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_4468648475388243537017170
4468648475388243537017170795029594826330167785104168339256473783342530081160827910959812651898934459497508743565538977897201421738257581303056628173670641
2025-04-16T22:04:30
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-560.151174
[ [ 1.69740766, 0.46081616, 1.72474092 ], [ 0.65875044, 0.9285698, -2.08745654 ], [ 0.40584999, 0.64434264, 1.37423433 ], [ 0.87277433, 2.74644197, 1.01187456 ], [ -1.81906482, -0.37970185, -1.57784794 ], [ 1.59331151, -2.50856506...
[ [ 0.1584025399916758, -0.006277699817500671, 0.008998809933202592 ], [ 0, 0.12047936583522018, 0.0024097512595535183 ], [ 0, 0, 0.16566339647839157 ] ]
true
null
null
null
null
null
7.104346
3.090412
null
CO_1339438252399822154690537
13394382523998221546905377934779385181906861031844790414633236724233733543696317446970383402333104507512338689630254147130800064375282442145582764974805819
6699776572172367524422040909382175433049622875897234235644607018824380932432351399492042976848287605639303202762037684558106782019073409543171753202060315
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 9.064220210954998, 8.483383164928, 0.061472820077 ], [ 6.927233940112, 3.880034878039, 9.828756140947 ], [ 8.146835386386, 8.199288482723, 8.515508230262 ], [ 4.942163947334, 9.893522017679, 3.5676391185429996 ], [ 4.688593292746, 5.760311595...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_15_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1012884560454630008902439
10128845604546300089024392101457890433164607525588974864985744137197067676255902743779070312737786326201596300783074253126029787000635954326479179559034212
2025-04-16T17:47:40
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.953704
[ [ 2.44558609, -0.37949586, 0.90124149 ], [ 0.83366357, -0.37668919, -0.45838446 ], [ -0.02883277, 0.85380544, -0.97506025 ], [ 0.3670443, 0.16879841, -2.5726308 ], [ -0.86907935, -1.07978247, 0.25965844 ], [ 0.70763311, -1.21881...
[ [ 0.027613879778066477, -0.0005978230100010706, -0.0003487502393593784 ], [ 0, 0.03067538747098912, -0.00012006310509258931 ], [ 0, 0, 0.02484394186835959 ] ]
true
null
null
null
null
null
4.398551
1.489914
null
CO_8053565082804509808159774
805356508280450980815977418211525506819417356164171974412138517672534359610486644499871846778316701786814192108951922021321164603393929770403070794290018
7177552850499689546093313185909501550026266855415405690645447223831575316952879222524309887378439759710639466598002196953094403305550197667677021167857040
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.313816253961999, 10.49695679878, 3.5049282131419996 ], [ 10.476476882665999, 0.13423501029499998, 7.041249843430999 ], [ 0.000768259957, 3.4631685486299997, 0.09981064975599999 ], [ 10.488253360637, 3.5856797014989996, 3.5800598272929998 ], [ ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_10_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1014316656873678996910175
10143166568736789969101754718787802651548464726427010043370458010198257550356683983880851282144721620611457720009844420660975946255094225395898486800587240
2025-04-16T15:42:56
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-560.318206
[ [ -0.28376855, 4.04097575, 0.7943109 ], [ 2.20369425, 0.26792331, -0.59903893 ], [ 0.33927234, -1.41218789, -0.12989537 ], [ -1.3913149, -3.21906363, 0.55244186 ], [ -0.35640126, 2.14747648, -0.3336129 ], [ -1.01517215, -0.06599...
[ [ 0.14354453171034562, 0.012285165152498525, 0.004755185958334514 ], [ 0, 0.14156956749047078, -0.023616971798718685 ], [ 0, 0, 0.15312189290810055 ] ]
true
null
null
null
null
null
7.543184
2.723456
null
CO_1213398153895579833339430
12133981538955798333394308247764567702727071137695779799622247789559351482605685510977669113114554758305196897087946825260190838318121398489951184260341919
11234381588348897007894501002935132840229158951010955870162673466523548299968780442290228649856325165257414135797572667054659327072029844098003176777211461
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 0.634796278804, 7.672838898663, 0.8954898137570001 ], [ 5.8052528845169995, 2.148964666045, 2.279998207105 ], [ 0.4116757149479999, 8.049595893245, 8.831261868481 ], [ 4.167724846290999, 1.004681796541, 10.073105540624999 ], [ 4.152438941172999, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_2_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4582708517449576799535507
4582708517449576799535507255721900281227984962135679552588894094784457200630765295527125932736242928027408322461781930147150836490508462599137822934423228
2025-04-16T17:57:27
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.483158
[ [ -0.00014058, -0.000342, -0.00029075 ], [ -0.00112424, 0.00118299, -0.00225623 ], [ -0.00039426, 0.001098, 0.00256456 ], [ -0.00073532, -0.0006912, 0.00049341 ], [ -0.00043421, 0.00112095, 0.00020573 ], [ -0.00052323, 0.0002870...
[ [ 0.034523456603917514, -0.00006319262725818948, 0.000014862144217352446 ], [ 0, 0.01929783828986453, 0.00004822882758170378 ], [ 0, 0, 0.019292641565675755 ] ]
true
null
null
null
null
null
0.007691
0.004092
null
CO_6706340056266361658027294
6706340056266361658027294435587478946623763127494724753268722630494722528879819518746722326321018607606643805997735658958399613885573325298361153332546157
7942362175430194605296639209224547695703660015324860576290418924654387106758772953647519835256802278450757767332311931222934112756501613251893102842913638
[ [ 10.313626, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_-0.0200" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1057596148440064433765768
10575961484400644337657682641575421848680574973886342937382029935711905632122185003116387030937829109859823384647121192754730490546965330259350528784957188
2025-04-17T18:26:41
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.958312
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.008054765849445604, 0, 0 ], [ 0, 0.008054765849445604, 0 ], [ 0, 0, 0.01582318721973452 ] ]
true
null
null
null
null
null
0
0
null
CO_8551028608084634308580120
8551028608084634308580120775842172013922218148590665704694898539361639076438728692594570881716954144392526992696724866494985002773723325889472790670594183
7064793467230756256178266993000016005231332225950311546890986317972532080509114017663385177984640842704972164636046105349568157776424164373626418816224589
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.418867 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.472952193711 ], [ 0, 1.7540215080360002, 6.945914806289 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.472952193711 ], [ 0, 5.262054, 6.945914806289 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_3_strain_-0.0100" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1017849750320286072918543
10178497503202860729185436619844336269564681062562424191112552711547103482024182785224541178933723774466100836345456902102456189620198217737498994478243218
2025-04-16T18:33:43
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.276646
[ [ -0.00018835, 0.00050733, 0.00000731 ], [ -0.00026558, -0.00022341, -0.0013661 ], [ -0.00008963, -0.00019151, 0.00134035 ], [ -0.00026416, 0.00105473, 0.00011664 ], [ -0.00043565, 0.00133292, -0.00176731 ], [ -0.00029812, 0.001...
[ [ 0.10002426426618347, -0.00014956308617232822, 0.00019250498103386132 ], [ 0, 0.05997076110873681, -0.000059520410397939576 ], [ 0, 0, 0.060002649827706186 ] ]
true
null
null
null
null
null
0.004809
0.002871
null
CO_1102632572875888937284396
11026325728758889372843964790766199705061906427596105167753727883721446593746860006926841361142895853843358126783609883066909856989373197755054774375213954
6481791737248321095821178246175931871453815372981725646502284740775063538627351911215887265476913591768132577804030901625316168155868293191827872049919791
[ [ 9.997903, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_-0.0500" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4677368436292208579833376
4677368436292208579833376629981466296964560135193539215372951133936278754390887746922802983091021728220757920452325114219936116483088331705788966084359678
2025-04-16T20:29:44
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-559.261164
[ [ -0.64066541, 2.38449459, 0.89889204 ], [ -1.7280849, -0.53940516, 0.96579903 ], [ 2.48305055, -1.98016616, 0.7955013 ], [ -1.60618521, -0.41362833, 2.04841521 ], [ -1.98412625, 2.31568584, -1.16540987 ], [ 2.67401543, -3.44900...
[ [ 0.15431571363620789, 0.004165810718588162, 0.008116246661686402 ], [ 0, 0.16109765688075134, 0.013839575276618592 ], [ 0, 0, 0.13430141290075678 ] ]
true
null
null
null
null
null
7.817743
2.984123
null
CO_8483408987557184529787243
8483408987557184529787243659981672957695880585464336297620973902645682666523190946761643021093315715701936137244198618756282092964896242630922460201274257
4376488744655133085948638283852999600123834553301383090709754018552950351213708638047448940663801529458742797683098570724967378880733821371137771906367011
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 0.55499161068, 8.070761660344, 0.32044586445499995 ], [ 5.856588887016, 2.230838037729, 1.569614072729 ], [ 9.867098387499999, 7.999275682099, 8.834922277926 ], [ 4.423669591207, 1.218083027976, 10.436428434331999 ], [ 4.000352034923, 5.05671...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_4_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4677573117891973032548725
4677573117891973032548725860304046553124742842081003916154754976752983635933030965198987918503540827924083980566738854516352685638262247554628933000318275
2025-04-16T21:13:40
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-624.214658
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.0026411153833259078, 0, 0.008071891651709715 ], [ 0, -0.0032900700094899305, 0 ], [ 0, 0, -0.0027943626700560084 ] ]
true
null
null
null
null
null
0
0
null
CO_1148101723443372624701680
11481017234433726247016803289194330634252628387077943460810528753179897155251078522099225259363947821687211727043758877134604184973207714608977039900461644
10264131440644293410228325794918678851736119203620238412385052431548046640389475302779654222414055692111461937688544195370825185367594739477769646330638792
[ [ 10.524108, 0, -0.105241 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_-0.0100" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4678406359482881701380705
4678406359482881701380705530913373374879754428699456989061233354471680584893680942860499259440500743944829436652743181676513074436600401358393241092918287
2025-04-17T17:35:57
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-604.72532
[ [ -0.18894583, -0.64716912, 1.10123397 ], [ 1.86831681, 0.31213194, -0.69674581 ], [ -1.24983584, 0.88827463, 0.90266626 ], [ -0.12662367, 0.47971181, -1.65525621 ], [ -1.05148144, 0.23848714, 0.55074163 ], [ 0.32810722, -1.1405...
[ [ 0.02535359755762578, -0.0008199494568482971, -0.0004827159128147977 ], [ 0, 0.024875754640645925, -0.0021778439934154858 ], [ 0, 0, 0.027254373389992738 ] ]
true
null
null
null
null
null
3.267343
1.426083
null
CO_2212033871711389006570168
2212033871711389006570168885505875578447970164789010736467411895368089982634356523712539528330943524256769846539270035331342836920715541638201329957430819
9857693439572169504380993068073436138621521521017813238196943425250432184506686319499613598893417859889615591975513640911473932028142245798712377829908342
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.098800335292, 0.144664402314, 3.46811487986 ], [ 10.358406903794998, 0.080446289196, 7.147175000515999 ], [ 0.033761341672, 3.550697563183, 10.397230341896 ], [ 0.007209014664999999, 3.366641420882, 3.6458986531969995 ], [ 0.127352243009, 3...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_20_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4774133489540316651629362
4774133489540316651629362386543601781857258570453181227360208251396072011613992493072177739002825248219205315385234816540988809762055179241902219151530252
2025-04-16T18:07:48
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.980143
[ [ -0.00041835, 0.00111605, -0.00021155 ], [ -0.00039032, 0.00083496, -0.00125095 ], [ -0.0003139, 0.00120466, 0.00146171 ], [ 0.00022666, 0.00041074, -0.00009158 ], [ 0.00010751, 0.00092223, -0.00109521 ], [ 0.00009011, 0.000483...
[ [ 0.01514393361194152, -0.00011164840859472865, 0.00005826209095061587 ], [ 0, 0.007646006177448273, -0.00006103453809678759 ], [ 0, 0, 0.007701056537598929 ] ]
true
null
null
null
null
null
0.006442
0.00367
null
CO_1270654929216202876213332
12706549292162028762133322791686855024798455043372147247692455050577377863676068789387304243513751504351650851428740074280167087028211280562412253696866175
13320185554318071475373295748252177687404924415707677660899826262297131427431215448085563427992656197490737492236342122011477384088769445755540021527488865
[ [ 10.418867, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_-0.0100" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4776543822211309559846048
4776543822211309559846048926238597280904645772024918664149190696465029550846128309624106984832298398446901266149308799685228831447974025781344529480455573
2025-04-16T17:54:59
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-609.503846
[ [ 0.49060265, -0.39217072, 0.34022159 ], [ -0.95394872, 0.6945053, -0.76787511 ], [ -0.98064635, -0.08390554, -0.10556655 ], [ -0.84153096, 0.1374474, -0.23430204 ], [ 1.37175965, -0.65205223, 0.46738767 ], [ -3.41349417, 1.3931...
[ [ 0.020326903424504147, 0.00359698122240881, 0.0007380977132280971 ], [ 0, 0.01604370743917424, -0.005748563491958302 ], [ 0, 0, 0.023587399952902873 ] ]
true
null
null
null
null
null
3.689769
1.547099
null
CO_3134301176583611601348929
3134301176583611601348929315373427281600604386285246920146286162840820980245397466552928880840073309443733237602674792499336404259531493301756534111362257
9199093259257805055519383717886057098523498158337782000874069722468909346052641926585679143703263187560684677503526302342877073039924808962325756386278738
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.399957048242, 10.45935493373, 10.553506885801001 ], [ 3.7556137466749995, 10.467681755734, 3.717391446846 ], [ 3.7430182253589996, 10.555483232931, 7.155854624773999 ], [ 3.5620512454849997, 3.496514982337, 0.037678712584000004 ], [ 3.369656110...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_20_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1024255212717654975684210
10242552127176549756842102677568487453902035738770792486398761278370009171681550316783156930248861209457169092455742747347239822097968997370067016033844521
2025-04-16T21:09:01
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.820385
[ [ -0.00006437, 0.00029474, -0.00026155 ], [ -0.00024863, 0.00044724, -0.00175814 ], [ 0.00029697, 0.00028966, 0.00205498 ], [ 0.00010064, -0.00022092, -0.0002357 ], [ -0.00014675, -0.00056006, -0.00188667 ], [ 0.00002339, -0.000...
[ [ -0.05196844733536634, 0.00008572307086307473, -0.00006285978630103351 ], [ 0, -0.09686812401650545, -0.00008788144713389642 ], [ 0, 0, -0.051915918245310104 ] ]
true
null
null
null
null
null
0.006817
0.003885
null
CO_2395341379749508881431017
2395341379749508881431017359726423732488911615957793883462297913015129412201538869909173097550061179827763241690234519797708068521075186859793860895066360
8742624465376030479556688223032126595205198873651186619067712340989907180043504324258199960369589951437343931451438418614942946247002468930124137517770327
[ [ 10.524108, 0, 0 ], [ 0, 11.155554, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.8592627185180002, 0 ], [ 0, 1.8592627185180002, 3.508032491964 ], [ 0, 1.8592627185180002, 7.016075508036 ], [ 0, 5.577777, 0 ], [ 0, 5.577777, 3.508032491964 ], [ 0, 5.577777, 7.016075508036 ], [ 0, 9.296...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_0.0600" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1068446756307000862389109
10684467563070008623891098084106617340932607201477543858782682018714257857458903145364615924771452085617949042253345731552728779987521176495248159788228995
2025-04-16T21:09:01
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-605.167546
[ [ -1.42929164, 1.99244356, 0.27363837 ], [ 0.75196528, -0.67809255, 1.24215034 ], [ -0.44040548, 0.08443471, 0.16026717 ], [ -0.61726143, -0.50193846, -0.40689105 ], [ 0.65349488, 0.58458812, 0.43781711 ], [ -0.15906219, 0.46136...
[ [ 0.028025064213944125, -0.00013963486116049559, 0.0006204460588768567 ], [ 0, 0.023819339862133634, 0.001084408514919206 ], [ 0, 0, 0.025444906398424463 ] ]
true
null
null
null
null
null
4.560661
1.458264
null
CO_6703227542700968665057772
6703227542700968665057772062125311863985389390737968794122020096209769548370486916701968833165694790985141576161273966860785497651030211925182956207925067
629461115893657968955282136680469074894129619774091521499719475742694640748742492907452112404158358810244679834394537170118877839920102288321483843161249
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.19438029323, 10.263595205814, 3.461358401882 ], [ 10.434338350229998, 0.16005064967199997, 6.961866489244 ], [ 0.079435974732, 3.540510225671, 0.024289643572 ], [ 10.517510383657, 3.518178066373, 3.534279953143 ], [ 0.010239958056999999, 3....
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_17_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1025622057024145129443890
1025622057024145129443890080265211225732833768235054060761785982568161779330425259614290847958560538481345229016686399787033181352562110103675710767054692
2025-04-16T18:49:39
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-556.540905
[ [ -5.22787404, 0.24822684, 0.28339303 ], [ -2.12317877, 0.78660244, 0.1660367 ], [ -0.10824372, 1.52125678, 0.49351794 ], [ -0.21057716, -1.09922785, 0.91870912 ], [ -0.25581394, -0.15771275, 0.75190282 ], [ 1.07224683, 0.264672...
[ [ 0.17114103199376807, -0.004567816509733957, -0.011092475204841037 ], [ 0, 0.153205875278242, -0.0019086216215495038 ], [ 0, 0, 0.14305633305618637 ] ]
true
null
null
null
null
null
9.807303
3.057832
null
CO_4983121003691330412427723
4983121003691330412427723840537091383803189498772285255476749244079162647457679043434060890314145477914079326500817873874503485653898574259771192186023018
9095487737424485694958179276740540684662599646485403932694517207958019569030456838483775408402966150480939260905398607460640776733644210034924321681724532
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 0.4562460447319999, 7.047429050558001, 8.817662104385 ], [ 8.869142398102, 3.4516262261530004, 10.350203559747 ], [ 7.911804195035, 7.9063069257650005, 8.105056796176 ], [ 3.999018633464, 10.17140328448, 2.9035321984299998 ], [ 4.542239557588999,...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_20_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_4515519979482141468186282
4515519979482141468186282542168855966612863679447186488981981767370135139459676123779099726235723290723997086543700478987788188417212264590297748981000216
2025-04-16T22:03:29
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-622.433322
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.006814080431749614, 0, -0.052402262453485435 ], [ 0, -0.006312888721937342, 0 ], [ 0, 0, 0.001824283179553933 ] ]
true
null
null
null
null
null
0
0
null
CO_3755908885685007389061228
375590888568500738906122874793056351631838072346690197495066305289503771357103653359347272288803574108537111973276011741728463626137863510855023841282588
17155255048970923980540879183241642672926102606543169357295517923410651446576716983850913965072585018823382370659283223460718334734802939084167018606544
[ [ 10.524108, 0, 0.631446 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_0.0600" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1070910283254732326099594
10709102832547323260995945239159523769932758031911555602979442193149013318179116755034838151051027539451414216378791956674369608663981675112901154481462848
2025-04-16T16:28:49
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-557.120707
[ [ 1.89726215, 6.5120458, -2.95097725 ], [ 2.94621429, -1.15211965, 0.97909861 ], [ -1.73083552, 2.43987725, 2.8552696 ], [ 0.47593886, -2.71306812, 2.57957527 ], [ -1.2075651, 1.4473824, -2.19087421 ], [ -0.91445298, -0.3071225,...
[ [ 0.16111272932013562, -0.010044278459115562, 0.005208491568072694 ], [ 0, 0.1674056441330891, -0.004862831237738156 ], [ 0, 0, 0.1366482386009861 ] ]
true
null
null
null
null
null
8.507094
2.971437
null
CO_8047321555662562571418623
8047321555662562571418623437167647857692381693480297857548697178285043896242242991370540036529038009597828336469435229400803327608951607054655663712383305
7172252767695792414804527832450629218457193492010642033154012819174350831141927298728291078129284510328526128705599251925238306447760377879485405491270611
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 0.5094891789449999, 7.972541088609, 1.025322805168 ], [ 4.810653102054999, 2.2729793653329997, 1.8257907283469998 ], [ 10.53177400445, 7.7719788022689995, 9.025044305747999 ], [ 4.141386451834999, 0.9877639767080001, 10.027548382119999 ], [ 4.502...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_3_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5059853613543937766102552
5059853613543937766102552536543724256548444998829421053038777449499904255154122557861641172426186960381639036571777311495417383352244833940746346242868642
2025-04-17T17:35:57
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-618.776129
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.07621308048361705, 0, 0 ], [ 0, 0.07621308048361705, 0 ], [ 0, 0, 0.12223549091748176 ] ]
true
null
null
null
null
null
0
0
null
CO_1049517853171862334807126
10495178531718623348071266191048979784617803793064353781268557493863080785724561204167932730815710589981967917542204303389621145201468672231643343913481808
1391484809639146608617393595024395373661254009657697347674647487541639785825256624000476261063844745003942676663827045401275210520496233805897151848280494
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 9.892662 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.297550702446 ], [ 0, 1.7540215080360002, 6.595111297554 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.297550702446 ], [ 0, 5.262054, 6.595111297554 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_3_strain_-0.0600" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1074748421873041476191539
10747484218730414761915396603795264500596297284207549979863100471200985414023653765014246784078454582961249052188208482267345763536463083200815011962704131
2025-04-16T15:44:43
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.012029
[ [ -1.14094368, -0.06586261, 0.40659037 ], [ -0.79554161, -0.08459146, 0.49127132 ], [ -0.61281972, -0.45907931, 0.09652938 ], [ 0.13385693, 0.06618304, -0.12874081 ], [ -0.20028907, 0.17827097, -0.07206064 ], [ 0.94060109, 0.525...
[ [ -0.009566148944519664, -0.00008502034559210065, -0.00024716706938481377 ], [ 0, -0.008358439023603559, 0.0010215554507235012 ], [ 0, 0, -0.008927313003018451 ] ]
true
null
null
null
null
null
1.795789
0.749532
null
CO_9169511760183608218692927
9169511760183608218692927834689439960983359783767607542370110449905390526458741915034736700684020092452797541540767790551315214470257267249227473525173749
7390875886011994704369247030442688841096259332894156442141192498656192346467531369477855609030262607834440659964602304550768742491149726333870610764116934
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.6302220777809997, 0.081133679374, 10.446631698372999 ], [ 3.66955365235, 10.566715989010001, 3.4574135991929995 ], [ 3.594943936363, 0.116480404759, 6.995231191669999 ], [ 3.5646307680929996, 3.51913899999, 0.023348342992 ], [ 3.578443967689999...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_39_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1077295634793640480924898
10772956347936404809248984384224606275156541224328857616059500311161613380073356698523311574287061088586489043764182805763973547412681869585817621947149486
2025-04-16T20:40:07
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.323831
[ [ 0.00232553, -0.89485662, -0.74519534 ], [ 0.16059491, -3.60079268, 0.14080327 ], [ 0.49250757, 0.56845859, -0.3107272 ], [ -0.72808432, -0.74967679, 2.09330707 ], [ 1.46653159, -0.76837838, -0.09797838 ], [ -0.06788408, -0.448...
[ [ 0.029535365424550826, 0.00040513009712742906, -0.0007620593598415839 ], [ 0, 0.029426987298353167, 0.0027822809683580177 ], [ 0, 0, 0.03258622499055755 ] ]
true
null
null
null
null
null
4.175081
1.559986
null
CO_9860553907980300480244139
9860553907980300480244139418463081913097162987396380261433213795008717536340190327489276108450477896788460329171880581645252427086385912077995700868192679
6399330392762611660356839909066794898080933609446117875094908767246187620779173685619680057817872420409429973766176079186488027621846479920299743087610312
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.10897714869499998, 0.180719999748, 3.62460838069 ], [ 10.515900194979999, 0.31710192827899997, 6.981651814164 ], [ 10.401881998074, 3.515978527592, 10.42402472341 ], [ 10.520046693926, 3.560558653316, 3.2996449429879995 ], [ 10.367889126004, ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_7_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5126347675578930536818330
5126347675578930536818330388657905071451945973174322382592255649760371894076213445251940152121105942087446255356998759247183077244483139338822367194415687
2025-04-16T20:07:31
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-201.273264
[ [ 0, -0.00719433, -0.0318167 ], [ 0, 0.00672358, -0.002603 ], [ 0, 0.00978211, 0.01533861 ], [ 0, -0.00517646, 0.0249699 ], [ 0, -0.00136482, 0.02159478 ], [ 0, -0.00441802, -0.00103188 ], [ 0, 0.00977179, 0....
[ [ -0.015460694800072321, 0.0005005496395269832, 6.428754399659756e-9 ], [ 0, -0.013341602631379504, -5.274075211371353e-9 ], [ 0, 0, -0.010884381049882314 ] ]
true
null
null
null
null
null
0.040928
0.016772
null
CO_6420007886112596503595617
6420007886112596503595617643155761969216204453558527571898178587504376589855590841102400217806847698910789998311929203565435559716976611387244625298555547
2451617726677536971384891581544342057787332971004143556588790605102986652429703650385864204716504496443173790814359019666012240160039345264824996141916922
[ [ 2.480235, 0, -0.000001 ], [ 0.000004, 10.123492, -1.431412 ], [ 0, 0, 25.764073 ] ]
[ [ 0.0000016763959999999998, 4.242745373708, 6.904965014528 ], [ 0.000003270636, 8.277564345228, 5.461832295298 ], [ 8.601039999999999e-7, 2.176813990792, 5.49154745115 ], [ 1.240119971112, 6.254070640776001, 6.097536563806999 ], [ 1.2401175684, ...
[ true, true, true ]
Ni36
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
36
1
3
[ 1, 1, 1 ]
[ "train_Ni_surface_mp_Ni_mp-23__3_2_2_" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1081001337425652302772001
10810013374256523027720013799576387802175481822894218658790705514409563316160375944807529273437455696537891900595278096755527485802041090118676147281747302
2025-04-16T17:13:47
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-622.6674
[ [ 0.00041073, -0.00022697, 0.0001013 ], [ 0.00000721, -0.00006724, -0.00039021 ], [ -0.00026208, -0.0000922, 0.00031338 ], [ 0.00010249, 0.00024609, 0.00027487 ], [ 0.00013335, 0.00003433, -0.00066368 ], [ -0.00020137, 0.0001727...
[ [ -0.04554109530294302, 0.00019240371878980297, -0.00005559334023706159 ], [ 0, -0.08315749233282034, 0.00003241060899644854 ], [ 0, 0, -0.04564352439089093 ] ]
true
null
null
null
null
null
0.004769
0.002219
null
CO_5192516360265954238724295
5192516360265954238724295594121172166206838154850070843863198980566232727232403711125982867265571362008911827265867659326521139579204240517967827400193580
2735215315960794696925132503463517796505145862411643888829987515095411026147376005651440790993929068880107177649022790709590809891445981936800810520530700
[ [ 10.524108, 0, 0 ], [ 0, 11.050313, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.841722516771, 0 ], [ 0, 1.841722516771, 3.508032491964 ], [ 0, 1.841722516771, 7.016075508036 ], [ 0, 5.5251565, 0 ], [ 0, 5.5251565, 3.508032491964 ], [ 0, 5.5251565, 7.016075508036 ], [ 0, 9.208590483228...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_0.0500" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1082374949789960010099931
1082374949789960010099931783463655718814623697996827623647434223756925638949538002085806388285803465938802877692103683849940057391378445403486641669304045
2025-04-16T20:05:02
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.735398
[ [ -0.00025893, -0.00029213, 0.00052923 ], [ 0.0000697, 0.00003358, -0.00096409 ], [ -0.0003204, 0.00086002, 0.00047392 ], [ -0.00075728, 0.00020496, -0.00027871 ], [ 0.00002744, -0.00006359, -0.00021414 ], [ -0.00036897, -0.0000...
[ [ 0.07650897008395544, -0.00005159876815498717, 0.00010887524991651658 ], [ 0, 0.04555795258924303, -0.00013151292888969362 ], [ 0, 0, 0.04562741158555795 ] ]
true
null
null
null
null
null
0.005656
0.003158
null
CO_1134906028019767984354412
11349060280197679843544125587076419887527438480141567513564439947960562017237553412923499448922376731915595781866362088642465000658817718925188744591562913
9408458180052459104987599726193522093963035270976771778216192132604548826188064559558948608854006626366268156309296131077196323427371341508095161389344057
[ [ 10.103144, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_-0.0400" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1083733643958215257418990
108373364395821525741899043404782729353132737644421351149246053226045474072368815995677557190044459250180941750921806840407336868231744357099450396718461
2025-04-16T17:11:15
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.009296
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.008464966816971793, 0.06988995449458502, 0 ], [ 0, 0.0152175807919516, 0 ], [ 0, 0, 0.006681408448373735 ] ]
true
null
null
null
null
null
0
0
null
CO_2371472478746984319069859
2371472478746984319069859462952138397766182810115516028961391398569558328874634080184510195500026970185768391763376008109566657559680235171694063809500153
3363527330759777001542492221684512740262850684042239295374402993033264755627810230693522189771394066597904120908175588038565760954391382828441615203088650
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, -0.841929 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, -0.14032178064300002 ], [ 0, 1.7540215080360002, 3.3677107113209996 ], [ 0, 1.7540215080360002, 6.875753727393 ], [ 0, 5.262054, -0.4209645 ], [ 0, 5.262054, 3.0870679919639996 ], [ 0, 5.262054, 6.59...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_-0.0800" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1084374099008151803857085
10843740990081518038570851116599099290926266266151556248114657210127969611563068404159620676941325611316525814830410389369778381313138786860322922146288752
2025-04-16T16:20:57
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.50538
[ [ 0.07670144, 0.81749136, 0.04281087 ], [ -0.43261238, -0.21371824, 0.36058559 ], [ -0.34443129, 0.38889378, -0.4329699 ], [ 0.15366193, 0.13483177, 0.14130896 ], [ -0.77833897, 0.53328687, -0.19350456 ], [ 0.07003839, 0.1776341...
[ [ -0.012652382937580312, 0.00041067392412171195, 0.000313322441160914 ], [ 0, -0.012512632652191552, 0.000007950390633986213 ], [ 0, 0, -0.012716184161910348 ] ]
true
null
null
null
null
null
1.244533
0.660389
null
CO_2310075553784865772617071
2310075553784865772617071209304802659376670392930803068771201952090528006741963335749243700796373765393687088133401094537924883659126854954381145280621636
10015538735719167020978637063147419643699958815555255061350983333859006675814760421145521256830114170481967706768737584480268658171213580592362645124389132
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.539858956065, 10.473662696412001, 0.035834556814999995 ], [ 3.569913871995, 0.027083305579000003, 3.509521673573 ], [ 3.5330749548630003, 10.515349641597, 7.151556668651 ], [ 3.5010378783819998, 3.5389944549970003, 10.557403688267 ], [ 3.625822...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_38_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1033611638925422073815003
10336116389254220738150038170469125678264481054039304839375587446727165434531793851792351382309046024305789055638267311098571478406263817944484485316084208
2025-04-16T15:18:29
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-614.935591
[ [ 0.00002895, 0.00099087, 0.00088258 ], [ 0.00018426, 0.00438981, -0.00527575 ], [ -0.00010225, 0.00546327, 0.00435194 ], [ 0.0002092, -0.00038463, -0.00051755 ], [ 0.00056046, -0.00093481, -0.00096397 ], [ -0.00013062, -0.00063...
[ [ 0.1696667439412932, -0.0001592007377268053, -0.00025921583463914694 ], [ 0, 0.11189878172138162, 0.0001773147706138342 ], [ 0, 0, 0.11176073079919954 ] ]
true
null
null
null
null
null
0.007281
0.003753
null
CO_4675801954894449348029409
4675801954894449348029409504167577324927595317705086346424456045806927474940824986892467088873905289525841740010991881334332723400436197694828282435220031
2811327513201784983493649044521427302588185339712888161753495180868029030517579899387244333578022394361055770136044101240958965877058465305980023328581945
[ [ 9.682179, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_-0.0800" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5253120393026075165639384
5253120393026075165639384280860729050413582755745570960321508820629029310810204307911119602980579803350345361486709745339528845627052257103686610202753078
2025-04-16T20:15:15
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.597633
[ [ 0.62941803, 0.31702757, -0.17098576 ], [ 0.51924592, -0.06782239, -0.00163876 ], [ -0.4067609, -0.40556737, -0.09229439 ], [ 0.33672803, 0.2741173, -0.44248125 ], [ -0.36133474, 0.30537032, -0.33489314 ], [ 0.61643284, 0.18830...
[ [ -0.01235428329375857, 0.0004967856350335281, 0.0007160019844923205 ], [ 0, -0.012204054182388931, 0.00014615753154797252 ], [ 0, 0, -0.012145482031989467 ] ]
true
null
null
null
null
null
1.689793
0.659002
null
CO_8191504840839801100405688
8191504840839801100405688199327975492484443932211559704332074082294811858038189380885316514851997471719498886648166652364107424114181239478145497945201611
7773693081067681421765013214642626711124051996263567703180849101370337675458574907856237770827704784017448766251974679558059632940425284584932356953220519
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.481619949217, 0.0029799033060000004, 0.044862919376999995 ], [ 3.441130600396, 0.015343331916, 3.522757947932 ], [ 3.569470067877, 0.030105477017, 7.051571758019 ], [ 3.467753561063, 3.453295817367, 0.034391777899999997 ], [ 3.594677323946, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_23_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1089239967086047825840654
10892399670860478258406547389520689769230348363922354114929098153798600379061518000655581168755362274693589608183192832775983272378025792605008714571584808
2025-04-16T18:59:11
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.813768
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.003809020260795457, -0.025806483950162006, 0 ], [ 0, -0.00008493855061500596, 0 ], [ 0, 0, -0.0015636567139202635 ] ]
true
null
null
null
null
null
0
0
null
CO_4621217086520704881744676
4621217086520704881744676915580007000554569673914461850245314848555556941277483930903197951423786937173936347891550873396053851972355625667925417316640442
455550492812232521705551465390850652624700891477727428167159426759428748415505405142169982197584672914802745726255132785331474092554417204907796091689059
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0.315723 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0.052620605241 ], [ 0, 1.7540215080360002, 3.560653097205 ], [ 0, 1.7540215080360002, 7.068696113276999 ], [ 0, 5.262054, 0.1578615 ], [ 0, 5.262054, 3.665893991964 ], [ 0, 5.262054, 7.173937008036 ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_0.0300" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5320318450123882728846979
532031845012388272884697954285704486549212464959288983842094689952170377147769016705485356609405403875551063319023710084708538560761208313269372448021790
2025-04-17T18:37:27
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-605.444116
[ [ 0.73617619, -1.12698063, 1.21887272 ], [ 0.15226295, 0.8697981, -0.16697032 ], [ -1.1393426, 0.04142015, -1.27763682 ], [ -0.43986237, 0.33635928, -0.22076743 ], [ -1.46059332, 1.94367925, 1.47902236 ], [ -0.44921581, -2.27031...
[ [ 0.023326331981638165, 0.0008974238678392778, -0.003049964152866011 ], [ 0, 0.023827534239600857, -0.0006772841245543657 ], [ 0, 0, 0.022748100132556872 ] ]
true
null
null
null
null
null
3.223181
1.393853
null
CO_6435059581278660900806211
6435059581278660900806211859906336539205640619944214285147838169505590913212462229325295731122874539672799400885632360825898466823596944700747485956839263
12559805356039602458722264989834748999083185525692543757585645222809625375229300680201709757076242896827181378169487714218106354789557011857972020240609187
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.464805645785, 0.032929937060999996, 3.3957405822669995 ], [ 10.479202626896999, 10.351460991855, 7.1082357972159995 ], [ 0.169627588862, 3.5242925737019997, 0.158324695796 ], [ 0.026457610026, 3.426934041343, 3.6360059907369995 ], [ 0.20399932...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_18_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1094117055802831925262923
10941170558028319252629236824149097550465745283369867318583836725556591274493398457322456163987544993606945600006417617263612543206336296667734185976756871
2025-04-16T15:42:27
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-559.672406
[ [ -1.92833736, 1.11361757, -3.52835558 ], [ -0.9137324, 0.56804178, 0.61969477 ], [ -0.85005304, 0.04113563, 1.95812996 ], [ -1.95244167, 1.96543026, 1.13717971 ], [ 1.85891731, -1.53330678, -1.24568205 ], [ -4.83547014, -0.3129...
[ [ 0.1634270103936846, -0.0038145286172933776, -0.009850812510370642 ], [ 0, 0.13986248682002989, 0.00624850509614926 ], [ 0, 0, 0.13836063507736837 ] ]
true
null
null
null
null
null
6.572475
3.037009
null
CO_2947440122727325029101105
2947440122727325029101105852963170420768657165313075500291793996371074660313735317194097548395210100130263233520444986089027237696624382608134659621164847
166175838796677677932331418961766516202834668911811558780736215318231160430274868773564925079740249087288930106959133562039802413388820699024233182001139
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 10.527567262159, 7.417761289076001, 8.552210401982 ], [ 8.140259114034, 4.674918801398, 10.392859479097998 ], [ 7.281824750416, 7.386821016452, 8.495756463863001 ], [ 4.754658622996001, 7.441167267171, 4.6799044152219995 ], [ 3.3093639741950005, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_28_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1096361579833091493882722
10963615798330914938827220947755655207531787616113345957064820437858478714680276645212719669562528722915753509011647209813980420578637885427762812364427286
2025-04-16T18:35:23
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-604.967429
[ [ -1.136544, 1.56868294, -1.09210495 ], [ -1.27403134, -1.44954465, -0.81450409 ], [ -1.23712357, -0.73217487, 0.62250316 ], [ 0.41778682, -0.46518212, 0.77286627 ], [ 0.13504927, -0.96020546, -0.42440608 ], [ 1.65278616, -0.069...
[ [ 0.023741093931958095, 0.005568003417466919, 0.0003004381438044262 ], [ 0, 0.027916817196887163, -0.003178832354610776 ], [ 0, 0, 0.024798636008158136 ] ]
true
null
null
null
null
null
4.948453
1.42362
null
CO_1096535086590271856586938
10965350865902718565869388802193548040170341072794424191450911685783597457663168226859280883313069216581615843526265370956893930316994506215451393308794071
11968569360207573501717491137990494715558252318738895241877357678295962684877124013146977897243417159985198149233640382101445567659761809376387945377227482
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.469467826072, 10.434959272660999, 3.6366690096039993 ], [ 0.152083899159, 0.12927815495599998, 7.165002841162 ], [ 0.070606247281, 3.5703986952309994, 10.444620404722999 ], [ 0.054746415018, 3.585753370262, 3.3720297646899993 ], [ 0.0301726205...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_2_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1097648800902384848998461
10976488009023848489984614037308491565694975425356337193000878894970814263330625287263446888300151859025969781829344949163890121321423677048353472633797178
2025-04-16T21:09:01
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-560.264214
[ [ 0.63692909, 4.18643108, -1.69433233 ], [ 0.89067297, 0.81762233, -0.11128411 ], [ 4.03968241, -1.28544954, -0.04441556 ], [ -0.49295457, -0.18305301, 0.68733556 ], [ -2.01583279, -0.90773914, -0.53222063 ], [ -1.65853605, 2.24...
[ [ 0.15064570246910947, -0.02188327996728187, 0.0032836290779059657 ], [ 0, 0.15138381556141603, 0.0007304877345018367 ], [ 0, 0, 0.13702984181630123 ] ]
true
null
null
null
null
null
7.663579
2.952948
null
CO_2545899142070184282916453
2545899142070184282916453722651439866332157010619840046469650406314678642522291946375358990726976942631294941965309388029466549210871679913768297865733409
4750772847337473610427149395059975688234805974852565380210619083018501713599075291152857607646386497376398497281770253409765372421002147594097488394754268
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 9.740292725095998, 7.337652611903, 7.403741190499999 ], [ 7.838787678724, 5.295615752784999, 10.545739493409 ], [ 7.1598447176099995, 7.616115065519001, 8.710186552559001 ], [ 5.049982099523, 9.337157163196, 4.005879708567 ], [ 2.230861765591, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_32_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1040068786774239311237092
10400687867742393112370926221716273588144129915013348821875967302256121694540431019390339759167112180164047407580775569159716994030777944676671735068438140
2025-04-16T15:42:59
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-99.002486
[ [ 0.00050375, 0.00590605, -0.01724481 ], [ 0.00032018, -0.0044866, 0.00159389 ], [ -0.00058376, 0.00139704, -0.00327582 ], [ -0.0005934, -0.01038215, 0.00544502 ], [ -0.00072987, 0.00789931, -0.00643536 ], [ 0.00089977, -0.00212...
[ [ -0.015347851423347896, -0.00008828755092517201, -0.000007541740306987259 ], [ 0, -0.0132969918193928, 0.000025620034312761334 ], [ 0, 0, -0.009357453576194389 ] ]
true
null
null
null
null
null
0.019332
0.008237
null
CO_9418255553407851643242681
941825555340785164324268155327071919956929151986746153559398662178004635683125058832865584323706299366474285102015560971459785667419282856918045814506784
196380895916663114029427886208241992845295813843263277529524116859533530541821292853427207590760417900045187114989610313080770605088944413109846233450655
[ [ 2.479992, 0, 0.000095 ], [ -0.000185, 7.440219, -0.000041 ], [ 0, 0, 21.043853 ] ]
[ [ 2.4798696991280003, 3.3228018054, 19.892578402544 ], [ 2.479800019768, 6.623818649567999, 18.712273629256 ], [ 2.4797732130670003, 7.402697975583, 20.967496975189995 ], [ 2.4799255650710004, 2.472362453043, 17.549076488658 ], [ 2.479845710813, ...
[ true, true, true ]
Ni18
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
18
1
3
[ 1, 1, 1 ]
[ "train_Ni_surface_mp_Ni_mp-23__2_2_1_" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5447262826553781455904839
5447262826553781455904839374911531943019738898805631688962133604340604720597995268819952608386173724884432113180243749917033923430065502767810163456653252
2025-04-16T18:49:27
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-622.988038
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.0040089279088299625, 0, -0.0436981631432379 ], [ 0, -0.004862440469334803, 0 ], [ 0, 0, 0.0005741728334174929 ] ]
true
null
null
null
null
null
0
0
null
CO_7893527523828187317806547
7893527523828187317806547606745439028179671668352086911947861167273139796640842038496403555308124357516569009270907603577048041865831561820762032769406109
4650309832148478795178268868670538419798916715073032257739742311934504170926005819210394268432541335933733834996075055718500002620605737736139989428397517
[ [ 10.524108, 0, 0.526205 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_0.0500" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5438559482391648311144118
5438559482391648311144118456961257828801039565800534210989786187053726239060989403710566093154708059696230300262714132285406122266957677885323232204282482
2025-04-16T21:30:02
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.146997
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.01895941909003295, 0, -0.07809686235935868 ], [ 0, -0.011082339006503622, 0 ], [ 0, 0, 0.008141661706114942 ] ]
true
null
null
null
null
null
0
0
null
CO_8088763304494476933323773
8088763304494476933323773908694678883233667792263362711048066311849972203488509610925458203755331986352742921489469042126544037060480467739884506844876256
8819046923493242174622841824238778303825497858787162291905062685551298692277733696133083902031337254070044139730623048446703929183997635501425912886241817
[ [ 10.524108, 0, 0.94717 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_0.0900" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5482495124430456924154933
5482495124430456924154933844191982586038202354880174505654415071399641550763221969987906394947939331040000674226116309207115668380154130689448031089794127
2025-04-16T16:56:41
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-602.7745
[ [ -0.44665144, -1.09161844, 0.64802909 ], [ -0.49000913, 0.01214472, -0.53762749 ], [ -1.91093722, -0.41483544, -1.15147414 ], [ 0.43093137, -1.54039281, 0.4214434 ], [ -0.22229626, 1.12679271, -1.11967673 ], [ -0.44255058, -0.0...
[ [ 0.029871671149528236, -0.004123041869567143, 0.0028904533244828133 ], [ 0, 0.032539343467618775, 0.0017111231336224976 ], [ 0, 0, 0.03301024057109997 ] ]
true
null
null
null
null
null
3.853212
1.540718
null
CO_4783807916384780079035304
4783807916384780079035304555572530370431352553359761066118424941393589007184216519676085191095280909938787229623703113200115791015737694996692619611408200
8178173378726759510683573333258349158242196321523301946949504310056820086901132523668229641426360671143043564376657524107378419499073369419370080883787540
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.061481844778, 0.11439706482999999, 3.4138210015289996 ], [ 0.004346457017, 10.425613863869, 7.048490430423 ], [ 0.3094088046, 3.5431412529209996, 0.144348679044 ], [ 10.418110174152, 3.631259617578, 3.4421413788479995 ], [ 0.037371111059, 3...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_4_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1100113959183038131566486
1100113959183038131566486263028404013016004194032491068219936792412903433684321741704001784747211656420584605258105536219235604631798108647144404001411589
2025-04-16T17:20:39
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-610.232084
[ [ 0.12938737, -0.48662028, -0.16505015 ], [ 0.05009655, -0.43388476, -0.77222325 ], [ 0.76459056, -0.1278489, 0.96525722 ], [ 1.26023022, 1.00303227, -0.21345939 ], [ -0.12224332, 2.03093899, -0.00652725 ], [ 1.4586753, -0.24078...
[ [ 0.016849494062970666, 0.0023662342657996176, -0.00041285790306296803 ], [ 0, 0.01785395901964718, 0.0013694168242852445 ], [ 0, 0, 0.015887975838325255 ] ]
true
null
null
null
null
null
4.081938
1.526705
null
CO_3143097744813152929916810
3143097744813152929916810816652214894532417462413535983126145905642831761141221464040586454427953803400603128323065315873610089569198311454671248508443650
10684994858580795797437758641328830580847716651520382916581099119835981226143386839913589999451282807348801364311477432324211499243343136613355665229316779
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.479089609525, 0.20562389514700002, 10.528398886798 ], [ 3.4910701920309997, 0.054599859511, 3.564804118103 ], [ 3.3530505424419994, 0.072299639786, 6.872846838427 ], [ 3.5925398422479997, 3.402436687538, 10.528949936122 ], [ 3.5968641930949996,...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_25_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5462876854600022658627846
5462876854600022658627846791448601522233766323265279912463810980239916797696729871962300140591427338764417736186876276469989278376970626003700176132274467
2025-04-16T16:57:33
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-562.645507
[ [ 1.33038406, 2.4864995, 1.69260705 ], [ 3.83555039, -1.54823416, -0.19502255 ], [ 2.87589246, -2.89592961, 3.02846821 ], [ 0.79083786, 0.76474766, -0.13377893 ], [ 2.0731874, 0.24051046, 0.66959351 ], [ 0.67788929, 1.07347367, ...
[ [ 0.1519452015960911, -0.01560947986964909, 0.00955487898229104 ], [ 0, 0.11382761391121657, -0.01450815534831202 ], [ 0, 0, 0.15214746767324694 ] ]
true
null
null
null
null
null
7.84794
2.873715
null
CO_8946448415345502730947954
8946448415345502730947954473274157225707693131283057745968770464123248271262515788809769881057817839652584267908616150484901686248849392727307927355597835
7082525060891984456995513097953975030427109795185421351663791627359101870506199261110001749212461121853630660211189891847337337948919968640292233244366626
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 0.487872398434, 7.867039831137, 0.8825028383319999 ], [ 5.527034165041, 2.112212525271, 2.220489253627 ], [ 0.398808094355, 8.569958866297, 8.714507099028 ], [ 3.9816196545649998, 0.09512443106599999, 10.004020761454 ], [ 3.4493838987739998, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_1_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5467572995198449385253145
5467572995198449385253145741456090528967284457797159769013717318662884292796834211632627754372529603421035216196198773343573946817230265595577381233895597
2025-04-16T15:44:43
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-609.294649
[ [ 1.90741615, -0.73200845, -2.2847085 ], [ -1.0854144, -0.00424005, -2.13537839 ], [ 1.16098928, -0.54941439, 0.07105576 ], [ -1.49893419, 0.51884221, 0.22071448 ], [ 2.25342853, -1.76749733, -0.50941837 ], [ -1.01160551, 0.7882...
[ [ 0.02176093230756997, -0.0022753101266574168, -0.0018793504354697923 ], [ 0, 0.024445402049646486, -0.00246865580152148 ], [ 0, 0, 0.018792946794446198 ] ]
true
null
null
null
null
null
4.300183
1.580015
null
CO_1103557661519122691479172
11035576615191226914791720281614075643427062137175860335700414254646138950476672699676587749577817335398172666193878793853670844484540999327589578436269239
908552658252705190862071939584863576711638615353201513314058324132442368592864738758114409501172041388291008118352517903723672820763594190617076656801703
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.4269900669339997, 0.039795446277999996, 0.12827546758299999 ], [ 3.638732572204, 0.16178127523000002, 3.645192463253 ], [ 3.226115088576, 0.003413151659, 7.002163678572 ], [ 3.845595091765, 3.4799564416260003, 10.513544273511 ], [ 3.36376073462...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_32_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1042494301511013017226720
10424943015110130172267204898928788749799591570534812825572731302989710317547362716760517953172593427586523225392576869288853926718548324786836211565273668
2025-04-16T16:29:25
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-562.935236
[ [ 0.39917655, -0.74458904, 0.51773507 ], [ -0.36047828, -3.75417502, 1.0701295 ], [ 1.24040909, 0.78882376, -0.89752019 ], [ 0.12210491, 1.2290978, 0.42519129 ], [ -1.9905834, 0.07111357, -0.452012 ], [ 0.92652956, -0.19044197, ...
[ [ 0.14137417862638682, 0.007328644531173526, -0.00955632011554066 ], [ 0, 0.12094282822155135, 0.005972639705116836 ], [ 0, 0, 0.16323846946999468 ] ]
true
null
null
null
null
null
9.315221
2.957132
null
CO_9855478995788284578808433
9855478995788284578808433706484829854707552609131516804774649984956614257971996251780386661597568661551626895844093894828332132255530340389976344278627371
11198612289623223281437594120448638063546682996380227216670159253440737080645024304878052185269876261148165676586644111948311264004379421239838595219377801
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 0.30298645051699996, 8.460611208812999, 0.932475084417 ], [ 6.054017865162, 2.939801415765, 1.991853389699 ], [ 0.656461333877, 8.66338200505, 9.284669581039 ], [ 3.5874784424589996, 0.681932907622, 9.700741124485 ], [ 3.81395970787, 4.778729...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_0_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1043079652940422895243155
10430796529404228952431556438343267809616197529938492805034124258853791425498183674435873577627053221383504493619395668165741722259424947179708398935752114
2025-04-16T15:14:03
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-624.328663
[ [ -0.00014133, -0.00033634, 0.00092055 ], [ -0.00031487, 0.00087186, -0.00285066 ], [ 0.00021421, 0.00069794, 0.00183248 ], [ 0.00006763, -0.0010037, 0.00040398 ], [ -0.00036149, -0.00100707, -0.00170557 ], [ 0.00019176, -0.0008...
[ [ -0.012910652365949193, 0.00005699484614524217, 0.00010647652561227537 ], [ 0, -0.02038424778267742, 0.00001761906248881896 ], [ 0, 0, -0.012792536568013314 ] ]
true
null
null
null
null
null
0.006853
0.00318
null
CO_6882118303404342504942908
6882118303404342504942908722875007183247906209040100283803795402715915525685984317024000398602638563601293545874804011235678799839819436007564930949309137
12279574415528590028971014300563073397865354376546148505667885937443863679488261651292430205024412497045654522035089666036853168350166865750935779721506397
[ [ 10.524108, 0, 0 ], [ 0, 10.629349, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.771561709783, 0 ], [ 0, 1.771561709783, 3.508032491964 ], [ 0, 1.771561709783, 7.016075508036 ], [ 0, 5.3146745, 0 ], [ 0, 5.3146745, 3.508032491964 ], [ 0, 5.3146745, 7.016075508036 ], [ 0, 8.857787290216...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_0.0100" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5522144507599544142702715
5522144507599544142702715700868616407794176887035400709363066441760285774753341658722631471728472719014989951943813779891301691984953667485537206702168885
2025-04-16T21:57:13
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-604.973696
[ [ 0.11752159, 0.13424862, 0.08427898 ], [ -0.35021459, -0.43621844, 0.25451328 ], [ -0.06978335, -1.4093696, -0.2723929 ], [ -1.04553865, -0.45234574, 1.48005173 ], [ -1.33013905, -1.5112153, 0.20445826 ], [ -0.39004779, 1.30624...
[ [ 0.02246673493589403, -0.00003948393652655651, -0.0007820302791426177 ], [ 0, 0.0229427452584134, 0.0009305003023047483 ], [ 0, 0, 0.02573715454005956 ] ]
true
null
null
null
null
null
4.843513
1.443268
null
CO_6606891822301430535850437
6606891822301430535850437983812161159219702797847249616873398709518900304956240926760537146642174107199776842486130078606876647895528647559067520416755148
2067709384412919809174474380569342436505881431306985024058212349148906887216921172820648541375477160721803007211884542853119658933294923971650722965861868
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.504123717009, 0.019490649867999997, 3.53357483784 ], [ 0.05624083849599999, 0.088960293377, 7.0518370970849995 ], [ 0.072447966356, 3.65649643096, 0.019343312342 ], [ 0.05947173995899999, 3.5649156344419994, 3.2902784859779994 ], [ 0.143485702...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_11_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1046806482260102249116774
10468064822601022491167741560298386339433854449182660045181669586878056604137359138342461957349962791278933200577786458161033475096496409361814153132092124
2025-04-16T20:22:20
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-624.264943
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.0031167196769521107, 0, 0 ], [ 0, -0.0031167196769521107, 0 ], [ 0, 0, -0.0031167196769521107 ] ]
true
null
null
null
null
null
0
0
null
CO_8121858052940704906688950
8121858052940704906688950346659759118869283315904746266222003620056739406893689234022074290175008631658203786483109865055414679497444255399232792288553165
2742356576990474678412322379033274878864288642897834834921330357198661020066245932968855721791724340522143588803211547287385452456464619305317743084140424
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ground_state_crystal" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1046953304128099717180173
10469533041280997171801733541475882767889675968998746383795825484544888105369767495506857384389942692651124912754602856110971782862031615588735634280688917
2025-04-16T16:05:10
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-611.896797
[ [ -2.2215804, 0.42405416, 1.08887907 ], [ 0.43261985, -0.64014705, -0.2315686 ], [ 0.90297426, 0.53041722, -1.53292865 ], [ 0.97136041, 0.53910033, 1.2776638 ], [ 0.27538548, -0.03300661, -0.5692922 ], [ 0.19412102, -0.21722735,...
[ [ 0.013574803824774422, -0.00010165921028024528, -0.0013849209389237395 ], [ 0, 0.012547395161690778, 0.001815739296300185 ], [ 0, 0, 0.013051345649744238 ] ]
true
null
null
null
null
null
3.13228
1.439172
null
CO_9321139826689148363318948
9321139826689148363318948110722732765485485912223785217257249279426869781207730816647952688307822186453101975135816034866460335252440002198684436966570954
6806942322485187518467768450158107054375094384183692906626218623485612479174949168877458694805658613157007616538165457239331794448732972501777773350100159
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.6884028840539997, 10.37714341699, 10.432779900077 ], [ 3.440210738335, 0.003550523088, 3.5678738377370003 ], [ 3.470571446117, 10.560544841738, 7.18685291278 ], [ 3.390917716021, 3.4720205998430003, 10.490296130595999 ], [ 3.4513209485859995, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_24_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5535154287587602821295246
5535154287587602821295246885225263367130335151318181722728122117133402610611624121513266395415535493511776838335067238476328031340813139336172345712305947
2025-04-16T17:21:01
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-624.214631
[ [ 0.00104821, 0.00096305, -0.00008479 ], [ 0.00188853, 0.00286944, -0.00309017 ], [ 0.00171582, 0.00249581, 0.00305358 ], [ -0.00036629, 0.00027182, -0.00010417 ], [ 0.00022206, -0.0004666, -0.00192516 ], [ 0.00003285, 0.0000025...
[ [ -0.0027719785087005062, 0.000034642691248537785, -0.00005447909978639978 ], [ 0, -0.0026351683735666206, -0.008058046836030827 ], [ 0, 0, -0.003248989357615772 ] ]
true
null
null
null
null
null
0.004791
0.003521
null
CO_6432432888136134000477938
6432432888136134000477938354063005754995938657428108191721590145926240910998595707189819051241814736595999410370106473974587459759946310946769059933823162
12278202130397845834664684297819231223223552063828273124474650976829659928952941549483972458270327518178914526267884297761204082953414283725665641873921840
[ [ 10.524634, 0, 0 ], [ 0.105236, 10.523582, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0.017539368412, 1.753933841194, 0 ], [ 0.017539368412, 1.753933841194, 3.508032491964 ], [ 0.017539368412, 1.753933841194, 7.016075508036 ], [ 0.052618, 5.261791, 0 ], [ 0.052618, 5.261791, 3.508032491964 ], [ 0.052618, 5.2617...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_4_strain_0.0100" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5579515016780321184507637
5579515016780321184507637727674468865097998797143050347542430926127515003902694929223061112258877397663657390090023351749144304381601594169800910921364606
2025-04-16T18:26:36
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-605.221234
[ [ -0.05974196, 0.88548961, 0.52991806 ], [ 0.02353197, 0.75131259, 0.58317181 ], [ 0.13990805, -0.19035147, 0.039542 ], [ -1.17868998, -0.6066613, -0.08548381 ], [ 0.69766365, -0.49132201, 2.03715287 ], [ 1.54869271, -1.05690623...
[ [ 0.025319511509127122, -0.00010131059078801907, 0.0003363802173888269 ], [ 0, 0.024974818350563716, 0.0006985069532728512 ], [ 0, 0, 0.02470594079086939 ] ]
true
null
null
null
null
null
3.087725
1.393847
null
CO_4139514920327110329444451
4139514920327110329444451082218593179600895117370558581715721175933020702545217402847620868728763119733635308748523304090886316356535401449289054895036117
2104736385040790129168700655537540475763281483054943674700179341038166099119558856129654889428049098899249740517977173471371222560129320029740005440808732
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.427402962398999, 10.384822417385, 3.401160498402 ], [ 10.510280320774, 10.474214199231, 6.861087621459999 ], [ 0.015323102703999999, 3.553244397561, 10.500471851186 ], [ 0.168606750289, 3.70574926108, 3.4798071649589994 ], [ 10.40171361233, ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_16_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1105417893761141033337215
11054178937611410333372158301092229305045668806540772436407862392338968554658923628755510487670472050466727229029562857277707720634418400110074673182994186
2025-04-16T18:04:50
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-619.656654
[ [ 0.00082969, -0.00019134, 0.00070517 ], [ 0.00129905, -0.00034864, -0.00048034 ], [ -0.00065149, -0.00014651, -0.00025838 ], [ 0.00001185, -0.00102711, -0.00015675 ], [ 0.00011933, -0.00083446, 0.0003551 ], [ 0.00089405, -0.001...
[ [ -0.06365636819058994, 0.00015913216850754836, -0.00008893154359527153 ], [ 0, -0.12260871259743701, -0.0001504444996080672 ], [ 0, 0, -0.06368586891440928 ] ]
true
null
null
null
null
null
0.00293
0.001489
null
CO_5133467960943501474119923
5133467960943501474119923701961015042056566283152907966179950351128329743159352821467630779803094768767845250647868144345471754578304928228912012372722565
6739073203402043110867600556006290773882564097448278530001046779844602544283796836946954557859322514380537898518371984444223022405286374688598425326261856
[ [ 10.524108, 0, 0 ], [ 0, 11.366037, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.8943432886790001, 0 ], [ 0, 1.8943432886790001, 3.508032491964 ], [ 0, 1.8943432886790001, 7.016075508036 ], [ 0, 5.6830185, 0 ], [ 0, 5.6830185, 3.508032491964 ], [ 0, 5.6830185, 7.016075508036 ], [ 0, 9....
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_0.0800" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1105719064747213930830513
11057190647472139308305134955023148055081765306667078985842464654212644538315747506063557498616492484503084786988085938069919937497991087991682939841561821
2025-04-16T17:52:48
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.451071
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.004456392776743232, -0.034935000219920825, 0 ], [ 0, 0.0016803542225299211, 0 ], [ 0, 0, -0.00046209993354560377 ] ]
true
null
null
null
null
null
0
0
null
CO_9153639443573477571645920
9153639443573477571645920979210843164683153877699467038157190026139787377917707835015587860458485678372245817589185891298370041512953185168032230348554641
2783862607037519172114446687594692510598006995095349609919556715740815301991375387120854899222419253222089493268885404772269343344243289093021174276760462
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0.420964 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0.07016080698800001 ], [ 0, 1.7540215080360002, 3.578193298952 ], [ 0, 1.7540215080360002, 7.086236315024 ], [ 0, 5.262054, 0.210482 ], [ 0, 5.262054, 3.7185144919639996 ], [ 0, 5.262054, 7.226557508...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_0.0400" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1110424936613934219706553
11104249366139342197065534389209250085935105730149878988993485164008243040342872963405322275411767101468425181743911522913286230535479600515580973376232027
2025-04-16T16:29:35
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-605.074429
[ [ -0.65606827, 0.66563346, 0.49009564 ], [ 0.21470175, -0.45792536, -0.34956676 ], [ -0.38763085, -0.33095655, -1.69022617 ], [ 0.15627898, 0.0821006, 1.72932046 ], [ -1.04442977, -0.11777842, -1.81145363 ], [ 1.55283513, 0.6168...
[ [ 0.029273060729460374, 0.0006421521988545048, 0.0005106691293444693 ], [ 0, 0.023246259891998047, 0.0009033864876128892 ], [ 0, 0, 0.024865593944385186 ] ]
true
null
null
null
null
null
3.221473
1.415517
null
CO_1397098876430838314713849
1397098876430838314713849964948877994505347705261399533668814887111703122753260469083931843188563954705647611741290776250466352538324950127829223937109819
8180612075604213226967229820350802423293871886809469845200921240244289319618497349100832595120453635597396166233364979863245880518662083359717592423188749
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.507333570254, 10.458680614347, 3.452633915521 ], [ 0.08872876297899998, 0.067080670766, 7.051500325596999 ], [ 10.515384513638999, 3.537300372426, 0.21044008356399999 ], [ 0.05031576512899999, 3.607201504404, 3.4272708128309994 ], [ 0.14329626...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_9_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5636369072591574286594189
5636369072591574286594189323755469443768364780215012218757335330001764395011176459193816672397172468418504721191391982739595341064537142731361289582323035
2025-04-16T18:30:26
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-624.061364
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.0017382793344028304, 0, -0.01664710193229653 ], [ 0, -0.003518691738982589, 0 ], [ 0, 0, -0.0022708406631119903 ] ]
true
null
null
null
null
null
0
0
null
CO_2098959946984535749425135
2098959946984535749425135455430465007408170762404603553553482504195466060052852030089926322788697548704765951124142734269886080319747854825293910881870108
5022151476042712105478896572223879789391640440561282229098910470401558957268147593332104120283725740109029939399119846762767921127001087208318801791622397
[ [ 10.524108, 0, 0.210482 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_0.0200" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1108638023617354274926400
11086380236173542749264000666662860980000412801752173951407198807250562440154875306607032803123138147176102207236992893113166324739319086932336276567383333
2025-04-16T21:12:08
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-566.098159
[ [ 4.44321518, 0.17881208, 0.61690479 ], [ -1.75833649, -1.65246338, -2.43156448 ], [ -1.43438871, 0.40172062, -1.68277526 ], [ -3.65076679, -0.68986053, -3.6654622 ], [ 0.1781275, 2.88247116, 0.47215591 ], [ -0.2555446, 0.074417...
[ [ 0.14027588631132273, -0.005643901866128142, -0.017893001693961557 ], [ 0, 0.1280526504172542, -0.0007741547616521056 ], [ 0, 0, 0.13161083207212906 ] ]
true
null
null
null
null
null
7.001032
2.627956
null
CO_2347394141655713830482471
2347394141655713830482471010545164667918267434596654795412187978570058488362636801773301413888967426522047601760379191312213124360325558176505267076448827
2573763707627111248763822569608381061701901658878113400641661254541393783092058443747574479197736069908978478979233368424674865608998810138977460807180636
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 8.826625485191, 8.344521784275, 0.761309845959 ], [ 7.246198734818, 4.3492851124700005, 10.007755983631 ], [ 8.497000027547001, 8.331799076543001, 9.007539586459 ], [ 5.623445264849, 9.726467792982, 3.82912833775 ], [ 4.367567482417, 5.978298...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_14_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5665919242299421800575550
5665919242299421800575550635055762395070695422426357251447135080323621397368935813448224873709646448128011391700872269631494843089812057263539041480683386
2025-04-16T22:03:29
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-619.179482
[ [ -0.00245162, 0.00176218, -0.00038493 ], [ -0.00197377, 0.00364283, -0.00166585 ], [ -0.00160664, 0.00336106, 0.00217225 ], [ 0.00009866, 0.00020641, 0.00009031 ], [ -0.00007169, 0.00037533, -0.00375042 ], [ 0.00063356, -0.0001...
[ [ 0.00781678264893578, 0.000013742436204696366, 0.00006912309701829349 ], [ 0, 0.029215750693345782, -0.08608264483420928 ], [ 0, 0, -0.011901356805767715 ] ]
true
null
null
null
null
null
0.006348
0.003811
null
CO_1157277974417778217329673
11572779744177782173296732503281483718687357038044227782478492995060089891744722539751736628658649455908184623206035193062068931032790812184983987926555853
12048282556530970541426368384599936741674139664423600402540898837187001162026949375630714069260698586272256540529527347786553767396353605331116433737817029
[ [ 10.576598, 0, 0 ], [ 1.047188, 10.471879, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0.174531682396, 1.7453166572930001, 0 ], [ 0.174531682396, 1.7453166572930001, 3.508032491964 ], [ 0.174531682396, 1.7453166572930001, 7.016075508036 ], [ 0.523594, 5.2359395, 0 ], [ 0.523594, 5.2359395, 3.508032491964 ], [ 0.5235...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_4_strain_0.1000" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5661860577865426873853373
5661860577865426873853373368048792358573581415635876162118667763605845750349457421078591881560148695761477752392824274183272049852053729965679977081379147
2025-04-16T15:09:30
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-613.105165
[ [ -0.59268113, -0.22186675, -0.39164325 ], [ -1.18579706, 0.60057433, 0.12536477 ], [ -0.40211399, 0.76419236, 0.41186977 ], [ 0.22465979, 0.89428695, -0.22337864 ], [ 0.63084362, -0.8657029, -0.88455997 ], [ 1.09356221, -0.4663...
[ [ 0.011108805008721797, 0.0029817026088014183, 0.000571329077029558 ], [ 0, 0.010752191029599626, 0.0049654946756292105 ], [ 0, 0, 0.01144735928105237 ] ]
true
null
null
null
null
null
3.255405
1.339573
null
CO_1062272060937505399383870
10622720609375053993838708114241251264435938138618402588439032216467781337574646580460481562890386782471053467956901692913619721160716761393635390680967027
10679109761954779480125760066985054433028015106075258656374422515475976539035011056801912024458952850029726511726446376254114966770553010040349555162904148
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.4762117586389993, 10.445807997424, 10.558327015494 ], [ 3.604908501098, 10.393057368688, 3.4984855769789998 ], [ 3.6294435241809997, 10.537910257052001, 7.112030664513999 ], [ 3.4792815074439996, 3.361943817082, 0.042272082592 ], [ 3.5287736544...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_13_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1117518990854276381681080
11175189908542763816810809640033536027166528855296604807789399798280246955064909383999599987577158698856667733482530934495386627482309639916112231830534888
2025-04-16T21:44:51
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-618.330248
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.06829710761561501, 0, 0 ], [ 0, -0.06829710761561501, 0 ], [ 0, 0, -0.1328975730114461 ] ]
true
null
null
null
null
null
0
0
null
CO_1239926323998679465096128
12399263239986794650961280892662975327813781810714843015311067476354138031289666819325577780258808610148600223000938897512589597778680942428258960993399036
4428723439890208040201011757190731448196789663125680564552176457635136488194095612878349840402294464493787911081371087598952999650387491662451047327511484
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 11.471278 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.8237555095739997 ], [ 0, 1.7540215080360002, 7.647522490426 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.8237555095739997 ], [ 0, 5.262054, 7.647522490426 ], [ 0, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_3_strain_0.0900" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5715957235291165241432559
5715957235291165241432559221626460528655796245511932062739117297096882077893420566452159067146745611289165290258585516795398786213007039339312894603274463
2025-04-16T22:04:30
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-604.838348
[ [ 1.54254544, 1.37315699, -0.55901656 ], [ 1.19256311, 0.4856926, -0.79836 ], [ -0.85244731, 0.26559372, 0.20988415 ], [ 0.83619142, -1.34362551, 1.00435929 ], [ 0.3825836, 0.90292226, -0.31771127 ], [ -0.95817039, 1.30755208, ...
[ [ 0.02763182648857686, 0.00272042600261116, 0.0004639537304125915 ], [ 0, 0.02451831917905864, -0.0002503835374902008 ], [ 0, 0, 0.026898063615783854 ] ]
true
null
null
null
null
null
4.098918
1.401267
null
CO_6645833160669124001842390
664583316066912400184239090999479702641232504466762340622222460098739638321568938272553112703363409389549623866171927291259280177047761816783414183349073
7577983093972565318998560092143891771547245551940350720462714133683128530460235287441868440107351177264983791271607127129765264613614794089264365970115780
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.411469461372999, 10.316078937397, 3.6165258649779997 ], [ 10.508038685557, 10.520888622645998, 7.066707663102 ], [ 0.119827505074, 3.42959664092, 0.041907002038 ], [ 10.394893989698, 3.6327961374919995, 3.371987668254 ], [ 10.458638517910998, ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_19_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1119114683037195049490891
11191146830371950494908915778987319197315529463699237839096125242576197246053169258434670417042039050445120622566434755923946274703650521116299253068109523
2025-04-16T21:57:13
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.933146
[ [ -0.71128299, -1.10528691, -2.20081632 ], [ 0.93238505, -1.20765406, 0.20936114 ], [ -0.84045752, 1.15571259, 0.3480828 ], [ 0.21846879, 0.27909114, 0.28535439 ], [ -0.02031737, -0.09680725, -0.83857758 ], [ -1.38891035, 0.8738...
[ [ 0.028013691441577178, 0.0011097406346574996, 0.0012161328874135573 ], [ 0, 0.027904687572882104, 0.0010118473138064656 ], [ 0, 0, 0.027923618082543924 ] ]
true
null
null
null
null
null
3.242668
1.484067
null
CO_1058845926145922576932507
10588459261459225769325070335913187664944923391117839424380368547296197890779937004505399819411910484432627456164717645340160413399898351381286205985282241
5148392862958568885644321650298992045257715403165736910545249941709853924564809321839919895294977860762701269492437407513984704062185208283935518114133052
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.468078643683999, 0.011208176084999999, 3.775092615281 ], [ 10.389074157421, 0.131898658097, 7.028336761687999 ], [ 0.021774381521, 3.3683568506489996, 10.457880782062999 ], [ 10.448777427778, 3.407569680783, 3.493772657602 ], [ 10.490052983276...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_1_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1119232399455676221292870
11192323994556762212928707271077867891491053376220921864180068886566566254775887140597392856651548509957435479690858185493801788807444379037478708300942762
2025-04-16T21:23:51
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.139247
[ [ 2.05070852, 1.60728016, -0.9134782 ], [ 0.22402087, 0.43121302, 0.63468771 ], [ 1.23769784, 0.28572039, -0.65485936 ], [ -0.57663257, 0.28926086, 0.34414382 ], [ 0.66974466, 0.20265829, 0.51732927 ], [ 0.17944101, -0.27820925,...
[ [ 0.031088973689510475, 0.002328599326419531, 0.0026521084285191436 ], [ 0, 0.028237700427440917, 0.0031104626264685043 ], [ 0, 0, 0.030758195045558368 ] ]
true
null
null
null
null
null
4.070405
1.507186
null
CO_3201957510173402636962709
3201957510173402636962709721243094069058901868486800513881869235424012662491053849641439316667584782167946352208439059818112433905867447530132633067195635
12295047390466091068829274764514495435732761570357590247287959461472740628228656059293310729480680228897275016135190738095903818067024505076618406840810005
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.394525645882998, 10.335822165881, 3.5566436847679994 ], [ 0.04514842761, 10.401240027424999, 6.938860786969999 ], [ 10.372372396438, 3.3908889680179994, 0.126120922256 ], [ 0.035613584856, 3.4718930349909995, 3.499203097846 ], [ 10.41332170455...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_17_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1121236737517311618682122
11212367375173116186821222536242729817778340636623856452275118927576259481526390587272123307626238744676684743801959087528382448053143909206005034155483641
2025-04-16T21:37:22
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-560.143848
[ [ 1.26405639, -1.14918139, -4.27497346 ], [ 1.2881081, -0.82880689, 0.57591136 ], [ 0.27293311, -5.01635039, 3.81375952 ], [ -0.34298803, -1.3435241, -2.96499768 ], [ -0.09297938, -2.61173636, 1.20082341 ], [ -0.7057165, -0.5801...
[ [ 0.1425671467955551, -0.00026178145689741426, -0.014499831353424779 ], [ 0, 0.18391036057739485, -0.014148559881420036 ], [ 0, 0, 0.1178444776367567 ] ]
true
null
null
null
null
null
6.307379
2.701965
null
CO_1254579152314344025069323
12545791523143440250693235347522889686249392107489842978378484618911632152667664017648561327319093258079862436503347152390602683787756580955706050073250780
3732068627667586089384763529927075177103062518030623209558255948309793024547009938449169660737517050297879281195708595576189383340333182155659137794189081
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 9.03732269654, 8.500237582563, 1.2400532019469999 ], [ 7.201795900183, 4.264896786932001, 10.158875400353999 ], [ 8.137582250377, 8.026876772295001, 9.257357426456 ], [ 5.128088583419999, 10.429577034736, 3.627573149631 ], [ 4.381950022462, 6...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_12_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5767720292274999207821670
5767720292274999207821670228679129931404257669002369683788761193597839422468130282612113818636123488440289641313118684712438649222031407296275644883660980
2025-04-16T18:14:48
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-606.465673
[ [ -0.35842964, 0.52427877, -0.46041378 ], [ 1.44040716, -1.34738552, 1.30109804 ], [ 0.08014212, -1.03557888, 0.79159643 ], [ -0.29309762, -0.72607681, -0.06384631 ], [ -0.61350492, -0.95090179, 0.44962724 ], [ -1.58614895, 0.13...
[ [ 0.018542383620081846, -0.0022256599701345487, -0.00018778928995341886 ], [ 0, 0.023923389408129853, -0.000776150546610198 ], [ 0, 0, 0.02231248443891911 ] ]
true
null
null
null
null
null
2.850064
1.282852
null
CO_6124875900960091521627835
6124875900960091521627835763991852077003157451140308718562182899239466837716693198304230651313528637332835123312102723926236107325027633552571656379125849
9688270910545028546936198282298513274649644373994309633788707903207942445519945545583917980560379839376340022700209410155806847267674308915310832911298878
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.079762222111, 10.395778014853999, 3.5105270391299994 ], [ 10.377592354502, 0.068101509339, 6.821043386715 ], [ 10.509606777798, 3.62060921927, 10.449935079767998 ], [ 0.056388176022, 3.5385422172879997, 3.5948567245470002 ], [ 0.136887085763, ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_16_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1125091597849756402432721
11250915978497564024327218094234396277498525828436055863821448869356064923309009831811454824873504860067600035991959413770271123319692437221609309960792637
2025-04-16T18:40:35
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-610.954507
[ [ 0.4803153, -0.90254407, -1.0335984 ], [ -0.91760637, -1.01955954, 0.50440022 ], [ 0.11465171, 1.25254388, -0.48019233 ], [ 0.61890339, -0.2828566, -0.13566047 ], [ 1.17888665, -0.26800549, 1.32671321 ], [ -1.42909191, 0.699724...
[ [ 0.016565925919420334, -0.001739700426166648, -0.0011197213382780626 ], [ 0, 0.016776464155730118, 0.0018430464604617456 ], [ 0, 0, 0.015707857013563035 ] ]
true
null
null
null
null
null
3.152805
1.465128
null
CO_2911067573007987318749046
2911067573007987318749046554766875791772048067193400797956984423819178214295518471096243745198766251823875663682002052754636475342963933691455667196305321
10509986504707853159378813800222988881985658678652331888594562108322092369381490228365037598589318853916396213113449539618807363073926781908824758935989462
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.5307447784969996, 0.01120105498, 10.489665589106 ], [ 3.522453542712, 10.528516164715, 3.470577466125 ], [ 3.4884640238999998, 10.538037061448001, 7.043554622412999 ], [ 3.3988777932159993, 3.5255743230870005, 10.509805562883999 ], [ 3.28118955...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_34_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1128789109598898351572498
11287891095988983515724986154051893250825404857806733502751813160427326478131304227701300577361521537374532428434589998853617392929204141717455152632451739
2025-04-16T17:38:30
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-619.234565
[ [ 0.24123898, -0.08432764, 0.33991774 ], [ -0.13883134, 0.87795273, -0.15079933 ], [ -0.34644982, 0.15099573, -0.22941317 ], [ 0.01519751, 0.16030289, -0.29337962 ], [ 0.13221386, -0.36489125, -0.08976287 ], [ -1.6559668, 0.6530...
[ [ -0.006882459846714049, -0.00019062018259104535, -0.0006261786665561611 ], [ 0, -0.00731577200530325, -0.0006737470426082004 ], [ 0, 0, -0.008202871380957802 ] ]
true
null
null
null
null
null
1.910994
0.820668
null
CO_5884777675272032482700419
5884777675272032482700419334708803638682854775666384852158552910024324620323366258039162910085472263226972430613050034787693892834083156983825002286451326
7641650957802212841902558494064721464392690553390908146806910338041370460831066283964838326900076000432167304366778795631436993653345598859284170332882056
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.4684145825569996, 10.534666177921, 0.016800649317 ], [ 3.6011790216149993, 10.437650247948, 3.5509587312599997 ], [ 3.570062716601, 0.055751666108, 7.115130067433 ], [ 3.531444620029, 3.532865575857, 0.11113299770599999 ], [ 3.579375617934, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_35_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1129115594346774555088101
11291155943467745550881015954419105541058648038780398839335767352155534053357577268303212487105805498405844829444938375563734978337186004962814074545007376
2025-04-16T16:41:55
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.801281
[ [ 0.00009589, 0.00107041, -0.00062078 ], [ -0.00000876, 0.00112971, -0.0025626 ], [ 0.00009409, 0.00118826, 0.0031331 ], [ -0.00000275, -0.0004303, 0.00002529 ], [ 0.00010203, -0.00049717, -0.00277827 ], [ -0.00002729, -0.000677...
[ [ -0.057893901537325446, 0.00011191883446062578, -0.000027679857154485326 ], [ 0, -0.10968887200603947, -0.00014124404704333082 ], [ 0, 0, -0.0579225483228322 ] ]
true
null
null
null
null
null
0.007154
0.004343
null
CO_8999790745941281913578785
8999790745941281913578785489585742172519868656079507673635787261708659040247347736675726443512199416696872894947480215664372369427653723286771342769681535
4663417403267553198056402182074962906458105619620884105325935839369124489070869611123289972218783921772423503274676716857215772300676072110842626952613640
[ [ 10.524108, 0, 0 ], [ 0, 11.260796, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.876803086932, 0 ], [ 0, 1.876803086932, 3.508032491964 ], [ 0, 1.876803086932, 7.016075508036 ], [ 0, 5.630398, 0 ], [ 0, 5.630398, 3.508032491964 ], [ 0, 5.630398, 7.016075508036 ], [ 0, 9.383992913067999...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_0.0700" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5848157917970914241276618
5848157917970914241276618212629539219052165675882000514041783775203141803616973489453817041744311999452491096823427504989755882846885941982772348987087349
2025-04-16T16:29:57
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-618.483605
[ [ -1.06890735, -0.45584871, -0.47169493 ], [ 0.01336965, -0.21612408, -0.05416832 ], [ 0.59032983, -0.54047378, 0.65531836 ], [ -0.27123565, 0.59205768, -1.11620122 ], [ 0.26187639, -0.12148439, 0.08261629 ], [ -0.53968261, 0.06...
[ [ -0.0038019593725930373, -0.0004497706249390804, 0.0017616253372806675 ], [ 0, -0.0065819941279223046, 0.0016818359006228235 ], [ 0, 0, -0.004832662079498995 ] ]
true
null
null
null
null
null
1.788719
0.874857
null
CO_9604430188395186521152322
9604430188395186521152322018695982510125512324075834249594453334497892854578528998688570959944893662791128850823641362133840005557395219175523682168062017
3643818478572844919030075180747687754745533333969645287329760356100976758541204248469673409759457708663275474881170752261492043286837924791991160202276443
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.649763626612, 0.06552617163300001, 0.018222517797999997 ], [ 3.491833265239, 0.12332784214300001, 3.605747307165 ], [ 3.42988929668, 0.14845624661700002, 6.982252991654001 ], [ 3.609243181032, 3.5447851890810003, 0.149159162285 ], [ 3.458952273...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_9_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5854890199309757505897532
5854890199309757505897532597674337672771157677363566975255855386391203133277263599605875766589240698783338874400444481469195154710539022596721334111704068
2025-04-16T18:08:36
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.801275
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.057730827100582305, 0, 0 ], [ 0, -0.057730827100582305, 0 ], [ 0, 0, -0.10946288073560187 ] ]
true
null
null
null
null
null
0
0
null
CO_6889780182955379870911367
6889780182955379870911367400277902710224892784686521714000878757524898357080251055109427861918670375274511696126439963967483910258370531246337258640374502
4623973996405837289793433595331293394822008858137777372021721168766734628646436189160525841739308054879323483869655334095694516874996755653006257669264807
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 11.260796 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.7535949130679995 ], [ 0, 1.7540215080360002, 7.507201086932 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.7535949130679995 ], [ 0, 5.262054, 7.507201086932 ], [ 0, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_3_strain_0.0700" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1132877983317443348977163
11328779833174433489771634303718609188090107244287040278192745752588881952156700652703032516052442672095631517537737477335720270983077052628092301595596593
2025-04-16T18:47:35
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-555.025262
[ [ -1.00376903, 2.80862762, 1.21313673 ], [ 0.14031385, -0.92591847, -0.44630682 ], [ 1.1981785, 0.68124198, 2.66862788 ], [ -1.35908201, 0.71541822, 0.25396219 ], [ -2.07752284, -0.31544497, 0.99964761 ], [ -1.21654914, -1.79385...
[ [ 0.1445634782789111, -0.00549284254666363, 0.019243055990047813 ], [ 0, 0.160195283689662, -0.026894948328782906 ], [ 0, 0, 0.1702658604291625 ] ]
true
null
null
null
null
null
8.497245
3.161235
null
CO_2609980177893432470692032
2609980177893432470692032285451175702563562128511097558238779872211053916216445878555987440682518682729632025280261771406355449513016187550849181715691690
12489388796957863595347580045132629782548618698283147083062921796983220236208393486681592888070658582953361123224215152991552532734509945885005842521065696
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 9.980055608503, 7.526041676227001, 10.538453888093 ], [ 7.773169480304999, 4.064968522572, 9.570358285349998 ], [ 8.977587253654, 7.823271180451, 8.144429776595999 ], [ 3.954547794247, 9.937290668365002, 3.603914142832 ], [ 4.755189360089, 5....
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_17_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5859538369885106887725556
5859538369885106887725556798566019177315264499564794729376228457857813036501409514508908913133648364249371798678719420070282450779923393069107793539196258
2025-04-16T21:43:25
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.813768
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.0016333969713609243, 0, 0 ], [ 0, -0.00001574035575890985, 0.025802985166115837 ], [ 0, 0, -0.0038092289019625173 ] ]
true
null
null
null
null
null
0
0
null
CO_6098984550315666177268170
6098984550315666177268170447057450713661584506074256976789693238488383471294474775328090677952707945871723596832682515620302306353609191436080594885019260
11103407953254499720857918707776497053034257507445996070658748631191112394434661776869418991987458271007166527756811656243085072820497708602683254911298915
[ [ 10.528843, 0, 0 ], [ -0.315581, 10.519375, 0 ], [ 0, 0, 10.524108 ] ]
[ [ -0.052596938527, 1.753232673125, 0 ], [ -0.052596938527, 1.753232673125, 3.508032491964 ], [ -0.052596938527, 1.753232673125, 7.016075508036 ], [ -0.1577905, 5.2596875, 0 ], [ -0.1577905, 5.2596875, 3.508032491964 ], [ -0.1577905,...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_4_strain_-0.0300" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1133271133886112169262370
11332711338861121692623706894173153954422433263819116954061094356784252970417073157360873770799986501442147363479382416945938756822421824434411468507753082
2025-04-16T21:37:17
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-32.967
[ [ 0, 0, -0.00514649 ], [ 0, 0, -0.01079903 ], [ 0, 0, 0.00523184 ], [ 0, 0, -0.00523184 ], [ 0, 0, 0.01079903 ], [ 0, 0, 0.00514649 ] ]
[ [ -0.016886478974141327, 0, 0 ], [ 0, -0.016886478974141327, 0 ], [ 0, 0, -0.009393995752156716 ] ]
true
null
null
null
null
null
0.010799
0.007059
null
CO_6892533013959390173722040
6892533013959390173722040720163501998242547891618338989576078802528270841964781437427328150848894248414339525660023860890801924444491060737518391064440490
1544118709522977343966553451372597383757344833751830084371619482053648338229875631472705585506626540985900639334144764804979282183062376960253049756581692
[ [ 2.479727, 0, 0 ], [ 0, 2.479727, 0 ], [ 0, 0, 21.041182 ] ]
[ [ 0, 0, 21.035753375044 ], [ 1.2398635, 1.2398635, 19.32916622657 ], [ 0, 0, 17.54497919888 ], [ 1.2398635, 1.2398635, 15.770218620725998 ], [ 0, 0, 13.986052634218 ], [ 1.2398635, 1.2398635, 12.279444444562 ] ]
[ true, true, true ]
Ni6
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28 ]
6
1
3
[ 1, 1, 1 ]
[ "train_Ni_surface_mp_Ni_mp-23__1_0_0_" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1144456022867990008777333
11444560228679900087773333874664683429509014170507252120808122625529935230166021967260352088258165045268676064058147549069552775594653017925327649556743728
2025-04-16T18:06:19
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-609.894952
[ [ -0.00035472, 0.00321896, -0.00006847 ], [ 0.00010539, 0.0035099, -0.00432242 ], [ 0.00032398, 0.00422134, 0.00439986 ], [ -0.00023025, 0.00001999, -0.0000609 ], [ -0.00007509, 0.00060114, -0.00341662 ], [ 0.00003928, 0.0003603...
[ [ 0.22278110126321474, 0.000025716359523101088, -0.00010873243170469813 ], [ 0, 0.1534482896007067, 0.00007763543568491947 ], [ 0, 0, 0.1535496321417799 ] ]
true
null
null
null
null
null
0.006314
0.003034
null
CO_6270560272703706042602029
6270560272703706042602029360275940026477311182497867031324250930683773767655730722000547852790451500829013612851703863549304741821870487511642346323767138
9932697158160924252839424874693483201377730007618534327034799673314765394284060199728693051771339881405162847867728255602488765824482441650847845125308360
[ [ 9.471697, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_-0.1000" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5973427226560147942375399
5973427226560147942375399039468594420900738439410517588900146725370107060011083649113320301303460469940077303108188492646414367625632118442717789684988255
2025-04-16T20:17:40
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-612.383204
[ [ 0.20204928, -0.76784134, -0.21722924 ], [ -1.75198767, -1.03056219, 0.48222886 ], [ 0.91147855, 0.88041291, -0.86752588 ], [ -1.16531531, -1.014894, -0.30632685 ], [ 1.17920646, -1.33697049, 0.78340035 ], [ 0.26183943, -0.0272...
[ [ 0.01354615157170567, -0.0020527469551751432, -0.001607779071644284 ], [ 0, 0.011693174077552987, -0.0015682059314693004 ], [ 0, 0, 0.011785618723216363 ] ]
true
null
null
null
null
null
4.195223
1.389836
null
CO_1015344971453064916005738
10153449714530649160057381107768113697596804164090712737098372767550989046771281204596017358229986800474930938882102677404496838638174040827754685862568504
4770224838977113514330690774509310390093957264983859417273188154803115607018765799745566143704122417691469598766867633979646136323251803115667007039344138
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.559465781212, 0.17781146429100003, 0.011123768739 ], [ 3.737614354716, 0.11252833441700001, 3.597822709182 ], [ 3.4140801244019996, 10.554944314248, 7.155905079498999 ], [ 3.62228637049, 3.5799839760039998, 0.007553808055999999 ], [ 3.343152776...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_15_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1142980980994889377021275
11429809809948893770212755205395848242441911729430139982211531856031523173391902007224893383737251845970200769191480878000968646558561470779662773226109126
2025-04-16T18:45:26
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-624.061364
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.003518854342778337, 0.016645465396120704, 0 ], [ 0, -0.001738191210535482, 0 ], [ 0, 0, -0.002270700304054768 ] ]
true
null
null
null
null
null
0
0
null
CO_1051181870461461670781408
10511818704614616707814089596800473399044143341488375042788605965790490090774692936465116744199212417074780126517598324512290723600489925405729256084848194
4018720374418364744217867342581969267976961424246952731633422569999320481910238970089512913584875232305453057703674904683373074270972615804260503580623180
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, -0.210482 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, -0.035080403494000004 ], [ 0, 1.7540215080360002, 3.4729520884699996 ], [ 0, 1.7540215080360002, 6.980995104542 ], [ 0, 5.262054, -0.105241 ], [ 0, 5.262054, 3.402791491964 ], [ 0, 5.262054, 6.910834...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_-0.0200" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5977664330360641305437485
5977664330360641305437485233557637293701908971513837302358641047442864729208521936997929004890103448900741160452361980535210200835859281961344744355805959
2025-04-17T17:35:57
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-622.421582
[ [ 0.58356974, 0.00142692, -0.569733 ], [ -0.65199584, 0.43333974, -0.64151176 ], [ -0.38142093, 0.10806288, 0.22687351 ], [ -0.21889056, 0.13494445, -0.30590184 ], [ -0.05058099, 0.18179458, 0.02682244 ], [ 0.11824215, -0.395797...
[ [ -0.013275918942931064, -0.00024161533439846834, 0.0005694587963369688 ], [ 0, -0.013905676178744551, 0.000022780260007648718 ], [ 0, 0, -0.013416845003808959 ] ]
true
null
null
null
null
null
1.550524
0.528214
null
CO_6817139214948457257581333
6817139214948457257581333153749570987703608858006372085291098332215966820093015194282708038888501748146292794866735392544947354628505552550787819949376397
9678052351312639274121188164002437693046668816983144691855433576371399260287528875290472882400263329300251513620530799660108581077111067453340933964298412
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.468414404681, 10.528864876804, 0.034555248897 ], [ 3.627676200764, 10.462725817257, 3.564959130441 ], [ 3.5624577456229995, 10.549639663682, 7.0179178075360005 ], [ 3.5032248006669997, 3.511118621943, 0.043276837687 ], [ 3.539962660827, 3.5...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_4_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5982984758760707325038912
5982984758760707325038912036326818609704017787912544275882731765335841093781620091542700709687729320978580802606235905145640040298430674599899217601394378
2025-04-16T17:11:55
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-561.969695
[ [ -4.80206193, 0.70623627, -2.55989185 ], [ 0.54493652, 0.07447777, 2.11411587 ], [ -3.97715801, -0.52612284, 1.51611722 ], [ -1.02226814, -1.42706877, 0.39860227 ], [ 1.18330174, -2.75262003, -0.86473328 ], [ 2.18823749, 7.2821...
[ [ 0.15710725211700705, 0.016491881704531735, -0.01619606317625778 ], [ 0, 0.15346082002322026, 0.006182610045235782 ], [ 0, 0, 0.1311364337628962 ] ]
true
null
null
null
null
null
10.452808
2.812261
null
CO_5121962945777958685541160
512196294577795868554116094639906518771447329643541680547077819653926751883646560817165144842917205835920490296173878283994606927410184999646750709436740
11712732194518227442790457846788110632517496908887662522940872711035517772215244894453857609963890443460787429833676705905515270079647358500110414433417856
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 10.528599784881, 7.312207196439, 1.0610063209429998 ], [ 6.55176779742, 3.4228838963930004, 10.501018797387 ], [ 8.963634503482, 7.767551215442, 9.793972478972 ], [ 4.328964362700999, 0.29228413278000004, 1.720984024945 ], [ 3.866406517181, 6...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_9_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1150467927864740081839809
11504679278647400818398091641754144546370865855172019569289730890454411132383008639608048662276613763176566121999264773759962454007271299634916623127451739
2025-04-16T20:19:02
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.735385
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.04579729968432704, 0, 0 ], [ 0, 0.04579729968432704, 0 ], [ 0, 0, 0.07681773307149235 ] ]
true
null
null
null
null
null
0
0
null
CO_1017921955804057146308727
10179219558040571463087278560676455450780737396169351067726028636673246091110920255642865714576101611289578668919837878135448494919308002987228489666082960
1006841860303415518536644490196745570998710903044295459210266423098473973941877011635606655774993672467728487600110890072609332225759451772532783524259472
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.103144 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.367711298952 ], [ 0, 1.7540215080360002, 6.735432701048 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.367711298952 ], [ 0, 5.262054, 6.735432701048 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_3_strain_-0.0400" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6077174968329304259822503
6077174968329304259822503123937645630736237850075123996914345462584089386215210465856903542275628986603388283705486932329055437067934082887798869172808050
2025-04-16T17:44:15
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-618.830278
[ [ -0.31079149, -0.67354281, 0.83972142 ], [ -0.13646033, -0.07133559, 0.56330822 ], [ 0.16824765, -0.5960765, 0.81061689 ], [ 0.06796801, 0.18032711, 0.2185583 ], [ 0.13698224, 0.71361684, -0.18102232 ], [ 0.87650023, -0.7835144...
[ [ -0.006757344982723644, -0.0016280908335171735, 0.0012086925965959022 ], [ 0, -0.008363229750106713, 0.0006066229823742539 ], [ 0, 0, -0.005848162586045895 ] ]
true
null
null
null
null
null
2.015568
0.895909
null
CO_5301964588910573047012917
5301964588910573047012917936782099020846949092525058664555867730861275572787180321036273323663906633973971682585510811523327435829242923469269254703954426
6131928174466943755296766749203099995776683811342554973517612795773423486718983753567728277837990092179654128287219690012663679854271805871053749298409700
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.505179977944, 0.061436729862, 10.413694424792999 ], [ 3.5560165641859998, 0.056079244131, 3.4305788793130003 ], [ 3.458253130132, 0.04132766606300001, 6.911111694317 ], [ 3.4983933375, 3.464042489928, 10.495102041982001 ], [ 3.5074072496709996,...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_33_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1153849900229124584319655
11538499002291245843196554588273591531958176109175005440589513596668174227749925597758923265832168752269058631536102606442606761215956951647552168333975733
2025-04-16T16:09:51
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-609.755845
[ [ 0.57193484, 2.02570271, 0.34465338 ], [ 0.97422762, -0.98791415, 0.33315006 ], [ 0.98846115, 1.66886671, 0.00295119 ], [ -0.14879332, 0.43999356, -0.33440724 ], [ 0.45513404, 1.21082046, 0.82745842 ], [ -0.53386258, -0.4195435...
[ [ 0.02180992833521192, 0.0016391754915813586, 0.00019199894443997122 ], [ 0, 0.01791595050592315, 0.0031551358098559023 ], [ 0, 0, 0.016274482651594563 ] ]
true
null
null
null
null
null
3.919361
1.479503
null
CO_7468212212512748163570083
7468212212512748163570083383752852548316212269597784896857857870757633393155797673427498395531802572575163485511300052233814650106589435833419808015329926
9329528336185409819912842655117691103310647804009649187779297073569408572900847443552147271601622662936123167145227334503676716994459564855655732325033626
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.5088320666599997, 10.246682827572, 10.508499197034 ], [ 3.19638119439, 0.237916747995, 3.5097306953039995 ], [ 3.3650461568809997, 10.407819513789, 7.021901375396999 ], [ 3.6072534957999998, 3.456117215178, 0.08832609259699999 ], [ 3.3724064232...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_10_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6106777750978461698659842
6106777750978461698659842732632676402851757907754769063674508886587309692981143417973994140393903383128239922129659196091602807728176569075506716016786070
2025-04-16T17:06:11
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.801256
[ [ -0.00046398, 0.00266298, -0.00007012 ], [ -0.00047155, 0.00451065, -0.00489493 ], [ -0.00010691, 0.00405375, 0.0049695 ], [ -0.00057599, -0.00001281, 0.00013008 ], [ -0.00069668, 0.00008705, -0.00316524 ], [ -0.00041168, 0.000...
[ [ -0.10952052594075651, -0.00004761145494802617, 0.00012739208483649345 ], [ 0, -0.05777579776677765, -0.00012273328511173344 ], [ 0, 0, -0.05774146051626121 ] ]
true
null
null
null
null
null
0.006799
0.004262
null
CO_1350594667293257174500173
1350594667293257174500173362634023653707831930838671406876816894442483004365405240765345088952294648441711406900317492899896819200034611936807312291522995
13185438930165085585516396196556235244690071159765841146204895474437515663838482938430323493378021573954064815423225962621717464684569188202996613798318942
[ [ 11.260796, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_1_strain_0.0700" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1157799062007219780605423
11577990620072197806054236995881444322047670017622771861745062542155079920445132016850158880651876196583317865884998562879069608627738619179237095888167559
2025-04-16T17:33:30
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.251847
[ [ 0.21063699, 0.10922914, -0.68137109 ], [ -0.51709979, 0.77100828, 1.2927551 ], [ 0.29080508, 0.11918279, -0.10883778 ], [ 0.46601452, 0.15565215, 0.14876395 ], [ -0.37748222, 0.41260346, 0.04356069 ], [ -0.02844589, -0.2388016...
[ [ -0.011586003121635366, 0.000040778350621155185, -0.00026452237818099113 ], [ 0, -0.011513520026767825, 0.00046114805971334276 ], [ 0, 0, -0.011932759641976171 ] ]
true
null
null
null
null
null
1.62999
0.702345
null
CO_2861771892126834983111082
2861771892126834983111082970176077522343020715247383975151170467101155747052145881237897173378134744696514176208732372016849760441050409561980463935767630
4423717264697291017885456877828777863987291663435626877828291687448531594719097846879551839440529461460284122380014068250742910385514247650216448703719878
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.464498465677, 0.011116518716, 0.07308255474700001 ], [ 3.5308769024389997, 10.524923373495, 3.4072828132599997 ], [ 3.5398607665769997, 10.532711276816, 7.0782968241190005 ], [ 3.470324002832, 3.5244542175890006, 10.528164572665998 ], [ 3.57533...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_10_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6162005281585748618951871
61620052815857486189518711308126909555157150718526359842435581194265196390831215144783730989326359198942118293293798659455235794194073143337433006489330
2025-04-16T21:37:22
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.399959
[ [ -2.25921963, 0.74012801, -0.4154678 ], [ -0.19302259, 0.6055771, -0.65647516 ], [ 0.41894434, -1.36953737, 0.62565425 ], [ -0.24312706, -1.12777267, 0.22689831 ], [ 0.11033343, 0.97971171, -1.15351077 ], [ -1.15547448, -0.4666...
[ [ 0.0331963255046394, -0.0021972631196192274, -0.0007871172651179409 ], [ 0, 0.029738172184917706, 0.00410885628621451 ], [ 0, 0, 0.029825991260650907 ] ]
true
null
null
null
null
null
3.42153
1.505887
null
CO_1222094957149426519765907
12220949571494265197659078041587700302962713472666654559521266190071635623156545999059263509033329767059188912468646740019933840720618440329471712260389625
1228408612473510611526775701947698685249353621522624646394830910635603612149355974640450564157085688787654968685937820379351401009618685785138189772432481
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.170185366639, 0.025373626798999998, 3.5289758022069995 ], [ 10.484096337581999, 10.473845855416, 7.073516761624999 ], [ 10.514574157245999, 3.587574041119, 10.399177302061 ], [ 0.028762389897, 3.514231525498, 3.5586748378049995 ], [ 0.055388385...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_3_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1162490752116595849853242
11624907521165958498532428099157868219630566370326295242608521039973452605708501276650603670553101192224455885405860805305543461845857936288877512289277555
2025-04-16T15:43:51
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-611.163424
[ [ -0.56301661, 0.31638425, 0.92635257 ], [ 1.02301504, 0.37659343, 0.08973917 ], [ -0.66271724, 0.40682193, 0.64162369 ], [ 1.0098976, 0.33119427, -1.16491631 ], [ 0.02647316, 0.77417399, 0.58335836 ], [ 0.25823733, -1.05905293,...
[ [ 0.013601007015767835, -0.0014769514791811396, -0.002022733634935837 ], [ 0, 0.015471039677025851, -0.0017109506245517674 ], [ 0, 0, 0.02037032179617235 ] ]
true
null
null
null
null
null
4.160325
1.428954
null
CO_1320644695837845882386528
13206446958378458823865287294765855464981566622170881964065368676716431543968665102401468632524258795207903915196130670855733671880633781456147672490914175
350508092415750599133085786082461884760724824346005207093195749310083829765773219953182848679830169360606162045883916164044324274153817844881783891177464
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.5554233925259995, 0.013377863778, 0.038217331238999994 ], [ 3.4678387338769996, 0.026554953929, 3.485755369379 ], [ 3.6747689390039997, 10.378041614795, 7.007162569798 ], [ 3.4510033973440004, 3.507282788964, 0.10884880466499999 ], [ 3.60170668...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_36_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6176560438817676442019121
6176560438817676442019121290460843983624030853217503194904263790501213630889991986476915590454969516009335579053404168532404558689996314872280589813305099
2025-04-16T20:36:03
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-609.894975
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.15343411361055356, 0, 0 ], [ 0, 0.22274433351287112, 0 ], [ 0, 0, 0.15343411361055356 ] ]
true
null
null
null
null
null
0
0
null
CO_1126175669609509854505435
11261756696095098545054358981605947238239727291162640386660899118845154343662979450433970589718185903301477922147595001827627254577054594627360898343322787
9276418985599994336544551318936685643608629978562119051011730676245334096478908923201264863455672995370299692441639916799441958113964476956416296379818995
[ [ 10.524108, 0, 0 ], [ 0, 9.471697, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.5786193238990003, 0 ], [ 0, 1.5786193238990003, 3.508032491964 ], [ 0, 1.5786193238990003, 7.016075508036 ], [ 0, 4.7358485, 0 ], [ 0, 4.7358485, 3.508032491964 ], [ 0, 4.7358485, 7.016075508036 ], [ 0, 7....
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_-0.1000" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6225402581530963227704548
6225402581530963227704548603764447545701511735566275589903924834930998138620880898964085382715514476985048139880220631644989683797611084248039323946242721
2025-04-16T21:43:16
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.483162
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.019116803442498467, 0, 0 ], [ 0, 0.03432916011627774, 0 ], [ 0, 0, 0.019116803442498467 ] ]
true
null
null
null
null
null
0
0
null
CO_1169412597937863603361507
11694125979378636033615079704986801170738837281461084119570002914302757906377999879045507776333972509027345553406828788761233185205012790014989686394092443
2705112909979601931604531397217807388271852554500072045631872023529770814134668371070564965081385359646248303148943559767351284294508173832368999620528092
[ [ 10.524108, 0, 0 ], [ 0, 10.313626, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.718941104542, 0 ], [ 0, 1.718941104542, 3.508032491964 ], [ 0, 1.718941104542, 7.016075508036 ], [ 0, 5.156813, 0 ], [ 0, 5.156813, 3.508032491964 ], [ 0, 5.156813, 7.016075508036 ], [ 0, 8.594684895458, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_2_strain_-0.0200" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6246118890162822231011443
6246118890162822231011443287311610899483785724190484644021597762500108639563142974112657258853234184002421134886911148748679674709584226909750459759031208
2025-04-16T17:24:18
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-611.498397
[ [ -0.31151119, 0.81712099, -0.88262158 ], [ -0.12176842, 2.10828668, 1.37097427 ], [ 0.04660915, -0.55107831, 1.7556223 ], [ -0.3037896, -1.39512321, 0.01678274 ], [ -2.22983822, -0.17203591, -0.01225108 ], [ -0.04476278, -0.254...
[ [ 0.013446515877408565, 0.0002940767040806891, 0.0009101127497865434 ], [ 0, 0.016481506206734435, 0.0027955973778743086 ], [ 0, 0, 0.015024492491957852 ] ]
true
null
null
null
null
null
3.593808
1.467688
null
CO_1135926680240791280760573
1135926680240791280760573820708298456151700247236705060132219768928402444662039690541858154677841786860682036315830285819825830925691599860578537504744672
2370625004789357682418538488503806235331274655609082772972609654182739342734272872200094375758014626109234559567810451716782482378928451960561596664877809
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.5078761922829993, 10.4391719007, 0.072340492253 ], [ 3.4535269327449996, 10.321412884948, 3.4004917713389995 ], [ 3.538611079229, 0.108597398141, 6.954475901526999 ], [ 3.5085124231349996, 3.6134286354490004, 0.038575820951999996 ], [ 3.8494317...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_16_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1168679512612057981371399
11686795126120579813713990706777776747408349492553934407048632309151537937548903290227861688355286511710445499633075397785248278406441484299276268145355789
2025-04-16T18:45:26
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.537926
[ [ -1.14003488, 0.15377738, -1.16329586 ], [ -0.91172044, 0.63300001, -0.33979724 ], [ 0.29167323, -0.84860828, 0.3732396 ], [ 2.2823621, -0.26075483, 2.12415909 ], [ 0.82365267, 1.4724488, -0.34290396 ], [ 1.73423628, 1.40854587...
[ [ 0.025338473270025138, -0.0030327655121904027, -0.004468910666306485 ], [ 0, 0.033367059895872374, 0.00490528458471437 ], [ 0, 0, 0.027973217795190037 ] ]
true
null
null
null
null
null
3.951163
1.569361
null
CO_8253001118643312178691441
8253001118643312178691441481062596477216788507765368932252514725852914253218184541422056594944732263473580912461927961325766003765242225819480633939888046
10240744100406331277605610631129598850906849375298787437254188690870988257006493236788360896676046333953665713406355981898157851961595755411055684617131735
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.053430901392999997, 0.099021341581, 3.489878737272 ], [ 0.18703446514799998, 10.41949935654, 7.091607704995999 ], [ 10.492178853294, 3.575292405916, 10.506228538809 ], [ 10.418720572474, 3.5584538315159997, 3.2612740415739996 ], [ 10.3275396920...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_13_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6269522864608855317017391
6269522864608855317017391620243246277974496484864294290811014495009816261202129849461278824278144662240392038481753106066716283525458697375441713144323968
2025-04-16T17:20:25
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.451081
[ [ 0.00155551, 0.00276605, 0.00045661 ], [ 0.00193054, 0.00204934, -0.00300547 ], [ 0.00174527, 0.00230698, 0.00260674 ], [ 0.00002523, -0.00005947, -0.00017632 ], [ 0.00013777, -0.00037565, -0.00235051 ], [ -0.00017197, 0.000011...
[ [ -0.0011948658188783879, 0.00002406108009537122, -0.0001017822429081347 ], [ 0, 0.002285884110686432, -0.03486320360367601 ], [ 0, 0, -0.00453257708652242 ] ]
true
null
null
null
null
null
0.006426
0.003667
null
CO_7761195698947651299803287
7761195698947651299803287092962129729164411920620436193700061038818664769481140718235589203182914110839020220773672789502390700148287634892558005543901904
4013720960982805596053409280362017414298475586938392462592017235986441913361959425422616688268725214276491296815613424534276230520516857986529746172055010
[ [ 10.532524, 0, 0 ], [ 0.420628, 10.515699, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0.070104806876, 1.752620005233, 0 ], [ 0.070104806876, 1.752620005233, 3.508032491964 ], [ 0.070104806876, 1.752620005233, 7.016075508036 ], [ 0.210314, 5.2578495, 0 ], [ 0.210314, 5.2578495, 3.508032491964 ], [ 0.210314, 5.25...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_4_strain_0.0400" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1175334018215470125165183
11753340182154701251651834542118366537463079404588922641414270543521654820422974317399642846369762205564947459129239798868935542515602621267514695894300180
2025-04-17T17:35:57
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-619.179509
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.011680350953227442, 0.08646850593215198, 0 ], [ 0, 0.02532852603961802, 0 ], [ 0, 0, 0.012226812085310889 ] ]
true
null
null
null
null
null
0
0
null
CO_8265584509042399480242272
8265584509042399480242272001109500802744257040556379941547733230690866649585457667885954846804416596833110818532765528446055657671080953166705076836842915
8784483418487579614178365456554163949749978925626347816481482807816638539035404427609954423726103681475048352073105193188382983432797998290150086905098701
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, -1.052411 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, -0.175402184137 ], [ 0, 1.7540215080360002, 3.332630307827 ], [ 0, 1.7540215080360002, 6.840673323899 ], [ 0, 5.262054, -0.5262055 ], [ 0, 5.262054, 2.9818269919639997 ], [ 0, 5.262054, 6.48987000803...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_-0.1000" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6319127462037544315420537
6319127462037544315420537703363310234834319738918219547329921647978906547860554565637826051979951873372580988398483793214158694912513034236335007302753855
2025-04-16T16:10:07
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-602.935586
[ [ 3.11483946, -0.55002862, 0.11103391 ], [ 1.46088835, 0.71403668, 1.30487711 ], [ 0.24701996, 0.08921474, 0.38528302 ], [ -1.06088659, 1.07941673, -0.88512271 ], [ 1.14034541, -0.37920069, 0.61768693 ], [ 0.60687905, 0.67153446...
[ [ 0.0294276063499528, -0.0017850154613865154, -0.004603793198727969 ], [ 0, 0.03195069884644768, 0.0026358733769884257 ], [ 0, 0, 0.029049210315377487 ] ]
true
null
null
null
null
null
3.455142
1.64439
null
CO_5121983279262211791716344
5121983279262211791716344155637635370696478962575442299566909027739855659651576306287381008875358740948371546338873975598622299262581352473160295077648108
7579801706924177255130847668365826961796658132379421471442584935455923958803376786619025714949805006148702180512535085346288353491856357998624297489849814
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 10.282222878744, 0.071395555456, 3.4912784437689997 ], [ 10.409164681502, 10.441042207663, 6.891523344687999 ], [ 10.428329083990999, 3.415999492092, 0.014291740022 ], [ 0.078015220017, 3.4314278358859998, 3.4799229301579997 ], [ 0.008977064977, ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_3_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1183001065307725828626110
11830010653077258286261104002538963162174458132016553816443528563474959633023798451661575751515578277546771003395147128099254654765257993930194118997662858
2025-04-16T15:44:34
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-622.988038
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.004862352719958002, -0.043698357260413226, 0 ], [ 0, 0.004008714237006547, 0 ], [ 0, 0, 0.0005740284298623565 ] ]
true
null
null
null
null
null
0
0
null
CO_7696359108870041392945418
7696359108870041392945418895183007206735066393727499053809573660285697748862591359802093750780598885779052317767386291227572986717167142933063190138339091
10111531054106282279238676605887249947478118374778585656114612068007745484078584421321558650092493704810468910212413326579824015766674398814833170152380734
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0.526205 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0.08770100873500002 ], [ 0, 1.7540215080360002, 3.5957335006989997 ], [ 0, 1.7540215080360002, 7.103776516771 ], [ 0, 5.262054, 0.2631025 ], [ 0, 5.262054, 3.771134991964 ], [ 0, 5.262054, 7.27917800...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_0.0500" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6428757737814776219537922
6428757737814776219537922787564430064389862660598728201414596294338309363380979956711296101202282031033358608114660792148382403139394394441226851369246190
2025-04-16T20:33:59
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-611.391524
[ [ -1.74279701, 0.74323253, -0.30605155 ], [ 0.02129442, 0.12926488, 0.15034122 ], [ -0.00697918, 0.5181224, -0.72198658 ], [ 0.92837521, -0.63814848, 1.10787775 ], [ 0.66365452, 0.66339828, 0.29956934 ], [ 0.34010313, 1.35681685...
[ [ 0.015847174930890117, 0.0000990724480305686, -0.0007646038670744784 ], [ 0, 0.01684191318215995, -0.0059312158451388635 ], [ 0, 0, 0.01474592047049299 ] ]
true
null
null
null
null
null
3.447102
1.442364
null
CO_1329281767311826147361706
13292817673118261473617067815673371682877366907998382803711029101713573359471971790228000361831841828804061488450606296356678711586160249936231034733203644
2711383909276354066495845663564571667430305492855820069748592772305761618296245437708723047586709937936739006405585603765609786470938424585592507881130948
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.6468063321419995, 10.472310116188, 0.0036622171199999997 ], [ 3.599855708194, 0.025170672606000002, 3.4873668399030002 ], [ 3.550903651612, 10.477604199721, 7.139600831027999 ], [ 3.3965375265219997, 3.722723457768, 10.511491057849 ], [ 3.43632...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_2_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1188978937719610624607072
1188978937719610624607072900113362416669322408966733267256275077042042716231197795462268331854144437931851344392821790733573366536247783896122925780494150
2025-04-16T20:33:11
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-612.767051
[ [ 1.06267679, -1.12377231, 0.32464916 ], [ -0.03155022, 0.55349271, -1.01824011 ], [ 1.41635043, -1.38717882, 0.24458216 ], [ -1.85650833, -0.53057914, 0.36616578 ], [ 2.23847573, 1.75052296, 0.02789632 ], [ 0.89525078, 0.942870...
[ [ 0.008443315102953724, -0.0007492616571827086, -0.0010587975994512777 ], [ 0, 0.011465072877438408, 0.004251498050569982 ], [ 0, 0, 0.012045188507596529 ] ]
true
null
null
null
null
null
2.963884
1.29482
null
CO_9056879925122184053528367
9056879925122184053528367801023309179460472079646165719590383431330077718051992345931868467270158587608727069588851565765976469367703725942190051390095336
10086097821656132301775058560272817007991685162442237653404658230403000645310100609119488352760470646435320491025158995700296163762787477029836066685954020
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.281045755891, 0.12490233006000001, 10.55329869862 ], [ 3.531358021815, 0.01912632973, 3.654871970676 ], [ 3.42151715468, 0.09898139811100001, 7.140555340399 ], [ 3.6876886482539994, 3.628423255276, 10.493994591125 ], [ 3.2736152685269997, 3...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_6_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1191562420148944601388940
11915624201489446013889404277453484424869004353500051022307542265911654554720939696301240783148005506634647400597309249582971848830134251264041839607807242
2025-04-16T21:57:13
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.009296
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.015217476515058634, 0, -0.06989106349216802 ], [ 0, -0.008465266684036238, 0 ], [ 0, 0, 0.006681371729575547 ] ]
true
null
null
null
null
null
0
0
null
CO_4256188721633221319066608
4256188721633221319066608347923542875589151133266066833665147701052463033739328176720557014226554118761892195572882645419933345386716320697426192327828144
2391420025742315761385284618509184850603957382669712989345514024315036551106255352780464007760163135274433630970361468970458890686489988569666440122664327
[ [ 10.524108, 0, 0.841929 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_0.0800" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1193406469018414449535524
1193406469018414449535524140491453553427837568721433308042886552507373943323717056161743523173218928387931208715133462301695681601933631659159483191393043
2025-04-16T16:50:04
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-611.81797
[ [ 1.73018129, 1.08679468, -1.91365687 ], [ 0.05379954, -0.81760689, 0.94305006 ], [ 1.02328626, 0.53622531, 1.4886343 ], [ -0.05365954, -0.90315556, 0.68728831 ], [ -0.4349722, -0.19666711, -0.29376375 ], [ -0.1644351, 0.2743101...
[ [ 0.013112001534206885, 0.0015652889060057368, 0.003226700142097093 ], [ 0, 0.016076005314032853, 0.0009278811403811992 ], [ 0, 0, 0.014058166838530867 ] ]
true
null
null
null
null
null
3.842733
1.424277
null
CO_1106392391013868497574716
11063923910138684975747168135998942550724499610009548826085568189832618853143690937375419914925416645913446477951871619122031763481170443678241104824333724
2408270084563961655050732534287403358279269167767954451642157603723964697652347798451834862293578179934623035729938258807461965775922069456415228342786697
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.387495514421, 10.435970089701, 0.199618472011 ], [ 3.576425130223, 0.052264545218, 3.394115678361 ], [ 3.437743912123, 10.550432191157, 6.872872482562 ], [ 3.5960123294599997, 3.5937105518709997, 10.563966996472999 ], [ 3.5658143415369996, ...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_4_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1194883306577747542706747
11948833065777475427067471645747236071134346218422529126907359912343238961547451210953486697840845512958313813196275784349958609578229944734792969538904961
2025-04-17T18:06:06
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-603.864831
[ [ -1.23072737, -1.612135, -0.18878245 ], [ 0.28001258, -0.3096491, -0.25695366 ], [ -0.23817992, 0.06059135, -0.63008673 ], [ 0.81722395, 1.47342905, 0.08417981 ], [ -0.28342065, -1.15822779, -0.28830361 ], [ 1.35944291, -1.0640...
[ [ 0.029450802718890855, 0.0029957163509247986, -0.0002597514747108211 ], [ 0, 0.027008109741604842, 0.000569453597159867 ], [ 0, 0, 0.027544797669038616 ] ]
true
null
null
null
null
null
4.071261
1.562078
null
CO_7977766705596295323939341
7977766705596295323939341956547638218457732203340066037434054480110632713526287295838278823761909956362285706249859886205642597785880756265569032077434483
5029589881806670737669815486227327113522645001127029676047201360419768935897506502736071451263870507702272159858787233220307570807552770805297187896683324
[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]
[ [ 0.015144192850999999, 10.522130467508, 3.488805278154 ], [ 10.505944387865998, 0.088413039709, 7.06746539895 ], [ 0.05733534583199999, 3.4290809595789997, 0.100305282879 ], [ 10.474919314534, 3.423240079084, 3.45127630546 ], [ 10.502597721204, ...
[ true, true, true ]
Ni107
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
107
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_7_of_20_of_Vacancy_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6502631933095421853770676
6502631933095421853770676102295444694366790063698009918944182803962099768617538766724229127538252657910470979188873824063571584400140732425624336284845089
2025-04-16T21:04:12
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-612.498355
[ [ -0.8618375, -0.66351812, 1.42860264 ], [ 0.27103666, -0.70188919, 0.24933321 ], [ 0.88782139, -0.50073511, -2.18981991 ], [ 0.980514, 0.24931258, -0.08354623 ], [ 0.9111428, -0.06653262, 0.4357943 ], [ 0.33980858, 0.46305606, ...
[ [ 0.01381716583715113, 0.00024341982958487072, -0.0007887841974432088 ], [ 0, 0.012943235602605043, -0.0001845405282798145 ], [ 0, 0, 0.01260464042966517 ] ]
true
null
null
null
null
null
3.365522
1.360616
null
CO_7112752351583542151993720
7112752351583542151993720939945633023497632850583987309444671626424606777465725771380196818864916793874451722335375978563290945766045091752674899448414675
2677536624407806447740835539082690083367619897167866868584411606017657374366804502243989004149526166363232319731917781301130132162208350130072841409697360
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.606537135918, 0.085117450815, 10.463575652652 ], [ 3.5794818616219994, 0.127237644353, 3.509670933829 ], [ 3.4432272575919995, 10.486818652497, 7.206204970762999 ], [ 3.266064484874, 3.40755113151, 10.551817188782 ], [ 3.488683892087, 3.576...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_29_of_40_of_AIMD_NVT_simulation_at_1000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6503790694527359290932550
6503790694527359290932550285426694955137398158900366194774451046263722316409972759154953301360566457497857319607349896939147026658248038261931169838004587
2025-04-16T16:30:02
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-612.575228
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.1314823731885528, 0, 0 ], [ 0, 0.1314823731885528, 0 ], [ 0, 0, 0.1958077044173531 ] ]
true
null
null
null
null
null
0
0
null
CO_1194063831229668119572678
11940638312296681195726783903254173488765539869904649264921307909825446397459901628159258146034430921681257253038456497305809606052692436227685199060596994
10592479597580198720153644661434344581775807278089178428400121257472561088361876322348677926810141864460995463543661529656851209415005086570254446526782363
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 9.576938 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.192309474354 ], [ 0, 1.7540215080360002, 6.384628525646 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.192309474354 ], [ 0, 5.262054, 6.384628525646 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_3_strain_-0.0900" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1202308497360841057568907
12023084973608410575689078517181441234953053726264501425482645480750663626569704233201449669982934895179275033192845401918709725607937174684797900235324954
2025-04-16T18:04:10
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-618.803168
[ [ 0.16254198, 0.92434076, 0.20471192 ], [ -1.5386506, 1.19631662, -0.36529154 ], [ -0.05595738, 0.22680955, -0.00057537 ], [ 0.49573926, 0.14089839, -0.15543855 ], [ 0.27523542, -0.13148298, 0.47394893 ], [ 0.31073187, 0.2106185...
[ [ -0.0057585988649572995, 0.0006095888351637093, -0.0005253081396105715 ], [ 0, -0.007329258627014913, 0.0007316122609595379 ], [ 0, 0, -0.005529482052719265 ] ]
true
null
null
null
null
null
1.985348
0.857921
null
CO_1200630242360945174500774
1200630242360945174500774637683984857324181055487576199251106180353982595843107216961893347620835802015402539959976738520867194220375304077727016807745307
5106427931653166765150851649483998683445616853268152636558638277161349131972992653595784331773268805673483539025365740400642903839140161997814562667710191
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 3.513720956366, 10.44318737324, 10.506051594342 ], [ 3.7294925562779997, 10.296030871682001, 3.5486886342910005 ], [ 3.5732044156460003, 10.485275865679, 6.924882183985 ], [ 3.4437604669649997, 3.403398287541, 0.034266640731999996 ], [ 3.52721811...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_11_of_40_of_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6802832633051892965023897
6802832633051892965023897047157681787487412794594958793901327280119702657941380558061437554908725454944897186757627124966267624129115141703697635437874862
2025-04-16T16:29:11
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-565.608997
[ [ -0.20233077, 1.19001603, -0.42434507 ], [ -2.01919664, 1.1859533, -0.42898607 ], [ 0.20324259, -0.49755177, 0.63149961 ], [ 0.57995264, -1.37909859, -3.02892621 ], [ 2.02037596, 1.84384881, -0.6140555 ], [ -2.53122682, -2.6167...
[ [ 0.13409595421678494, 0.0020451951223478993, -0.0164578800662025 ], [ 0, 0.12013525232560927, -0.01382392441161753 ], [ 0, 0, 0.14232950604168498 ] ]
true
null
null
null
null
null
8.03296
2.615771
null
CO_7474018058545342026514752
7474018058545342026514752084931905550577408050539058018129592020341283193876967923646365836640638373693157474530544044026696470378278158355499410448235298
4159244369367590285799351765469470910323526164567583959233983509756520330463927360044700571355171536979425498053630148529052555745488594286883460443153917
[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]
[ [ 9.393815176453, 8.191025062917, 1.114334707276 ], [ 7.626915928710999, 4.060699441240001, 9.846684097980999 ], [ 8.363821294564001, 8.360192694214, 9.054374004130999 ], [ 5.159255763598, 10.061548409412, 4.0267672388769995 ], [ 4.043393778257999,...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Snapshot_13_of_40_of_AIMD_NVT_simulation_at_3000_K" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1208205248433718557993610
1208205248433718557993610225405952807491976404228812477378772830421511667711510271772928912571346823118622690653956476787063427123968524722807359222551862
2025-04-16T20:13:01
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-620.146936
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.01998224516845977, 0, 0.07815606807910801 ], [ 0, -0.010023485682858867, 0 ], [ 0, 0, 0.009168155988111645 ] ]
true
null
null
null
null
null
0
0
null
CO_1287913575155968920520782
12879135751559689205207822121527557241800517505444880301710542747239810843852343206470225454788325608440830959195137074212145376291454519417344913932117151
7042794436351916776019227439306053016194233463001083466221551764812994184477120297813277369425855803403692740316525574711329946457882077783777849415195532
[ [ 10.524108, 0, -0.94717 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_-0.0900" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1207839806100815047556497
12078398061008150475564971462408438315708148634540491418565820432877887667568374891589232376758857058776298250724788768398732697531356027472125384109478207
2025-04-16T20:04:52
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.009308
[ [ -0.00101616, 0.004095, 0.00001429 ], [ -0.00174906, 0.00173991, -0.00218454 ], [ -0.00179168, 0.00165009, 0.0021328 ], [ 0.00011265, 0.00003624, 0.00001983 ], [ 0.00001424, -0.00004033, -0.00292876 ], [ -0.00017625, 0.00008832...
[ [ 0.003961061095019069, 0.00001880091720784146, 0.000057286561798767703 ], [ 0, 0.01772768931418925, -0.06967137104039312 ], [ 0, 0, -0.008529578807095773 ] ]
true
null
null
null
null
null
0.006458
0.00352
null
CO_1082015188332538519818055
10820151883325385198180552781796536440402167663141469625972911289247128844297581570791343454671115018224754282940518066285600968026943625665810454489290700
6657084943383857728956741711720172440813189196560107141015201923604667664876205828304866294489041607454272310850261234479329648126518366599229158542738340
[ [ 10.557731, 0, 0 ], [ 0.839247, 10.490592, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0.139874779749, 1.748435496864, 0 ], [ 0.139874779749, 1.748435496864, 3.508032491964 ], [ 0.139874779749, 1.748435496864, 7.016075508036 ], [ 0.4196235, 5.245296, 0 ], [ 0.4196235, 5.245296, 3.508032491964 ], [ 0.4196235, 5.2...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_4_strain_0.0800" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6650278633963973668487674
6650278633963973668487674740862093227120600356030071278288158092842377638920650635697582130791685956610703610052485373112145303846969499737284281487087677
2025-04-16T20:42:25
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-623.451071
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ 0.0016798704244330466, 0, 0.034933781290637594 ], [ 0, -0.0044566739816953894, 0 ], [ 0, 0, -0.00046238168775056444 ] ]
true
null
null
null
null
null
0
0
null
CO_5430684746081541205860059
5430684746081541205860059994942995755999912838882922126602527998773498839421578898871857581652300643245915291312259316261600719837155331753031615914465533
6728778259721435502764432091277633068186826031143693367093087261738004980749259808424110629015466399628023196436375063282944833447031042888953241847568889
[ [ 10.524108, 0, -0.420964 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_6_strain_-0.0400" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1215190773538822414879947
12151907735388224148799471571980113762589469585040145905529785239675042822492260342339957357156709382874665076951976912886320368773773682662078358713476722
2025-04-16T17:39:34
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-621.009296
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...
[ [ -0.008465442145340785, -0.0698913266529173, 0 ], [ 0, 0.015217334832801476, 0 ], [ 0, 0, 0.006681223081794204 ] ]
true
null
null
null
null
null
0
0
null
CO_3282287739668550234034430
3282287739668550234034430695522409009477060037904294213798037683670351089797642471583016461316223841816057257186275636330545696102102821931534410358389370
12101321899438698641431307777605141822965436012617553934341487169697354978934875997664064171518997995458017716044247388328137816772780316409375136082141293
[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0.841929 ], [ 0, 0, 10.524108 ] ]
[ [ 0, 1.7540215080360002, 0.14032178064300002 ], [ 0, 1.7540215080360002, 3.648354272607 ], [ 0, 1.7540215080360002, 7.156397288679 ], [ 0, 5.262054, 0.4209645 ], [ 0, 5.262054, 3.928996991964 ], [ 0, 5.262054, 7.437040008036...
[ true, true, true ]
Ni108
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...
108
1
3
[ 1, 1, 1 ]
[ "train_Ni_3x3x3_cell_mode_5_strain_0.0800" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1219061748034262925512610
1219061748034262925512610604064019853696834588045599910248695159451912983715501446881019646867862078946567777857047172853359064329223920042518958786268645
2025-04-16T19:05:56
DS_lfyd4jv627cr_0
1
VASP
DFT-PBE
-66.854254
[ [ 0, 0, 0.01431026 ], [ 0, 0, -0.0097301 ], [ 0, 0, -0.00708072 ], [ 0, 0, -0.00113218 ], [ 0, 0, -0.01360186 ], [ 0, 0, -0.0100914 ], [ 0, 0, 0.01360186 ], [ 0, 0, 0.0100914 ], [ 0, ...
[ [ -0.01052156055153442, 0, 0 ], [ 0, -0.01045358731525937, 0 ], [ 0, 0, -0.008836939858060373 ] ]
true
null
null
null
null
null
0.01431
0.009324
null
CO_1254956939798656052743565
12549569397986560527435656700228463214955922881203911005218877713844687511199656554712871472181514541329502648463717260663446027606063843309354669923353198
5149167694142758904843126196483501887718662042507671098100114667796302187203851865002280437286848936942796727421124016194799918319695380719834478931065295
[ [ 2.479874, 0, 0 ], [ 0, 3.506479, 0 ], [ 0, 0, 29.758487 ] ]
[ [ 0, 0, 27.311000236684997 ], [ 0, 0, 29.723193434417997 ], [ 1.239937, 1.7532395, 28.596507358110998 ], [ 1.239937, 1.7532395, 26.059149964056 ], [ 0, 0, 22.317853461442 ], [ 0, 0, 24.820720769064 ], [ 1.239937, ...
[ true, true, true ]
Ni12
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
12
1
3
[ 1, 1, 1 ]
[ "train_Ni_surface_mp_Ni_mp-23__1_1_0_" ]
null
data/MD/5428/MD_3029330070173112270945428.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}