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_3b05667eabf3b53e63de95c0e | 3b05667eabf3b53e63de95c0e4620be1bfd6026e0a8d38bea74557136ea9c7f4b0a6cceff920a280f507186eafea5e9195eaaa7f79d6d52d6c5f8215711626a1 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -122.060629 | [
[
-0.000006556868539689249,
-0.000003205330878374318,
0.000002207808364562153
],
[
-3.445313188082433e-7,
-0.000009699291024261674,
-0.00001195264539666354
],
[
0.000001202581121250697,
-0.000001388257376086879,
0.000001483184195270842
],
[
-0.00000951032075253278... | [
[
-0.00010799300632210488,
1.7394212793099e-8,
-2.0778356886995343e-9
],
[
1.7394212793099e-8,
-0.00010817728471690728,
-1.127023401745874e-8
],
[
-2.0778356886995343e-9,
-1.127023401745874e-8,
-0.00010804471411185194
]
] | false | null | null | null | null | null | 0.000047 | 0.000019 | null | CO_63ffc1cd483470623f43151a0 | 63ffc1cd483470623f43151a04cb1e543d791d8ce72023e7e0659e655c95810c0db1fe306100adae8df6b023bbfe88606291a39b8fb48d0a219af839bce202e5 | bab513bec0e7911139dfa35178390ed48d28daca6366f320aa28193133bbe792aef10d7bf31b92b31dea7927f004b2a31f2d9079a50686c0fc99b28d6ae95f55 | [
[
12.5716581345,
0,
0
],
[
0,
12.5716581345,
0
],
[
0,
0,
12.5716581345
]
] | [
[
0,
0,
0
],
[
0,
0,
6.28582906725
],
[
0,
6.28582906725,
0
],
[
0,
6.28582906725,
6.28582906725
],
[
6.28582906725,
0,
0
],
[
6.28582906725,
0,
6.28582906725
],
[
6.28582906725,
6.28582906725,
0
],
[
... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_66763319a5a96abb067e5f1cf | 66763319a5a96abb067e5f1cf05e2b247f40b3f02f9981ed256b6bd7d07de4050199f45cb6a6fa1ff0a307db4701354c378fe87a169a5782a680ceeb4825ab6a | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -122.050414 | [
[
0.03562817696865254,
-0.04571080995056998,
0.02140417152505001
],
[
0.008919881414037593,
-0.002633764687412088,
-0.0004313595718363451
],
[
0.001223495626406808,
0.01104313996785011,
0.04807149134384281
],
[
0.009331193334872171,
0.009422984047148855,
-... | [
[
0.0005149768577361861,
-3.4634199230420097e-7,
0.000020202195546620763
],
[
-3.4634199230420097e-7,
0.0004866070758166352,
-0.000014257561208094132
],
[
0.000020202195546620763,
-0.000014257561208094132,
0.0004945910725429455
]
] | false | null | null | null | null | null | 0.146748 | 0.044397 | null | CO_2a108b8300c3e8c331bcb8908 | 2a108b8300c3e8c331bcb89082da653eba6efa094356257d02241c98fd186386b91fd27b249b77d945db9d63851856a44de853fa3bcf869b61d4d8ef345aa552 | 71d8e45f4dadd24a584e0eef6d95f564635d31318f5930f52d79de4497a224078d850e721ed88e6e4e982282195b4c8cac3033d97a57550165dc0754c583e292 | [
[
12.5680695647687,
0.008120471877773561,
-0.008038718640845753
],
[
0,
12.5709744327716,
-0.002511732899957541
],
[
0,
0,
12.5688797727613
]
] | [
[
12.56692033184,
0.01053808074910522,
12.553469586773
],
[
12.563723638341,
0.02108835550215488,
6.27475979959412
],
[
0.0006116941759034467,
6.27236533583581,
12.5558114849558
],
[
0.0006578718661573585,
6.29557266739872,
6.28331172040685
],
[
6.... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_1bbd5001db41e0675126bc282 | 1bbd5001db41e0675126bc2822537b807226c1bcfd33a7f43c8c6d941befa8500d9ca934ff2807b459115f675cdc37875f14bbb70484acf47ac48a99ede0775f | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -122.019254 | [
[
0.0871628489383792,
-0.09137618350731543,
0.04983812487626661
],
[
0.01904156687021387,
-0.006668988508489757,
-0.00740790614651209
],
[
0.0002548923671440661,
0.04652022207152578,
0.105035925020895
],
[
0.01910364657531406,
-0.0007006179161786121,
-0.03... | [
[
0.0007571563732920375,
-0.000010880328301951242,
0.000029473140540452655
],
[
-0.000010880328301951242,
0.0006157635788882828,
0.00001763857949558146
],
[
0.000029473140540452655,
0.00001763857949558146,
0.000689257155739237
]
] | false | null | null | null | null | null | 0.27854 | 0.084096 | null | CO_a75d9cf344534c348cb3d3b0c | a75d9cf344534c348cb3d3b0ca70f347d67413a233743b3e9fc48f8e210c349245d70a5fbccea8e2eac26670cee243194442f2fb5399a1ccc45dc24d06efac43 | 4c573888f824f57536acff5e66dc15bcf107eed3d07b181ec1b7b7c8a7ca0f96f530638875eec3c2e567a9d1b6382137ba9c709cb78a47a680b6ac19d5bd0d7e | [
[
12.5646679507788,
0.01662200589292815,
-0.01546145343506465
],
[
2.74238386480531e-15,
12.5713960865339,
-0.005933425095181046
],
[
-3.287735083979192e-15,
3.012329463446794e-15,
12.5665695257729
]
] | [
[
12.5584481559732,
0.02298274907492188,
12.5375776742699
],
[
12.5568487296067,
0.04040583916761135,
6.26774906094544
],
[
0.001747949411883107,
6.25964452321553,
12.541773980987
],
[
0.001726675875063642,
6.30688853027652,
6.28183231765027
],
[
6... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_f14399be33f9bca93bff89227 | f14399be33f9bca93bff892276ba25d15cead33ea636d6a84f90020979a2d72ec4cf40644c969ad08ff8e543fab042c8aea52289ff3f3ea8bcf92720f875ff5a | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.972985 | [
[
0.15068962555328,
-0.140629206509147,
0.07930313613235852
],
[
0.0282630422693931,
-0.003151033355250563,
-0.012848038084511
],
[
-0.00813046184253129,
0.102029649885317,
0.160764832392281
],
[
0.02735336989789092,
-0.02453418948551054,
-0.05633956498219... | [
[
0.0009693018264870191,
-0.00005526426018611578,
0.00002872080011986996
],
[
-0.00005526426018611578,
0.0007386063980146302,
0.000026854250359867543
],
[
0.00002872080011986996,
0.000026854250359867543,
0.0008303005078790563
]
] | false | null | null | null | null | null | 0.407492 | 0.123422 | null | CO_e30296f23229a8f7216183949 | e30296f23229a8f72161839490f0342e5d97be23587b04e1d845cad607441482d4c2c66f92388d5ca61cdd5e0d76495d5fd4c9ae4ee451217827ac4c4350c603 | ca4fcbd0da19d49e5f770af22f9bada90fa3e2e386e4e8da70068391d3476fa3c4d5a4e082210ada90d8716b6051ec4fd0acefd72893a1f0d6ec7797716b1172 | [
[
12.5611919059446,
0.02628352262001031,
-0.02217907033137514
],
[
1.647826172918939e-15,
12.5715901551326,
-0.01148640245687695
],
[
-3.287117828064307e-15,
2.463765936276426e-15,
12.5642102148274
]
] | [
[
12.54985162886,
0.03649126829231274,
12.523877999163
],
[
12.5509296336088,
0.05775196611020959,
6.26093357734302
],
[
0.0046771064932461,
6.24439730024881,
12.5279261579978
],
[
0.002649965855526243,
6.31800942920761,
6.27979338012279
],
[
6.335... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_4cf58539be9756ce880b8b09d | 4cf58539be9756ce880b8b09d626643138699858c82172d4cb2e09cc632b08acbb9ae3fd6aec0b729c03d48340d07f1c98a66f5f3c132eb8712a57833cdcbb7e | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.909818 | [
[
0.234647094312888,
-0.187662176797846,
0.103975110647014
],
[
0.03434197326945171,
-0.003946724554883044,
-0.01449764800811104
],
[
-0.007884942228759349,
0.129311029470464,
0.212627008237059
],
[
0.03466341606813755,
-0.03314129405594264,
-0.07571590977... | [
[
0.001220712981067624,
-0.00004127195354939548,
0.00004049322031795858
],
[
-0.00004127195354939548,
0.0009333677868625594,
0.00001577040281329751
],
[
0.00004049322031795858,
0.00001577040281329751,
0.0009405855993179588
]
] | false | null | null | null | null | null | 0.514352 | 0.165005 | null | CO_7b9af207b690efe7628c2a578 | 7b9af207b690efe7628c2a5785aafe55101c663b23bec407348b4e03cda610abaae8f201dfe112069a8aebf00387a4965bf22e5bcdd609f829ede0f9c1b5929b | 140df115f09aea8b9a5885b88f7489d80c10a9f91327f4121bf5fb507fe179d2651912907b846ead9ec92c18bee5157a34e0e28f85fd5746bfc2ebe755847f8a | [
[
12.5578567364729,
0.03480488684903393,
-0.02771940894750213
],
[
5.554379816238379e-16,
12.5717953780571,
-0.01620310711383732
],
[
-4.928731333198161e-15,
-2.796440649532715e-16,
12.561544341882
]
] | [
[
12.5402343241499,
0.05047280340079373,
12.5110364789779
],
[
12.547771467572,
0.07382450279734426,
6.25546256337455
],
[
0.00531072639491707,
6.23298505602145,
12.5127833329312
],
[
0.003181974643188621,
6.32545362367398,
6.27617678537747
],
[
6.... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_6437dba81a7d2a1bf524c6eb5 | 6437dba81a7d2a1bf524c6eb5d5d2c4b228d041c52f3d0c194e5031eb810758732e76b42f0fa20e44e55e2769c642918bbd2e1378633dbb9e8a1f874037438f4 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.839224 | [
[
0.31361230278237,
-0.227424112259722,
0.133885813410661
],
[
0.03220804721579284,
0.001840275972095821,
-0.02226063248345696
],
[
-0.01341478806513228,
0.153163378586278,
0.261960013442529
],
[
0.04778378986051281,
-0.04341337538869459,
-0.09423054671150... | [
[
0.0014005970591602832,
-0.000059475591742675993,
0.00005669806360749078
],
[
-0.000059475591742675993,
0.001067045096559513,
0.00003165006575934776
],
[
0.00005669806360749078,
0.00003165006575934776,
0.0010495495751179484
]
] | false | null | null | null | null | null | 0.63112 | 0.200769 | null | CO_94ee725005446f02a83e60a85 | 94ee725005446f02a83e60a859c8d0578a8fa5c53fd5cf376c3dfe9c8ae3cc7a046d3f38253b4f934c408524b2a48eb37dc7a57e2288d423a135d4dd59cc8278 | af1d70dc9e5b57853ca6461bda69da850accf4a3a78425cd9c2a139f0dc95621232ca415034a0d08ecc4d4747d8506a846399843b3600115643e7224926bb033 | [
[
12.5547902426712,
0.042627940989924,
-0.03433995590390181
],
[
-1.085430398668918e-15,
12.5725801004799,
-0.02012283949540999
],
[
-5.47504979071407e-15,
3.279600321572975e-15,
12.5593119498328
]
] | [
[
12.530460627991,
0.06320396652967836,
12.4976832099707
],
[
12.543966378458,
0.08822177606749723,
6.24904656930623
],
[
0.005993728789406764,
6.22143520583995,
12.4978857590264
],
[
0.004850855086292344,
6.33276263398852,
6.27405211658646
],
[
6.... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_1708b04dcfb1ec80559ca42b2 | 1708b04dcfb1ec80559ca42b2f733a465d98d8200feaff04ee37c210b66d35dea5d5ed13abf20967461ddcc4602763a7b8a54593577971f446be2fcdab5db2e4 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.759099 | [
[
0.399547252944995,
-0.27208707216743,
0.159285201614746
],
[
0.02796613574655684,
0.02201073374803927,
-0.03961321917364236
],
[
-0.01426636472664535,
0.191801191471618,
0.285690891022962
],
[
0.0496903572553445,
-0.05759307813128201,
-0.103749620901422
... | [
[
0.0016475337460610136,
-0.000018501801300436927,
0.00007894531560740335
],
[
-0.000018501801300436927,
0.0012334388735076468,
0.00006476449471565651
],
[
0.00007894531560740335,
0.00006476449471565651,
0.0011442334740293697
]
] | false | null | null | null | null | null | 0.720764 | 0.232473 | null | CO_387773b7cb6e2e61a5c5f1904 | 387773b7cb6e2e61a5c5f190461d425eae3263472ecd5947a23839ed7d505b6d1aec23ad9c41f97d04664d15c7cc5ca263546059b7596d5f10c912d76e0db9dc | b45cd175d3948fda7342e21a45749bce478237dd2d6d19cb16d23eb7f66fff343a00c851b0746d3a09d81129b78ac77ada7f9a9de2d626d4541bd53012b0cbb3 | [
[
12.5514224644898,
0.050154464627598,
-0.04051943127477532
],
[
-1.093260170327872e-15,
12.5733332344454,
-0.0229558406214423
],
[
-5.514100611457612e-16,
4.117377432689372e-15,
12.5571955128897
]
] | [
[
12.5205765056644,
0.07578475417139673,
12.4852694969841
],
[
12.5403575981852,
0.1007532474941,
6.24410839630346
],
[
0.006342983588244642,
6.20824174542581,
12.4858482253578
],
[
0.006772542591280887,
6.34129031538687,
6.26958344894753
],
[
6.39... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_3c1fa8dc76476acedade88f6c | 3c1fa8dc76476acedade88f6cf7ec7e692f2db7c456292eee3d3ce6907d2f39b7cfc83c3b1dccd72fdcba33b560ddf63df62fa541f156e162ae6fa380bcfe883 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.672706 | [
[
0.478621424100527,
-0.307465118478896,
0.186989753752413
],
[
0.02184656975880984,
0.04812330004193788,
-0.06126393825793507
],
[
-0.004018912087106068,
0.232936572653826,
0.32589939000701
],
[
0.06037555240167312,
-0.07720215382063414,
-0.12142749400549... | [
[
0.001913624666876671,
-0.00002996613071486516,
0.00011442681841963689
],
[
-0.00002996613071486516,
0.0012869312656085539,
0.00008018428161925591
],
[
0.00011442681841963689,
0.00008018428161925591,
0.0012568316009290818
]
] | false | null | null | null | null | null | 0.831755 | 0.258367 | null | CO_f7d75df0a7dee7fa3e6412cc0 | f7d75df0a7dee7fa3e6412cc0af3140bf91e00e7bce4f7a3e542498876e6b92f0c3fd89259cdbc91bb2cad544a865a50c9456cf108924ea775ff057f1ef7a858 | e9abc19783575ae79e59b7f8e55df77712afdb5ae57b54f01451389aec2a53bcc8f42b08a23119beed3666131bf571b63b6c88160e7c48606abd097d88b1a893 | [
[
12.5492710817937,
0.05611771090535166,
-0.04593968515225005
],
[
-1.095545769221399e-15,
12.5756198173718,
-0.02497762306465299
],
[
5.421862369221453e-16,
8.350160366405618e-16,
12.5560980329774
]
] | [
[
12.5118592739089,
0.08486414003064094,
12.4756157617812
],
[
12.5385986784178,
0.109486863601307,
6.24207605451984
],
[
0.004252359654872481,
6.19627616263742,
12.4753702037815
],
[
0.01232969503860678,
6.35201256057265,
6.26789674161397
],
[
6.4... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_1f5e6eb783dcb356be836b36b | 1f5e6eb783dcb356be836b36bb7eceaa22376a24945a1338f06c8eca05c3468b0947c028224393ef7397098dff538e915507c8a30471816127eaa786ea04ad62 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.588527 | [
[
0.564201290361826,
-0.336767553778359,
0.207523861722857
],
[
0.01786105342796507,
0.08543571634399469,
-0.07347733006057586
],
[
0.01413553244296184,
0.279291685213446,
0.351279960902505
],
[
0.05505549137631192,
-0.09731363590605802,
-0.132623511900121... | [
[
0.0021915290718136663,
-5.864658021108676e-7,
0.00007289716931804265
],
[
-5.864658021108676e-7,
0.0014121841451290576,
0.0000437289154197553
],
[
0.00007289716931804265,
0.0000437289154197553,
0.0013943169331375443
]
] | false | null | null | null | null | null | 0.929568 | 0.281577 | null | CO_f8e674c322484c2ddf696e5e6 | f8e674c322484c2ddf696e5e6dd3b307802795afabf821cfe17515e17c00a6432e4ce02416b2b96d0c821caa8aa7132e158c242dc7ac6f1ec434d0bbe4cb92bb | 03983faec1039fb5b8a0e3b11cd9157d429771771c14987831bc560a6e8547597c76e12f159b1bc0ffaf7880090b7c554c5ccf1a1236869b50dd3101d218be43 | [
[
12.5471540592842,
0.06236139808639199,
-0.05043083309014739
],
[
-5.425201627547818e-16,
12.5778908346799,
-0.02587484280129931
],
[
-2.190909443742157e-15,
2.739808737889899e-15,
12.5543446891307
]
] | [
[
12.5023412338176,
0.09358222309488981,
12.4668908985862
],
[
12.5366630049724,
0.117546074426086,
6.24011322659614
],
[
0.002928880171930378,
6.18663090665743,
12.4680615837873
],
[
0.01879636623259416,
6.36391066031735,
6.26738142729493
],
[
6.4... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_3da92ee51da9e3bc7f0d8c3cf | 3da92ee51da9e3bc7f0d8c3cf7a9425b200cd0092a24cd7e1ef281d650f089448ddf6451ea11862f7a5c9bd51246e1835e98878d5768153c0ecba2c35e941ca6 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.507511 | [
[
0.640828571445472,
-0.36435762826301,
0.229432521207231
],
[
0.01165925461722716,
0.127404910125835,
-0.10084568522388
],
[
0.02009777479019755,
0.324617380373952,
0.375388283098292
],
[
0.05398927724355634,
-0.119607184506701,
-0.142578959557727
],
... | [
[
0.0023775848306188817,
-0.000005028737402340459,
0.00007705938906782044
],
[
-0.000005028737402340459,
0.0015075062014922144,
0.00008293956217652355
],
[
0.00007705938906782044,
0.00008293956217652355,
0.001540601664418258
]
] | false | null | null | null | null | null | 0.988192 | 0.30271 | null | CO_e866516fc6781a1039ff1e477 | e866516fc6781a1039ff1e47753122e73df0d62bdd4d02065240d448d29bde4badc9061c4eab2e7afa6caef1a104e4c4383aa6feed0ba069c64a2157531790e2 | c4776909b82558fd0a865f1a18f2f5f7c0894c2bc29f6252139b5e2b37b2401ee69e2b2223ee84720b59415ff67779d92f833cd07505cde79f60e1e3b22ebef6 | [
[
12.5451445637127,
0.06977393503447092,
-0.05378906952765644
],
[
-3.831744795752909e-15,
12.5802703164189,
-0.02815631795842507
],
[
-5.513007035326374e-16,
5.760368825788314e-15,
12.5526736640694
]
] | [
[
12.4953901081965,
0.104157901887664,
12.4573420655525
],
[
12.5342115126493,
0.126418188104626,
6.24060040288069
],
[
0.00418575879815839,
6.17882786978604,
12.4617848319828
],
[
0.02509918488429458,
6.37568913165016,
6.26740271484122
],
[
6.4336... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_8d34d83ae436de24f4939c706 | 8d34d83ae436de24f4939c70607aaafc074ab064a4d2ea78de2db5153d89db6fcb35d22f0b0e5df8fec333be6e636d540f86528d106fd7bd5bfee015a5cf2953 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.421495 | [
[
0.713692899956056,
-0.403781778676052,
0.250601767805526
],
[
0.007112988773722192,
0.166412759597471,
-0.136658420444927
],
[
0.04329745482414479,
0.38519693662888,
0.391388850310187
],
[
0.04196229956625881,
-0.139986321873188,
-0.149278490184865
],
... | [
[
0.002589396432974283,
-0.000012059664357201062,
0.00007797543525233233
],
[
-0.000012059664357201062,
0.0015850161530281519,
0.00007421631691398165
],
[
0.00007797543525233233,
0.00007421631691398165,
0.0016709053539675331
]
] | false | null | null | null | null | null | 1.047992 | 0.324256 | null | CO_eae748f3dfd3827bc36631e8a | eae748f3dfd3827bc36631e8a09d58f0eac16ef596ae9b61c6c2514735a16a4cbe867639b6a95ce68eb42a6efcf2bb2288dc5a1083ccc50c85c460cc1f297431 | b661b27332990e406bf247684603b2ccd826bbe76a99ca03e6033a412565469e290fa2f570cfec98abed2c514a16b6100a9deb0e8a3a68b889d38a76a5e5cbad | [
[
12.5433730885098,
0.07810521818681163,
-0.05772011781683913
],
[
-4.377920702914094e-15,
12.5836675204381,
-0.02898623355947397
],
[
-1.643698178875476e-15,
1.64487599220778e-15,
12.5503404591295
]
] | [
[
12.4880566553877,
0.116888420595679,
12.4469232134129
],
[
12.5337473474343,
0.13621354926263,
6.23971435238697
],
[
0.005057508066162716,
6.17052684494699,
12.4566417734643
],
[
0.03194186829081652,
6.386063253704,
6.26768495601664
],
[
6.447132... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_e27cd8f8c39ceb6477abb6139 | e27cd8f8c39ceb6477abb613905751d2bba035af5f237d093770945b82ce595c1e7c7c6b08f69a2ba83dbb898ced5bdb4f8cbeadfc23451a40c80b21aa31175d | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.20692 | [
[
0.863731741052799,
-0.509302460017868,
0.278439927787725
],
[
-0.01929092238549044,
0.244128986646232,
-0.213437263261773
],
[
0.02132885881260226,
0.468788714772547,
0.418546693399366
],
[
0.0263779155543706,
-0.174825348183569,
-0.171843104908127
],
... | [
[
0.0028595695921341713,
0.000002894713296060072,
0.00007097331996294289
],
[
0.000002894713296060072,
0.0018037965432541533,
0.00005775048793660943
],
[
0.00007097331996294289,
0.00005775048793660943,
0.001995118853032854
]
] | false | null | null | null | null | null | 1.062595 | 0.357693 | null | CO_2fcccb2ed36ad6edd951acb0c | 2fcccb2ed36ad6edd951acb0cced69667e1d1d970c09f6312efaec88ba0f5868ebcf58ffd889658cebe93d3380691fa97c8a15974862b32521ade4d28fd0d4dd | d8e47d5c947e672016dc8ad5f9bfa503e3a187b7e5ad6046f74f95c337d75978137e23f02240fcee74b9e2abbf700824dc6bc8be4ab60182c7b76ce974c31340 | [
[
12.5427348800075,
0.100545607260018,
-0.07093209544352808
],
[
-3.82130484352002e-15,
12.5928066783882,
-0.03584630036320006
],
[
-5.464539363046509e-15,
-2.557587186104944e-17,
12.5453381082104
]
] | [
[
12.4766915674031,
0.147416224912202,
12.4206598367133
],
[
0.001729007330991598,
0.06481328116787657,
6.30640126151628
],
[
0.01731047518492792,
6.15319554698609,
12.4364365306143
],
[
0.0488782292885416,
6.40993961211447,
6.25993033894192
],
[
6... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_50c65af4cc9e331dc0b13ac8d | 50c65af4cc9e331dc0b13ac8d420a852ef4293b7bc632eebc5cb62d937e7ff85d3a28f2dcf56517cd35877c9d8dc9ee2c311e69823a72090fd6b365b46b88998 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -121.044452 | [
[
0.993422303063002,
-0.600301440218123,
0.295606152617804
],
[
-0.05051771451073922,
0.28427954533191,
-0.344561247557325
],
[
-0.008638155150954882,
0.545806105225559,
0.435888709786911
],
[
-0.01136695294704176,
-0.166757611718301,
-0.187835569380906
... | [
[
0.0029629944102704075,
0.00001699619657675204,
0.00004950003177107117
],
[
0.00001699619657675204,
0.002056264879441424,
0.00002327174567813401
],
[
0.00004950003177107117,
0.00002327174567813401,
0.002670436478201761
]
] | false | null | null | null | null | null | 1.197762 | 0.383266 | null | CO_a74b8fa26864d714d926637d7 | a74b8fa26864d714d926637d7ec65114cce3bb226f6d11acce9496c2c9edb72f445adb655e4551f97a28b86d26a64026b4246569d3baafb08b94d1784c81e1b3 | 94e9833937ed3489b8023def0306aa5afb338fb5e01fc336d754ad041800f2a934929e2ae3c030a47d68e1259405e4b1ccb0f236c04f7ae5d792fea8f0edbcd5 | [
[
12.5445416555991,
0.117967151943317,
-0.07896587185484391
],
[
-1.09044227334933e-15,
12.59886772705,
-0.04089565617564525
],
[
-2.186912751809091e-15,
-8.213208617191239e-15,
12.5345181976545
]
] | [
[
12.4633579555196,
0.165399346509125,
12.3844074092394
],
[
0.01975119497949911,
0.06772111033162181,
6.31215903263926
],
[
0.03509621380468285,
6.13443638677457,
12.4084361261607
],
[
0.07577793414793069,
6.41472710227751,
6.24943263530591
],
[
6... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_a30c7aa2b53f3bfe3fdb0ac72 | a30c7aa2b53f3bfe3fdb0ac7296647fde1985e92cbd9cb0c680dc99eda3c2431f9e278e743401a608d313b1af2d38d32e44e9c2c1eba43b6339d5f7205a91395 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.910908 | [
[
1.06452766830763,
-0.666744372477777,
0.289881644405403
],
[
-0.108359736746442,
0.344997049376859,
-0.469180963826986
],
[
-0.08136523083902375,
0.558982900768026,
0.399922701757864
],
[
-0.04051059622162029,
-0.163067569038904,
-0.2170008131172
],
... | [
[
0.002624336583174345,
0.00006314890951683958,
0.00002885851166339906
],
[
0.00006314890951683958,
0.002161748068803177,
0.00008626705171665741
],
[
0.00002885851166339906,
0.00008626705171665741,
0.003127073322721275
]
] | false | null | null | null | null | null | 1.289108 | 0.396918 | null | CO_e125b3e4f6a8eddd374fae62b | e125b3e4f6a8eddd374fae62b0e7414b32c0cd1c2a5cd9d4be1e4a40ac41f45e76342d2e5197fefc823789cab26ed24d671c597c1f9e50bed2b6b81f49cd7068 | 1993ec2e69ce566e88053fc18e12af29ae0ce8e1c9d1c21716cc164f348fa35b72b7c18dd87a64de4b10238f1403d66a15b760b9e5e4e0c0b4083bffd6025e15 | [
[
12.5470590575608,
0.134420280332553,
-0.09110500423199581
],
[
1.116617358322692e-15,
12.6068931163797,
-0.04679484463095204
],
[
-5.455155814005595e-15,
-5.71294842851511e-16,
12.522500966632
]
] | [
[
12.4533303551263,
0.172544280416633,
12.3442218650729
],
[
0.04519165655037004,
0.05714363801111936,
6.30929313068704
],
[
0.06179065575197837,
6.12474524324133,
12.3868372452724
],
[
0.09180842698736842,
6.41592260948647,
6.24362061271979
],
[
6... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_683e07547b48ea4fca4f294e1 | 683e07547b48ea4fca4f294e16e8413fe8c6590c55e42e54bd4012ce40c99b64349077ba806a85569eb654d12f672fdb6c2ed38643f36dda5f7b8d7cbb48bfb9 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.820882 | [
[
1.04925902452956,
-0.73994883771525,
0.290399683075906
],
[
-0.167552763427514,
0.312360370546817,
-0.518321081634985
],
[
-0.14395643216807,
0.518310604982044,
0.366071707414226
],
[
-0.07634603290107982,
-0.114283504765257,
-0.332210240225467
],
[
... | [
[
0.0024333136710909683,
0.000007228282956456739,
0.000017630972585715353
],
[
0.000007228282956456739,
0.002296948314275327,
0.00010303876651042379
],
[
0.000017630972585715353,
0.00010303876651042379,
0.0035439309865318382
]
] | false | null | null | null | null | null | 1.316359 | 0.400602 | null | CO_18f97b2a47dded24c22c34e48 | 18f97b2a47dded24c22c34e4827f6008aaa7f6d83ffc49c98d70c7c5003c4d7d96b2c67fb1066f660cad1a83ec319d2ca984d2ad33c71baacfaff466cc7560ce | e699bca4572cdc802d932cc30e5dbe7ad18b453365d827adea508fa30f8654cdf8c8bc97fc1747c493f16e321af5bbecdabb1fffed09a16cd9909d6bbec37feb | [
[
12.5502821959379,
0.150443422116707,
-0.109378090995361
],
[
1.435513169423409e-14,
12.6118530413797,
-0.04857783785749831
],
[
-2.070347357734388e-14,
9.659900715932519e-15,
12.5124028093626
]
] | [
[
12.4519012969576,
0.168252895201724,
12.2995438659611
],
[
0.07754454280792429,
0.05412986130707642,
6.2959178495296
],
[
0.08360602536110676,
6.11652273461549,
12.3711840317983
],
[
0.103759320553687,
6.40817197548739,
6.24990612026656
],
[
6.53... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_0c2552af7651ed2649511b8e1 | 0c2552af7651ed2649511b8e11f9089bef59d91a1f153aca3ddd8355ae6a82f4dfd6849f13730ac873c4e89589415f5ebf2cabd812df9121a335872c70684582 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.713878 | [
[
0.985335406638979,
-0.775602726760739,
0.329188685554898
],
[
-0.228095000470998,
0.251471056957598,
-0.553383049606603
],
[
-0.222261075627427,
0.471214696703695,
0.355118599138378
],
[
-0.112012638021314,
-0.004530558285764292,
-0.467293010512002
],
... | [
[
0.0021156215161969804,
-0.00007932869683588196,
0.000003797800361390761
],
[
-0.00007932869683588196,
0.0025061462604476364,
0.00019229009202334507
],
[
0.000003797800361390761,
0.00019229009202334507,
0.003653419495847533
]
] | false | null | null | null | null | null | 1.296461 | 0.408923 | null | CO_034f83a9507e392e8bc161a29 | 034f83a9507e392e8bc161a29df53211af097c0eea7b8065a31651da7974197e45974613f79f762dbd389acef54501b0391f004469a47695c09e01587adeee20 | 52f86fb22ed96b8e66b77396d9277c74028a6c7c4ce4e2f766b04af66c5bf24567b38887a50bef5b543031d4ab1431be3d2e12db27667c7ed88854898a6cfaf4 | [
[
12.5525427613914,
0.163873714980882,
-0.127213396370566
],
[
1.521478675144241e-14,
12.6167941945031,
-0.05080633988106089
],
[
-2.722975397276523e-14,
1.25845737908003e-14,
12.5070599618121
]
] | [
[
12.4572360625618,
12.775071642538,
12.2050093503717
],
[
0.116880000617274,
0.04916597715636126,
6.28207286492378
],
[
0.109447489561248,
6.10430186295845,
12.3619289739176
],
[
0.124209150435478,
6.3919557461736,
6.26314764094763
],
[
6.54129634... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_c175d5526cbffa5a0f4c8c8ce | c175d5526cbffa5a0f4c8c8ceed535822fa0984e095d9a1d1cbba74c36d75c6f65a2b5414b04940073e188f5d73f0a0cb002532bf5dce06d954e449f77f85b50 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.546711 | [
[
0.818150144522627,
-0.708397863330543,
0.356098279831366
],
[
-0.319576562095984,
0.145509943655577,
-0.513387133619349
],
[
-0.300817758753768,
0.388954774375259,
0.324737807230886
],
[
-0.180269861985712,
0.204329217829977,
-0.572958586829101
],
[
... | [
[
0.0017930747014966181,
-0.00027107235687461045,
0.0001356526026108326
],
[
-0.00027107235687461045,
0.0026745858104508676,
0.0003410188193241298
],
[
0.0001356526026108326,
0.0003410188193241298,
0.0036272107228577846
]
] | false | null | null | null | null | null | 1.139299 | 0.436212 | null | CO_ad43c97a1bc4776179d722182 | ad43c97a1bc4776179d7221823abe6c3fcb23b08097d5603c2f9d41a0ebaad7462a4f245d808b3404f0d885e94e184046e0a23f35babeb6630abe2d16328413d | d0eb82a64f9f7ca4be0614b1fde83db5998f9c34597bc744771a64f3eff3e206690d2dcfddcaa3d7db1a4c95ba1dcc84194ac26854bb07d1030c49a0c5ec1c8f | [
[
12.5521945393209,
0.175297755421119,
-0.160731228194223
],
[
1.641760079149465e-14,
12.6236414282136,
-0.05490926997546222
],
[
-4.683202576627013e-14,
3.750484734326352e-14,
12.5051305291741
]
] | [
[
12.4791703525954,
12.7550051295311,
12.145118435841
],
[
0.167483055491279,
0.0491932748666249,
6.26199332642306
],
[
0.147948158039219,
6.09831927431945,
12.3629590642646
],
[
0.157616271252075,
6.37344311220451,
6.26640328002893
],
[
6.54360691... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_a8cf5c805368e48a1c5130da7 | a8cf5c805368e48a1c5130da79f3b6c6850c69ad59274bac23600cf07f00985925b74afb4b9b65555cd24c8652233ab835ec94a969be80afaf0692b06c9bd047 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.336158 | [
[
0.492227627570176,
-0.318304534093891,
0.423281310219792
],
[
-0.519505610179939,
0.04612099520325095,
-0.30260386265365
],
[
-0.340981274821495,
0.176962041691302,
0.291859008941522
],
[
-0.317649981066428,
0.396683414924355,
-0.515529670889815
],
[... | [
[
0.0017396839656314627,
-0.0004901222827024347,
0.0003639188315566014
],
[
-0.0004901222827024347,
0.002498142943095535,
0.0005967417028307295
],
[
0.0003639188315566014,
0.0005967417028307295,
0.003956840368589131
]
] | false | null | null | null | null | null | 1.228083 | 0.469795 | null | CO_2095176b05565046c2716e04e | 2095176b05565046c2716e04e961c7f699c0ea78360f1fc718a7ef1c83c1bdf10b2b271a4bdefc4a82d7685a58fb6fb025d9c55837e68b15cb393b87036fc7c5 | e867063d781d93c5cfe7f135d96b5612386ddb504a952f2928571da6288dcd769c22dcabd619b4c0e12dac8cd441a8c314464432fc9da3cd409f4878f812973a | [
[
12.5556709207345,
0.184610762479541,
-0.204159109929364
],
[
7.400240904494713e-15,
12.6356254780019,
-0.07274891727653914
],
[
-4.353906513414187e-14,
3.479291718817446e-14,
12.4980324451361
]
] | [
[
12.5402161895636,
12.7105421921439,
12.0580051980153
],
[
0.21341289188715,
0.04809169077611642,
6.2101204029883
],
[
0.17799709138077,
6.1200461167788,
12.3455571170273
],
[
0.189168514807929,
6.35784819268047,
6.2362992716112
],
[
6.54528296046... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_6b8cff4c8c8c9b00fabe2cf6d | 6b8cff4c8c8c9b00fabe2cf6d3233eb2a056f678437a44bf8da5334347c7885ec97db58656ed058f2647436964fde8feb1b6b0fa75b6723f59fb1aea8bcd1ae0 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.296015 | [
[
-0.001913413561312226,
0.517806035771685,
0.710512055742875
],
[
-0.722867836905742,
-0.07704289351019622,
-0.142870560245459
],
[
-0.243979288432828,
-0.345349011470645,
0.202312052779668
],
[
-0.731488708165889,
0.615074431622322,
-0.197917766955244
... | [
[
0.0018361361604374749,
-0.0008154168459679037,
0.00044535460188673356
],
[
-0.0008154168459679037,
0.0013240512124096963,
0.0007760692713421474
],
[
0.00044535460188673356,
0.0007760692713421474,
0.0027821473922208417
]
] | false | null | null | null | null | null | 1.44727 | 0.453082 | null | CO_aa9bb58064132e540a98b4e26 | aa9bb58064132e540a98b4e264c6dc80677ee9896207402580168f5e1c9bcd74d52d8161192ee2adacb391c7eae331916c3a0661e9dbbf1b9131fb49e89625ec | f30dae811ae24a4fe1af8e4ac401ede23ae3a58a3b6c4553a0c36ffe76bb802602eb7a5be12f0567ff20b5be7e39ddf13256a0404b7a9b8c136067c486ecdc87 | [
[
12.6026281244335,
0.203469907272917,
-0.262512987652945
],
[
2.260832092370121e-14,
12.6653706957696,
-0.108778846689279
],
[
-1.582176722625272e-13,
1.858117035268308e-13,
12.5214144894878
]
] | [
[
0.123033639357326,
12.4522560374323,
12.2250413514963
],
[
0.231759508428997,
0.06055389323726114,
6.12622178476125
],
[
0.159408595218413,
6.24912234771156,
12.3554306468692
],
[
0.212136713497336,
6.31059238943928,
6.183101294289
],
[
6.5267036... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_304691d0972385177f7832628 | 304691d0972385177f783262828436299e28925d5d93bae40bf7f30d78ecf42297dd2a2755f7c851e2eb889f34647efb507920028a5aeddec3b5fc34aa4d5810 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.50938 | [
[
-0.638880306467496,
0.757344992725997,
0.135752945843638
],
[
-0.133357373067485,
-0.201567955882044,
0.279900864973347
],
[
0.100657778978573,
-0.569197361733362,
-0.321935711018341
],
[
-0.220029392184128,
0.60128263216872,
0.001142710854318742
],
... | [
[
-0.00026956523481673375,
-0.0005560011902418943,
-0.000311285348991528
],
[
-0.0005560011902418943,
0.0006260769859734556,
0.000299025721032076
],
[
-0.000311285348991528,
0.000299025721032076,
0.0010944911297136937
]
] | false | null | null | null | null | null | 1.000084 | 0.401202 | null | CO_0ce52eeed58bde20ed16692fa | 0ce52eeed58bde20ed16692fa9dc997b8fa7fbd740defca6a6e02c4aa72d6a2ec286ac022f147f2a49927a319622f5fe8ca37cbe7537ffef3f866987c4eb1477 | d7182474ff46224e56adcd6de0ee2b74eea02814ecea0a92574ab658693d440f012fb3b99b05e5e40caa99f6ef1497057ff21d403487907a8ba3907809c7d496 | [
[
12.6814999773794,
0.230774909152505,
-0.282135912524621
],
[
1.875966086404464e-14,
12.6975454949095,
-0.126741832561748
],
[
-1.632993275711479e-13,
1.752114010067956e-13,
12.5762709306188
]
] | [
[
0.250440735681465,
12.4452852715392,
12.307420344645
],
[
0.144735001039679,
0.106809527660456,
6.0158420264389
],
[
0.08454130124968498,
6.35256509587183,
12.4549444027335
],
[
0.145120597478805,
6.33067718201404,
6.14379274083184
],
[
6.5048883... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_12b54ef242d4128d087b72478 | 12b54ef242d4128d087b72478c204369f1b4d15b40c8aa4169f5fd45758923dcb9fa280df66899e6f9e1056a3d90dcc137ad7e99884ebaf378982d0fa757d427 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.497827 | [
[
-0.682081602862681,
0.774384796254902,
0.08098721567568068
],
[
-0.06664928041807444,
-0.225485004112108,
0.338998298813312
],
[
0.141582943005173,
-0.568217475348556,
-0.359169989450782
],
[
-0.172337625079518,
0.57939627439253,
0.01593670893579947
],... | [
[
-0.000431987086951646,
-0.0005280884933823071,
-0.0004078752231067227
],
[
-0.0005280884933823071,
0.0005487850149890896,
0.00021294370712409037
],
[
-0.0004078752231067227,
0.00021294370712409037,
0.0009792709719658895
]
] | false | null | null | null | null | null | 1.035116 | 0.406902 | null | CO_48e3e033d2ffd742daed3672d | 48e3e033d2ffd742daed3672dd4297dd2a83618a2dd84b5c1baaf9749081d47c7a4b0d7730e7d7fd280512d6d798b96a0c321dbbf267399b64003f22a993e68d | 0a34bafa1bd225c52f3094d45542094f6cf3fd8bbe48e78f335428b33a2e6d955b2fcd4cf4d107c3886278cec4d0fd66f61066dee250c3dd13c7454f770fc837 | [
[
12.6900823015092,
0.234038137794025,
-0.286295509334278
],
[
1.395068125943048e-14,
12.701107840305,
-0.128955396636464
],
[
-1.611729111990547e-13,
1.795036694718463e-13,
12.5830550718761
]
] | [
[
0.259554194861976,
12.4458776898565,
12.3134428011842
],
[
0.132634804674157,
0.112317891838655,
6.00670529321792
],
[
0.07396785249295544,
6.358897043931,
12.4638321896652
],
[
0.137782848958549,
6.33917410892332,
6.1422200295091
],
[
6.50153488... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_3d84c6e521d07f21b32699b55 | 3d84c6e521d07f21b32699b55da5f250759864101f571ab8c1aee14732933cfb0bb24dd753a5a3f0d4f2772d6484a1b5b678f490c5edc32d6cabd2b3bfd8202a | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.505014 | [
[
-0.826262301563805,
0.657116279424705,
-0.149199424086299
],
[
0.402824610876321,
-0.178115325998515,
0.562782472383695
],
[
0.351266666936288,
-0.337081913689408,
-0.353566250503818
],
[
0.132234837708226,
0.09040761198950469,
0.101744255509116
],
[... | [
[
-0.001185000732529326,
-0.0005102707514967061,
-0.0004873381223183425
],
[
-0.0005102707514967061,
-0.0010397884746877716,
-0.0005068211059247932
],
[
-0.0004873381223183425,
-0.0005068211059247932,
-0.001124770287190381
]
] | false | null | null | null | null | null | 1.066195 | 0.437519 | null | CO_40dead6a996225c0403ab1bd2 | 40dead6a996225c0403ab1bd252bf21f3a4552fbc0e411e13811ad7933e2de51adae1f91568a26cf292c0d4d3154e1f8700348e3b1ba049935206a7f2dcf35ef | 7779a2a33c82951809a78ea959fb2e7348c281ba7e99bf07c361851ac3d93669b44a0a9af90eb6daa2ecd5eb6cfaabdfc5e79c5298b901a3ad4ad081cbcfd3f7 | [
[
12.7659988244284,
0.285231192322644,
-0.328795154471076
],
[
2.470225503506501e-14,
12.7487758444257,
-0.139009848811074
],
[
-1.506108264409636e-13,
1.810593218059343e-13,
12.6284834651919
]
] | [
[
0.352296020935861,
12.5500438280002,
12.3451880191963
],
[
0.03722214516719315,
0.121309626771484,
5.95928100343157
],
[
0.02025354695258823,
6.39774783307551,
12.4981692027375
],
[
0.103691470035295,
6.4883220493403,
6.09400060498071
],
[
6.5015... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_e5ae0e86381245dbaebeff940 | e5ae0e86381245dbaebeff940106a14c57e28bf47a1733d8783293c6ad52aa80c9da10b72e9433de4bc7f9887e0d94784e3834eb4040ece003286eba1a17dbb9 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.55076 | [
[
-0.626192237955051,
0.456901758844452,
-0.179487646579525
],
[
0.68591195683877,
-0.09548719182004158,
0.566568379815177
],
[
0.387392774270586,
-0.140405274858262,
-0.234711391597058
],
[
0.479564787548217,
-0.118098790889779,
0.204662231566578
],
[... | [
[
-0.0012247002430993657,
-0.0007296695469942537,
-0.000025023168743197293
],
[
-0.0007296695469942537,
-0.0017368931524972607,
-0.0006156693272089132
],
[
-0.000025023168743197293,
-0.0006156693272089132,
-0.002582019300641652
]
] | false | null | null | null | null | null | 0.998573 | 0.435405 | null | CO_ad1d040cfa51bf0ac095b37b3 | ad1d040cfa51bf0ac095b37b3bc3f2a056f6994bf930cc1849330e17948e7475f03a8926ce1df46fd9b865b717f026a0bd7976a0e43f80f91b2ddf942fc4f1f8 | a9d5efc694d13e0604c2714df3290c8f9e47ffd8355c593852dd18abba166382ebbc21e6d4bcd4e3dd8a4122acd737101f66ac9822d5447e036fbb37510d7e18 | [
[
12.7997728469357,
0.304269833630744,
-0.356213729334746
],
[
3.003644083646666e-14,
12.7741670078778,
-0.13574756561315
],
[
-1.586311925456297e-13,
1.796722014772766e-13,
12.6426016126
]
] | [
[
0.370520713412562,
12.6644398661858,
12.3750119258816
],
[
0.01600648177355362,
0.119556211501128,
5.95227726542231
],
[
12.7933811631861,
6.7082379054838,
12.1262360903896
],
[
0.0902435779383715,
6.57517565287334,
6.05377777796606
],
[
6.528656... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_5b400c4c31e5d2a558c666978 | 5b400c4c31e5d2a558c666978d0114ea2320dc31c4de9705496a0eb6472312706811bd586a3431db74f003538f35b29083e862f3026a330a98169ca731b21c20 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.439225 | [
[
-0.408482702282962,
0.009489185137077432,
-0.629402583066111
],
[
0.771249612746727,
-0.15448507584581,
0.452618319849666
],
[
0.240862891672615,
0.06340334390652808,
-0.07907809929595452
],
[
0.297989690474403,
-0.105989404183385,
0.294304906540853
],... | [
[
-0.0028067986889628947,
-0.0009321304611865924,
0.0010472955498692794
],
[
-0.0009321304611865924,
-0.0016180562528600468,
-0.00026631560443393534
],
[
0.0010472955498692794,
-0.00026631560443393534,
-0.002966848864843248
]
] | false | null | null | null | null | null | 0.907499 | 0.412257 | null | CO_f56abd8349c474c03a6cfb9fa | f56abd8349c474c03a6cfb9fa0e1f53b843efeb903a08b102cce5adf8bfc6abec5ac0096bdc45abf27e4e249427c78f11b9c4273cf527f7c3ce8d8a8080b32f2 | 5a84e39e3f8af65d85fae3c8d155bb607cca455e8b67f4b1eb5392633f45b873c36de720abc94f5a89fc184ca8e6a63eaf173711dc0839faaf46f4693e94c8d8 | [
[
12.8533687990221,
0.284093427439156,
-0.406228897115495
],
[
3.447750301086794e-14,
12.7903069640994,
-0.158815958393126
],
[
-1.566276290174608e-13,
1.757971447032262e-13,
12.6621635775287
]
] | [
[
0.320092854816536,
0.0422997783576283,
12.5745074893691
],
[
0.01115967808143567,
0.134895086568653,
5.92033871675626
],
[
12.83363528433,
6.72476459757302,
11.9919009434162
],
[
0.168260207833276,
6.62544147721684,
6.01832049845337
],
[
6.586214... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_b21df392d2dd03c53c79246bb | b21df392d2dd03c53c79246bb83dc3049ee60c29aafdea66223ba2d31fef087551ab4009e9a85c4aec092e9c549e27000e03632502da76a1f8ee3cf1d5068b28 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -120.167545 | [
[
-0.480386316414636,
-0.418018827385377,
-1.39770963844091
],
[
0.671485765191479,
-0.251741259374735,
0.510002052081907
],
[
0.0506446538888675,
0.293385598135084,
0.112461593406621
],
[
-0.240556382121969,
0.03441554102551797,
0.06102446309879588
],
... | [
[
-0.0036145138295648575,
-0.0006890460958311282,
0.0015959134061429938
],
[
-0.0006890460958311282,
-0.0018811475548687461,
0.00004140852806826105
],
[
0.0015959134061429938,
0.00004140852806826105,
-0.0011785536835450308
]
] | false | null | null | null | null | null | 1.535937 | 0.451896 | null | CO_72aa5af6c284c225bfdd20c0a | 72aa5af6c284c225bfdd20c0a3107e42337f08b2c52eeb3e15d30bfefc0e2491a9b001c3fafb8267c6066d0150072c668a7eed7391d3871b87ec391cb0bb1a6c | 3cea697def9654e8f8c480ed2b18a2aa013ddcc6451225d03c68a9ebcd01e19e58a29f58260536619d9657a6b811e0d3fc81528d7c7373f690fd5cf6e617046a | [
[
12.8934533645072,
0.21988956704724,
-0.443273726690964
],
[
3.617192929527551e-14,
12.7959612065259,
-0.181977908853013
],
[
-1.645816086378997e-13,
1.7030275986506e-13,
12.6650103817593
]
] | [
[
0.299904895685412,
0.189226852057669,
12.5883798399353
],
[
0.02886559124900278,
0.129415982276683,
5.93977780447685
],
[
12.8789381313209,
6.6896260674038,
11.8596236772618
],
[
0.251121294831484,
6.63074469190246,
6.01127580271985
],
[
6.673381... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_571de4c8dd7308ef22951dd42 | 571de4c8dd7308ef22951dd426bb4fe2fd88354c39a27df0f7aba468c2dc768bfc647c26c422cdeb0663f1cde2e922ef2f1ee9fb21726ac04cac0014d4d34cc2 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -119.988491 | [
[
-0.375075194521826,
-0.644218508257708,
-0.953644374189666
],
[
0.4812709807318,
-0.131446964986808,
0.389597257864998
],
[
-0.07380872277432876,
0.684773040789933,
0.42735980081774
],
[
-0.521175574200516,
0.07986465614940273,
-0.483485549319826
],
... | [
[
-0.004223267982349353,
-0.00030591447978211005,
0.0014043525850974208
],
[
-0.00030591447978211005,
-0.0020124362227045673,
0.000024175208540472073
],
[
0.0014043525850974208,
0.000024175208540472073,
-0.0003953671744480813
]
] | false | null | null | null | null | null | 1.210428 | 0.441835 | null | CO_5d1f7b4843ff3b189440cdc9d | 5d1f7b4843ff3b189440cdc9dda16a1aecf920056792c0dd2a6b38e869493cd2c9af3d60473cdfe8f8d430391ac1b8582c7ef26b1e5f5d21721d30e0610a8b2b | 2107715f82bfcfa65e406e3d73dfb8b8c944a9d5737f9cd9fb43666582d03ad025a8e63341bb434474916f299a92aac2e3fe1bed8a460bbc0c8909d0e0d2927f | [
[
12.9148909189047,
0.180272047921887,
-0.459340230525825
],
[
2.226459163346998e-14,
12.8037558508396,
-0.181163369048467
],
[
-1.736305643170626e-13,
1.707011542214856e-13,
12.6633062659658
]
] | [
[
0.303382578235673,
0.299489991394234,
12.508489205882
],
[
0.07463503921746106,
0.102067753652115,
5.9574956146265
],
[
12.8930370520968,
6.62870175278805,
11.7662700935142
],
[
0.311205474498136,
6.60893377471246,
6.07932819666709
],
[
6.7351502... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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_2d5b46fc22aa4b3743111a749 | 2d5b46fc22aa4b3743111a74954c79bc6090474314b77fe390691fded9acbb4b8f7b24a8ae60bc087cc5701bb1adb6bc7c124bafa2745a560b7a152bb5bcc631 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -119.759427 | [
[
-0.195627237570212,
-0.681296261944252,
-0.352812751446129
],
[
0.403233218287108,
0.03247447102106987,
0.238038737980011
],
[
-0.117751767471391,
0.814403752128734,
0.62420960031929
],
[
-0.476370116157559,
0.01626548500116229,
-0.783247507005932
],
... | [
[
-0.003912490097785273,
-0.00013310577082150619,
0.0009393661639636254
],
[
-0.00013310577082150619,
-0.002083971582103778,
0.000012309435442798332
],
[
0.0009393661639636254,
0.000012309435442798332,
0.000163780769943578
]
] | false | null | null | null | null | null | 1.281961 | 0.460719 | null | CO_65e1f8baacd9911f8801b29cf | 65e1f8baacd9911f8801b29cf50b9229837ca77561dd97a9306c92a763a10d45766c08bd68c4f8c410eb15362e691066f8987a429a3397ab7190ee129e931b38 | e06a4d5ea39300f121095c0cf3294ae9eb85a8b0d83eb0b444971bc28e4a24fa3f1fa8aee2a0702583a6156a0fee7bfc60df3b2f702e466a7bebb6154382dc94 | [
[
12.9141559415289,
0.171596985416464,
-0.463444707569758
],
[
1.723645577895648e-14,
12.8149455766498,
-0.176295057419279
],
[
-1.872150776160875e-13,
1.640115572263143e-13,
12.6610044423033
]
] | [
[
0.313311840060856,
0.338841529801969,
12.4147723858513
],
[
0.116363870803428,
0.08079112432568875,
5.96613920213663
],
[
12.8581758390642,
6.6174033691826,
11.7343453311981
],
[
0.314227333753958,
6.59476156964203,
6.14823193128524
],
[
6.776643... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
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,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__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, |
End of preview. Expand in Data Studio
Cite this dataset
Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF phase transition. ColabFit, 2025. https://doi.org/None
Cite this dataset
Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF phase transition. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_3qkh1wmrfjz8_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Halide Perovskite Ion Migration MLFF phase transition
Description
VASP machine-learning-force-field (ML_AB) training set for the CsPbI3 halide perovskite, covering the cubic-tetragonal phase transition. This is one of seven sister datasets from the same publication, each providing a VASP ML_AB training set for a slightly different characteristic of the CsPbI3 perovskite (the cubic-tetragonal phase transition and the migration of iodide vacancies and interstitials in neutral, positively charged, and negatively charged states), all generated to train machine-learned force fields for ion migration. Each configuration carries the total energy, atomic forces, and stress from VASP single-point reference calculations using the PBE functional with Grimme D3 dispersion and Becke-Johnson damping (PBE-D3-BJ), on 2x2x2 cubic supercells (~40 atoms). (Plane-wave cutoff and k-point details are reported only in the paper's Supporting Information.)
Dataset authors
Viren Tyagi, Mike Pols, Geert Brocks, Shuxia Tao
Publication
https://doi.org/10.1021/acs.jpclett.5c01139
Original data link
https://doi.org/10.5281/zenodo.19951919
License
CC-BY-4.0
Number of unique molecular configurations
862
Number of atoms
34520
Elements included
Cs, I, Pb
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 9