980ad34c6512d1d82816d61b1993c8145fa6889370e7bcda92b19df3ab31ac93b9bfeeb12b3480e01bd570ac9dc3221c92d4899e7da92028db34 | 9854e823f2f8e4c4ece9d9ac8cb199165368e67086303683684cb24cd4869e78ab50a80d5bea66550b32ba7ff95135c311e5480ca2b8ad3614fea2e97e595b05 | [
[
12.6775697484968,
0.0978380523503994,
0.04428157052796059
],
[
8.298422546116432e-13,
12.7848542134963,
-0.176939079842778
],
[
7.371079187408235e-13,
-5.058771290027449e-13,
12.6947833887025
]
] | [
[
0.203830885054267,
12.4638119885915,
12.3702806697342
],
[
12.4317469707008,
12.2691510411803,
6.47723565945591
],
[
0.633144160046621,
6.12304619072169,
12.5183384516904
],
[
12.2548963396918,
5.88022681730959,
6.44367603182172
],
[
6.7744634063... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__83"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_6b7ef764e25ddab0478cf1d2f | 6b7ef764e25ddab0478cf1d2fbba02b448dc8bb417b12ce4fc2c405ac4e0bed384561b8ecb468321887d7f99484f586e71eacb4e2c50048f9ebe9c0641926a59 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.07417 | [
[
-0.39065039518668,
-0.01041053400794175,
-0.186300621648501
],
[
-0.275179825186041,
-0.100335242011098,
-0.769053576241826
],
[
-0.431695022611914,
-0.02654845047426487,
0.08478086596071796
],
[
0.02055371681189684,
1.85802304816653,
-0.658554688612651
... | [
[
-0.0005018450910596535,
0.00016315471770004562,
0.0007966299126726779
],
[
0.00016315471770004562,
-0.0014410543829797345,
0.00039449982280936863
],
[
0.0007966299126726779,
0.00039449982280936863,
-0.0026419588587405386
]
] | false | null | null | null | null | null | 1.971387 | 0.516585 | null | CO_018d32b22cf6e07beaf161114 | 018d32b22cf6e07beaf161114a09584cc522bc25c4f37482166c0999ff5a2c25698307065dee828770e890a38765c2c04a7ee3c66f963b58d06c128208f7d22e | c5de48078d6ef72ac936424092cde1ef4ba7baa018f7cc8c8458faf7fc813b475e84a146c54985292767815d2d581181eea70f6516b7977d8207f8e3a0b92df6 | [
[
12.6586561513994,
0.146215243497855,
0.08583388605408374
],
[
8.245165633144234e-13,
12.7918372133042,
-0.175403935891033
],
[
7.142706801736425e-13,
-4.775950306265877e-13,
12.6853832278255
]
] | [
[
0.220946579599502,
12.4852523081385,
12.436534566902
],
[
12.4070413985543,
12.2880401968889,
6.5462242638139
],
[
0.588808285824573,
6.13449059044467,
12.5051485628379
],
[
12.2814057556445,
5.89773175044679,
6.49847379504091
],
[
6.706370357605... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__84"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_9ecdcc02136d3f20e7f511298 | 9ecdcc02136d3f20e7f511298ae8d8452a8810cea1034140337341e3896092f1bd0fea81489d41bc3c442878edebba25ea50bd41b8fcbce12cd4e9730f71c6cf | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.230975 | [
[
-0.489857932652402,
-0.137959463500206,
-0.560872490990671
],
[
-0.257223588893998,
0.0316675277592154,
-0.880636105017676
],
[
-0.345021834777442,
-0.156295332394138,
0.173713911827726
],
[
-0.347793505196699,
1.09492694220891,
-0.463609631127416
],
... | [
[
-0.0014022895696655018,
-0.000007314058592276053,
0.00045665855010216486
],
[
-0.000007314058592276053,
-0.0020919796079483712,
0.0009846476277569649
],
[
0.00045665855010216486,
0.0009846476277569649,
-0.0022262565373159203
]
] | false | null | null | null | null | null | 1.238854 | 0.499226 | null | CO_4040359612cf0ac6525f085cd | 4040359612cf0ac6525f085cdd54718df1a2ee69f6fce2574cc855cc360ccbec2631b8fda9fd8dcf83c9ffe5697ebb2a8a083d84ec4cd3921d4a6430b7021361 | 02bbbdd2376311177ed46c82f58479ada5fcc71dbbf5ca47ab8ef9f81ac96d43c7ad88b2a2e3258ff55604edb2afa535e71fae485bf1c3ed9a99663abfc90baf | [
[
12.6364310078727,
0.204291869160629,
0.133581341812151
],
[
8.277988158949236e-13,
12.7952402596067,
-0.172062593838135
],
[
7.091039161940236e-13,
-4.764186543802053e-13,
12.6827132961229
]
] | [
[
0.235216701233242,
12.5003088339246,
12.5125456964772
],
[
12.3829973362483,
12.3023333606584,
6.60100015945216
],
[
0.533262754640152,
6.14483540433149,
12.5072238763642
],
[
12.2952779197475,
5.96886670287295,
6.570534394364
],
[
6.639287157816... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__85"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_a027e08d25eee4a0c768a2044 | a027e08d25eee4a0c768a2044021c6f79a65a61f64772e5dfbbe4d01697bfc06a9c25d2323c886e1487e4ef56a85ac565c288b961fa7ecbcb47b7e1867e800f3 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.254323 | [
[
-0.597023163359222,
-0.261337320337778,
-1.05610076370914
],
[
-0.297916418858381,
0.186371453128011,
-0.738261103278958
],
[
-0.306439593352887,
-0.370919789831097,
0.27524342349199
],
[
-0.548706688614779,
0.370586181560232,
-0.310487430197352
],
[... | [
[
-0.0020904149688746603,
-0.00019519256865377488,
0.0003453693255529822
],
[
-0.00019519256865377488,
-0.002515849095852529,
0.0014110007488601346
],
[
0.0003453693255529822,
0.0014110007488601346,
-0.0018336027963666876
]
] | false | null | null | null | null | null | 1.241001 | 0.5028 | null | CO_0969254795fdb7d0562c0a5ae | 0969254795fdb7d0562c0a5aee7443e9c648d8f599107288065ab67b72e09fb034f970805189c9b9a4df4cde74788a67ea96100e8235f1d1b3d32bfaf70e8e5a | fc0704b84dc8354d3f1091b87e54ff66282cadbdbf094b388cb2d42983919157d87358b1d15a37fcf6a4d1fd1a937c4ec29973c21fbbf455fce11079321d6443 | [
[
12.6164424276648,
0.263629213291949,
0.169642554459511
],
[
8.280828696912613e-13,
12.7974718809932,
-0.170062999266005
],
[
7.065795197256724e-13,
-4.852603316646143e-13,
12.6773052465371
]
] | [
[
0.233931120214958,
12.5211468656291,
-0.07346900272948285
],
[
12.3568446591847,
12.3145584050562,
6.62288677517711
],
[
0.477423405124129,
6.16263453551517,
12.5118600258778
],
[
12.2962734698432,
6.0736425436616,
6.6211925729955
],
[
6.58933216... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__86"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_cf992b4e69e2c11c69254a7e4 | cf992b4e69e2c11c69254a7e47372b2ee5762e14e1977c1d845d97ad6ab35ac30edeba5ce469e27c7cbb8fa4bc95bc4ee1e1e2c91cf10a31b7a1eba006cf02f5 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.243158 | [
[
-0.604620602564669,
-0.281740906445248,
-1.14022737107405
],
[
-0.300755952842126,
0.215427277151178,
-0.674129673047195
],
[
-0.305071624310687,
-0.409974700279908,
0.299243977731433
],
[
-0.573182039089459,
0.2779463564998,
-0.291997626654833
],
[
... | [
[
-0.002189379943810506,
-0.00019826082430653892,
0.0003653525303395901
],
[
-0.00019826082430653892,
-0.002534205811154887,
0.0014443985816909382
],
[
0.0003653525303395901,
0.0014443985816909382,
-0.0017675916857430092
]
] | false | null | null | null | null | null | 1.321008 | 0.508241 | null | CO_567381924cb0a7743e4fafe5c | 567381924cb0a7743e4fafe5c159ad8636dde167684e5f3a4bedb17025bd74902ca43cb12ca7fbde97e39e4a4db080e3c1d3e05e549f6a3d440c232d52e0b24e | cd159daaa3bf94390cf3bdf270d01148b632fad3f689a8b9f28e955b010647d36dc2c60df23c3cce727329b2dbc19f66edd3cf61dafecbcc693f8a58c13888e1 | [
[
12.6135577221962,
0.276448143346276,
0.176271568139946
],
[
8.258730221321834e-13,
12.7980357405212,
-0.169901997513385
],
[
7.076070587419642e-13,
-4.756128855499163e-13,
12.6758312217739
]
] | [
[
0.229800846571604,
12.5256562320664,
-0.05559490100952691
],
[
12.3500357093322,
12.319620780958,
6.62441677266175
],
[
0.467468545761744,
6.16309967332705,
12.5124881267714
],
[
12.2955247209155,
6.09783924105999,
6.63185386883319
],
[
6.5793766... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__87"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_d0241586337080634050b478c | d0241586337080634050b478ce2dc070bb7cc5962233a84e61e75ed1cc38c47e0760086bf7950ac807ad72d87b9e45da19867cab2ee5ad3d1688aedd4f18948f | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.244439 | [
[
-0.588739287820052,
-0.328975564584561,
-1.3292149710317
],
[
-0.282003445211047,
0.403773379791049,
-0.291600676435138
],
[
-0.298737691740475,
-0.55445301432411,
0.416124449480399
],
[
-0.645572164308499,
-0.07531760849919933,
-0.275622235619142
],
... | [
[
-0.0022162740481103086,
-0.0004029804941731022,
0.0004850384617629717
],
[
-0.0004029804941731022,
-0.002398290236137011,
0.0015050592422554718
],
[
0.0004850384617629717,
0.0015050592422554718,
-0.0016801079527495998
]
] | false | null | null | null | null | null | 1.49052 | 0.515964 | null | CO_0191562787ae85e3f4a393143 | 0191562787ae85e3f4a39314397ef7a846bb708d8275066efb6f610dd64ba7a1f54a96c725caad87c4c8dca8621cf1df16d94f1a83ef51c9cc0bad7f16e38f1e | f6a0a34f502215c44a2939c55863179a0a11432e36a2a259917b42577506d6386bb864e120c7b313dbb093fc9580d80c40560d3379d81374480eb6bdc44f7cb7 | [
[
12.5999232147001,
0.335384477348742,
0.204006873990811
],
[
8.257418262253002e-13,
12.8047428682174,
-0.171620463618104
],
[
7.013011257597069e-13,
-4.700096718853929e-13,
12.6719962466094
]
] | [
[
0.20032891444298,
12.5547042377588,
0.01656485621244982
],
[
12.3134871172859,
12.3462720205971,
6.61502136335825
],
[
0.41542942466873,
6.16282791596778,
12.5182640257826
],
[
12.2930872360328,
6.21299382041669,
6.68610387087921
],
[
6.532792177... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__88"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_8959e348b282daec03454d363 | 8959e348b282daec03454d363661a09a05ddc6f910b3980de31a669ea93663c952e5ced5c07b4242481bf398eb07f5f9ee580db675ca55218714e27c1e4c2731 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.217398 | [
[
-0.462442391872478,
-0.299798665666439,
-1.14118260738361
],
[
-0.250277610739286,
0.608596889167268,
0.12618333585807
],
[
-0.274414695651596,
-0.617089091155016,
0.566630846778423
],
[
-0.64254403748575,
-0.260603370298172,
-0.323025189214592
],
[
... | [
[
-0.0017895604157915073,
-0.0005426084303231053,
0.0005975819120619952
],
[
-0.0005426084303231053,
-0.002259525650008049,
0.001220808511055787
],
[
0.0005975819120619952,
0.001220808511055787,
-0.001569517971474116
]
] | false | null | null | null | null | null | 1.267292 | 0.517474 | null | CO_b5f8446767957aef6eeede523 | b5f8446767957aef6eeede5235932c2632e32cf6b8269ceb8910c365dc4a1ab7c8f05b55c335e63abf746d7c3aab83b9fcfdafd4f0c19dd12b8a407cc5e2d457 | d33631f2cacb78439f6e9343e850b0fd8f04b9b79798d4edca4faa79e7c30461bbb0d697a6ea31eb46599abf6545d68c81d9b8fabaa218f25a1869999ed1fa39 | [
[
12.5935562342211,
0.383643148697647,
0.225899743760025
],
[
8.235956919258665e-13,
12.8162930083619,
-0.17312443214971
],
[
7.020950309882138e-13,
-4.72006479360808e-13,
12.6663768006055
]
] | [
[
0.165295362849795,
12.6008296505561,
0.07595962232536836
],
[
12.2960748282463,
12.3760592490937,
6.59084581178887
],
[
0.369298996563287,
6.15170351798499,
12.5298621613225
],
[
12.2919345171275,
6.31992597415833,
6.73912968798349
],
[
6.4823423... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__89"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_ff547761247d77173dd8e985a | ff547761247d77173dd8e985a387900542b845c4dee895d75378a294fad44a25b55fb178eb4cd34ab12725f4f3f3e553b78fb4e1c36f79b2ec90f22b29d995ce | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.184691 | [
[
-0.425441892542124,
-0.306661925692876,
-1.1356868170505
],
[
-0.235289490399805,
0.685587806252518,
0.24694334886864
],
[
-0.257352648542815,
-0.622613691546139,
0.595542494484037
],
[
-0.617253276385957,
-0.302214786141872,
-0.335158835667075
],
[
... | [
[
-0.0015261670296469853,
-0.0005921153536430602,
0.0006279506017433456
],
[
-0.0005921153536430602,
-0.002111176033702994,
0.0011612170363091221
],
[
0.0006279506017433456,
0.0011612170363091221,
-0.0013918565566539067
]
] | false | null | null | null | null | null | 1.25093 | 0.525873 | null | CO_1623b203b19abdc93cf24caa8 | 1623b203b19abdc93cf24caa824e4ed93d8f89f465066a497b503e13760686ea9823723d08cca22e7a71a6545332c1646c4e719d10935389d860c1d920f5f907 | 0a64e570a63b0fb763f574000b0961d479109315da298e9b1aa954fd510eb8f1ca1641401a5b58926c9511e7a561f51ce2a972e17785b6de98e465ddb3829a9b | [
[
12.5917585475302,
0.395985791744452,
0.231032690338982
],
[
8.195893029872619e-13,
12.8208980039423,
-0.170763291185801
],
[
6.986382219788746e-13,
-4.680724819619684e-13,
12.6639098226075
]
] | [
[
0.154647398804549,
12.6142455609996,
0.09923907658444261
],
[
12.2941555810368,
12.3837252725008,
6.58233433624572
],
[
0.355556930908263,
6.14628544350863,
12.5384103880834
],
[
12.2887267371542,
6.35143599486364,
6.75539796651193
],
[
6.4688164... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__90"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_16ad08787032f1eddf517531e | 16ad08787032f1eddf517531e5d0da472ac534c912a97ee8c4ea2ef1cfbd23d29eb35afcf454ee4a1c639d41496894fec5eb8ab78654ea019500e8c9cca6e8b8 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.008434 | [
[
-0.259039261152434,
-0.338349873227096,
-1.10214249766371
],
[
-0.148280531325903,
0.941779153886839,
0.570301539410942
],
[
-0.171180143883746,
-0.572398865583066,
0.660685544092698
],
[
-0.504948365940576,
-0.417957411793025,
-0.348998259688557
],
... | [
[
-0.0007136566478681636,
-0.0007841043451442429,
0.000780774854776941
],
[
-0.0007841043451442429,
-0.0013534140409845257,
0.0010808754165360307
],
[
0.000780774854776941,
0.0010808754165360307,
-0.000631111511398051
]
] | false | null | null | null | null | null | 1.511536 | 0.573661 | null | CO_30a0e2b93f1c6a3f3792eee84 | 30a0e2b93f1c6a3f3792eee8488dee8a57d391f35be6139a1637c7b4df1024dd6f5de23750e5c74bf96f9a257eb01ea84d7f0db28d6b7c766ac807edffa83704 | 4d0c4924959153661cdbb5b867903308685364c3da2ff31175553ccdb5513d056b42bb1011b87a870d4db6aff0eee8b6fd840d76fac0ce0f5f299b277a6ce126 | [
[
12.5825062805957,
0.438679494426482,
0.250954819328375
],
[
8.289726338817579e-13,
12.8336571144595,
-0.168153147116233
],
[
6.976884040212293e-13,
-4.751468173421372e-13,
12.6567274275518
]
] | [
[
0.108346670762519,
12.6583975543277,
0.174563250454352
],
[
12.2878412093889,
12.4185033668137,
6.55709971512991
],
[
0.301338726573162,
6.12777820872587,
12.5753924179981
],
[
12.2567701795588,
6.46105787383237,
6.81029673700922
],
[
6.425283187... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__91"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_6110c3cfc7ac1be273a9b8f3d | 6110c3cfc7ac1be273a9b8f3d7573c9fd9b4204c9393f484794e9d6fa762189c1ccd692c951812650856d858a4610df59d6d4a205bc92d2bc3e017d5a5affc32 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.854517 | [
[
-0.09230447952145544,
-0.368713935054553,
-1.01436850014789
],
[
-0.03463305255866282,
1.08219497496933,
0.69839911992793
],
[
-0.07364811588162677,
-0.4530623540591,
0.619375214178385
],
[
-0.407659441621922,
-0.486614819599541,
-0.32088372740893
],
... | [
[
0.00015929261922347356,
-0.0010370468387587459,
0.0008798931526730277
],
[
-0.0010370468387587459,
-0.0008044142628890494,
0.0009899138568720588
],
[
0.0008798931526730277,
0.0009899138568720588,
-0.00007879752844050987
]
] | false | null | null | null | null | null | 2.131047 | 0.62148 | null | CO_b213ff34f27400216e07f7ae1 | b213ff34f27400216e07f7ae10b6a1267e7db4f738ee561de0f277b084371f7b75a7b536ace88b160f331db6d54510cd93e382e47c00dc41754f8fe105713d24 | e1404927f3d43f2dbc2e74fb9798ec4d1c69da02a747b2d61bfc441b117b8455a750350ed219396da59e256d2b5369451eb84795bba5091f655a76a3af1d4e3d | [
[
12.5769154670188,
0.475171196564713,
0.260715535339593
],
[
8.378091506458781e-13,
12.8420576727668,
-0.166515158459404
],
[
7.135384224919865e-13,
-4.767129541963776e-13,
12.653721193633
]
] | [
[
0.06597945710565928,
12.6984203006567,
0.21977585818621
],
[
12.2850541714603,
12.4551624599652,
6.5485300370062
],
[
0.251602868069451,
6.11160816051196,
-0.03607110766548141
],
[
12.2189957999055,
6.53735389350102,
6.83543934194829
],
[
6.39772... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__92"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_21c19fdd881affda3cdded82e | 21c19fdd881affda3cdded82ed7d1444336d518ff04abffd72c3bc9e7f25ab8b5b443dcc9b911f0565277236ca5180240d5b82f87b79abfc205b6778753c81e6 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.846242 | [
[
0.12595303496585,
-0.462064917967966,
-0.831887049911316
],
[
0.16056190167569,
1.08521202605157,
0.685033268873333
],
[
0.03944390643685488,
-0.172900203573662,
0.490973161641031
],
[
-0.308459232670571,
-0.522547816347505,
-0.286167307127274
],
[
... | [
[
0.0014252352525386633,
-0.001511562744305119,
0.000939134299947719
],
[
-0.001511562744305119,
-0.0008001743773838996,
0.0008789052672320021
],
[
0.000939134299947719,
0.0008789052672320021,
-0.0004453019055812633
]
] | false | null | null | null | null | null | 2.20592 | 0.640961 | null | CO_9fd25f0b531f7d81f9b60e91a | 9fd25f0b531f7d81f9b60e91ae4c043457407abe83884dabd5132447e9252a09153b9a02d07f12909c3b3a3790817c177d15fb796f98a978491d89ec1baedb29 | ced45637ce2d9f4d281ee1952d9184b2f936c275f98acb23bcdd37ef6a22d90ddebd32674240548c3eff885287402479cad83cd5ffca726120818458cc1d5f27 | [
[
12.577984594967,
0.528068840167826,
0.273073301864792
],
[
8.355651885235743e-13,
12.8541614289301,
-0.170477311338628
],
[
7.14353422534639e-13,
-4.792785450924303e-13,
12.6485968210491
]
] | [
[
0.01698341164394864,
12.7410225195186,
0.249378821607123
],
[
12.2787564086838,
12.5343782631278,
6.54832045931363
],
[
0.191220574161846,
6.07147671351889,
0.02017941478402067
],
[
12.172879199538,
6.63444515251722,
6.85350080983113
],
[
6.36269... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__93"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_ad8087cc10e5be848a1a953de | ad8087cc10e5be848a1a953de0c165b9b8822d2084f4adc16b4ff0fb8187b3b62fa52c403bd70a98af832e5b9587732b547f121294a5a6bb4d9f20028b72b413 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -114.982505 | [
[
0.422044412175768,
-0.641488023739601,
-0.785276023914816
],
[
0.25869861003347,
0.859877351996571,
0.620614121186354
],
[
0.08110108595241496,
0.04854922915201865,
0.375741522448636
],
[
-0.287065705354092,
-0.511089883693061,
-0.293378972470092
],
... | [
[
0.0027521167616650264,
-0.0018772246029604967,
0.0009940188575912965
],
[
-0.0018772246029604967,
-0.0010356348633458602,
0.0007946507642197521
],
[
0.0009940188575912965,
0.0007946507642197521,
-0.0015152357836380184
]
] | false | null | null | null | null | null | 1.614742 | 0.599153 | null | CO_096c895d2944718664bf58622 | 096c895d2944718664bf58622cfa1018af3d1ec68bd6658fdeceebf404b10f3dbade1365b3fd8785b341c106489fafcd66948b74ed0b75208895aa2578a49eb7 | 9ff06dcceef0864d66090595d263c107e0eba08c567fae4e1bf8d8146aca686fe2507f19fa75b71159ef2e7381d34c30c7dd5b926f165e47c64aec028559b4f2 | [
[
12.5796692233973,
0.583215628506464,
0.294015960131272
],
[
8.397917464737553e-13,
12.8634010435329,
-0.175723300656256
],
[
7.146868083705915e-13,
-4.75336745011217e-13,
12.634975266186
]
] | [
[
12.5463378307303,
13.3711602941866,
0.575503934389266
],
[
12.2959480113072,
12.6382215782802,
6.55045493157499
],
[
0.143417084690583,
6.03371398526669,
0.07176222660100039
],
[
12.1299606179131,
6.72656400828294,
6.88308652252634
],
[
6.3376332... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__94"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_93e4e757c5d596ef6729d612d | 93e4e757c5d596ef6729d612d12535337eb828c8a95ec44dba9392cbd2174cfd62608c06e0cd3ea63d2de15cfb6150befed0f32020f99e1ee4674dc1d4b10721 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.046536 | [
[
0.549299203411738,
-0.670645476833887,
-0.780963315931293
],
[
0.268509934167984,
0.777229275542577,
0.602682831369163
],
[
0.07587617450342299,
0.09864605608981679,
0.33765663939283
],
[
-0.290843876762879,
-0.503277366929002,
-0.291614822194401
],
... | [
[
0.0031025792319669147,
-0.001963398501792999,
0.0009762617498836057
],
[
-0.001963398501792999,
-0.0010926761821830288,
0.0007972274965520892
],
[
0.0009762617498836057,
0.0007972274965520892,
-0.001880320511591477
]
] | false | null | null | null | null | null | 1.425571 | 0.579882 | null | CO_b023ecefa6ae44de827021217 | b023ecefa6ae44de827021217ac2354208ab1b8268adef06d3eb74c78db35d07b1bc04ac3c876c2f49f3359b22218ed4cc75753721951ea27f97af0416c1903d | c90df49527f3b3756d55ba78651d9f5e7435d52a2b1ba514d9f4498ef172b7a864083121bbbb0545f006f56fdb804f0f0435d62ca1098b2ded48f58381189264 | [
[
12.5788412534958,
0.597619225530297,
0.301324533978595
],
[
8.474030736944765e-13,
12.865958712322,
-0.174682805795636
],
[
7.084271178625887e-13,
-4.766178790140109e-13,
12.6315183373086
]
] | [
[
12.5309917373371,
13.3962555466807,
0.589452967294272
],
[
12.304038548039,
12.6752087928434,
6.55226977280033
],
[
0.136581833976386,
6.0220742577989,
0.09123798746614648
],
[
12.1158104734414,
6.75050368595431,
6.89449486639585
],
[
6.332494478... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__95"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_e0ed3f3fb046886d56a26304c | e0ed3f3fb046886d56a26304c56cc3cc81341c5b89caa7ab20e7fc9bf8f37e08931f0da167bb697dcf44298f128a94a0481da3d03fafb6ffe85fb103a8c65657 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.201037 | [
[
0.968535331043362,
-0.71800186787778,
-0.66815970030547
],
[
0.293327458236046,
0.584341055152074,
0.565350600740674
],
[
-0.003698851481330367,
0.231987700699872,
0.231398631405769
],
[
-0.240811788766404,
-0.495148021673994,
-0.278183343254962
],
[... | [
[
0.0030712692436774885,
-0.0021344566875238545,
0.0008139875840530803
],
[
-0.0021344566875238545,
-0.0016582893990358932,
0.0008192787032775432
],
[
0.0008139875840530803,
0.0008192787032775432,
-0.002950415998361596
]
] | false | null | null | null | null | null | 1.378414 | 0.530817 | null | CO_9e675353358130848b9054ac5 | 9e675353358130848b9054ac5f4dfbd916a803352ca9e716603ba35bc4390c6ff25fceb229e30632069ceb6ff0542a538d1bc72af4dae78ba0da2be669419bb4 | 8aa97776ab753f6d5fdbee0e9345fbc12a850f4493330ea4a487171987dde9df19c54de9bffc26f62f822c4c6e52c12ea52a194622d728eb5997792b1e8561ab | [
[
12.5763645140235,
0.639589788295829,
0.326140173538673
],
[
8.404972535588202e-13,
12.8771060337058,
-0.172136073488265
],
[
7.020666375709723e-13,
-4.68419669787298e-13,
12.6162792975202
]
] | [
[
12.4876678378096,
13.4709785401497,
0.616746753214681
],
[
12.3295284733877,
12.789261079982,
6.55799569149238
],
[
0.120838626573895,
5.98809833309245,
0.159697682296559
],
[
12.0590483579997,
6.83032339915014,
6.9226153500258
],
[
6.31349109441... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__96"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_ad71aef62a6919314a6b990aa | ad71aef62a6919314a6b990aa40a9c2222ed1406ef43845123f416f8147f220a8fc78c3aec08a8e69d72a9ebe2e6b8f0fcc297aa04e9daf4bedc7da9abd5e9b9 | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.213046 | [
[
1.06444958260561,
-0.797631528700428,
-0.489237889991799
],
[
0.261590120850406,
0.506413064909023,
0.536320630321067
],
[
-0.201805850440245,
0.307674912518539,
0.182185292513783
],
[
-0.196460577476104,
-0.524193609279096,
-0.294448876738444
],
[
... | [
[
0.002366790842085667,
-0.0022581058820884525,
0.0007324948891336987
],
[
-0.0022581058820884525,
-0.0020832635766732006,
0.0008927448757604479
],
[
0.0007324948891336987,
0.0008927448757604479,
-0.0029093590837768455
]
] | false | null | null | null | null | null | 1.417259 | 0.529664 | null | CO_f404d3bf061ec4fbc7fd5e6d6 | f404d3bf061ec4fbc7fd5e6d60dc1a4998fd56eb1e68c81d47c99e36e5d1adc53738dbd9a7ac104845f2780b26cb3919ed93132b988c10dd5f8b03470102df78 | 84fcc700efcc8656e72470e8f05d84930d310e78da961b7f4d038baee0a666ad6102d0b6606e09bd6f4d68205e038e5efa267eddc393cfe67c5e14060d5fe2d1 | [
[
12.574418772365,
0.673877470488332,
0.359905222267756
],
[
8.449942180580908e-13,
12.8876167078355,
-0.177011804632526
],
[
6.910075569713757e-13,
-4.642161312909267e-13,
12.5952885538255
]
] | [
[
12.4693386052748,
13.5281428512478,
0.632603086012436
],
[
12.358671628249,
12.8894392049979,
6.56372745292607
],
[
0.125761530816468,
5.96305377854822,
0.227528755628122
],
[
12.0018386959015,
6.9120808155416,
6.95962827043705
],
[
6.30104155685... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__97"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_62ba25e239eb5857c812f1096 | 62ba25e239eb5857c812f1096f57256e7a5e20555b2ea76c255f3be967e8e6ffa8c11611255124786305e11f0a9f268b9c13c27e4a9e094a41169e294909abfb | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.281646 | [
[
0.753317628315877,
-0.779501612188342,
-0.283890609724943
],
[
0.178920534072847,
0.470757301630651,
0.518993856914873
],
[
-0.395162761079724,
0.320046573865313,
0.141651024952756
],
[
-0.119356854249086,
-0.573919838795881,
-0.342945504012325
],
[
... | [
[
0.0009821150076592417,
-0.0024026894427843846,
0.0008168748760284994
],
[
-0.0024026894427843846,
-0.0026685439627114676,
0.0009965482754653613
],
[
0.0008168748760284994,
0.0009965482754653613,
-0.0026091335268373494
]
] | false | null | null | null | null | null | 1.177507 | 0.513644 | null | CO_6b12d8df08589bf4cc4de0ab2 | 6b12d8df08589bf4cc4de0ab208ce87f8c64d5f8e3a5a79c3a89e0d088544f76db692e8780209a5159c5f1fc91b26d6f6204fb54285de0e4bd6b96c3cc15707d | aa7796d1579d1c58c88c6bffdd9fac143fc3e9ad3ebab177811aed270190764c959fceedb2ea3b8bc7d308d27f5521b61bf621fb1152846008c32e041528bd30 | [
[
12.5774382998465,
0.700824923718854,
0.386683014704296
],
[
8.31507111754492e-13,
12.9034749251188,
-0.179494681188995
],
[
6.734293227128543e-13,
-4.683011012296762e-13,
12.5748946689932
]
] | [
[
12.4837581712204,
13.5673614094836,
0.638100528877888
],
[
12.395781578569,
12.9817401971854,
6.57414866722181
],
[
0.132472758221025,
5.94127567650127,
0.297292917720861
],
[
11.9604064620258,
6.98581510257812,
6.97368266959776
],
[
6.3081143751... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__98"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_fca486fce526d0b9e8edc85ac | fca486fce526d0b9e8edc85acfacb7386e1f3ce9eb6fbaabb8ccd97842891d05cb6b1b0732ff6dc551ca8df6c4526da78a784c209731c82efa96ea1469285e5e | 2026-06-03T16:51:09 | DS_7q1jmfpf3q9g_0 | 1 | VASP | DFT-PBE+D3(BJ) | -115.375681 | [
[
0.397698214180018,
-0.688095642723433,
-0.120408833205064
],
[
0.03036329962593056,
0.38597669874697,
0.465381798428366
],
[
-0.562638367207642,
0.314375882724218,
0.135608708889832
],
[
-0.0226053439550047,
-0.508618500686781,
-0.473823476487549
],
... | [
[
-0.0006462630180117406,
-0.0023009164428925114,
0.0010113092094735053
],
[
-0.0023009164428925114,
-0.0031810431071799786,
0.001173559592945909
],
[
0.0010113092094735053,
0.001173559592945909,
-0.0023121436823737543
]
] | false | null | null | null | null | null | 1.303074 | 0.491091 | null | CO_de8dfcb8acbed07e442ed1438 | de8dfcb8acbed07e442ed14386c6114297fddf50cfd13009fe841c9d2c707c621c3cfd992fa470924190f6556dd7d8cbfea51ff97434c18f9ad9c696359db247 | 5df6be692a5e255abfa1eae8181d5603debba146ca248489a713e537578889ba97ed57ab02bb906fc2dd375e2679aaac2220a022c178a343c80f1dd96f5cc2b7 | [
[
12.5815120522905,
0.714398533756702,
0.413598065668506
],
[
8.329323214848709e-13,
12.9252119521686,
-0.180964313333993
],
[
6.669437906085355e-13,
-4.677648061363618e-13,
12.5664303154942
]
] | [
[
12.5179657912406,
13.5967568461138,
0.640515579286583
],
[
12.4469614391885,
13.0774166200258,
6.61281491884066
],
[
0.129095210463735,
5.92158938124387,
0.363714708462733
],
[
11.9306754773224,
7.03423203816778,
7.00989379425655
],
[
6.324711114... | [
true,
true,
true
] | Cs8I23Pb8 | Cs8I23Pb8 | A23B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.20512820512820512,
0.5897435897435898,
0.20512820512820512
] | [
82,
82,
82,
82,
82,
82,
82,
82,
55,
55,
55,
55,
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_vacancy__99"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |