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 | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1158718510311201578714806 | 11587185103112015787148065686707431853593983409675462755191551743569110782748074805790758226080675945994017452587646103005643031909458713630818636934725699 | 2025-04-16T16:50:04 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -27.212375 | [
[
0.00073621,
0.00042505,
0.00035369
],
[
-0.00083812,
-0.00048389,
-0.00212687
],
[
0.00027711,
0.00015999,
0.00073644
],
[
-0.0001752,
-0.00010115,
0.00103674
]
] | [
[
0.00016232106162561725,
-0.000015515730086978435,
-0.000023580449564378015
],
[
-0.000015515730086978435,
0.00018023708263562748,
-0.00001361417943366859
],
[
-0.000023580449564378015,
-0.00001361417943366859,
0.000014283225521399395
]
] | false | null | null | null | null | null | 0.002337 | 0.001279 | null | CO_2733469292579517106154475 | 2733469292579517106154475245086743014565734698410739322771529374345893613459159880223613333188345299977941722034149127083263806805288974491533522656638187 | 2733469292579517106154475245086743014565734698410739322771529374345893613459159880223613333188345299977941722034149127083263806805288974491533522656638187 | [
[
3.57673278,
-0.0003949,
-0.00001044
],
[
1.7880244,
3.0977389,
-0.00001044
],
[
1.78787248,
1.03222866,
7.52754976
]
] | [
[
1.7877588088972347,
1.032163031392492,
6.138092038352232
],
[
1.7882133891152863,
1.032425481479616,
1.4130780314433848
],
[
3.576577848737797,
2.0649381839377954,
3.760878825383835
],
[
5.364265153255927,
3.0970599312837224,
7.506786732546287
]
] | [
true,
true,
true
] | AuCe2N | AuCe2N | A2BC | [
"Au",
"Ce",
"N"
] | [
0.25,
0.5,
0.25
] | [
58,
58,
79,
7
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005119374_0_0__id_6087630"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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