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_1000954353361449757343769 | 10009543533614497573437694284280893897681276031999688263562200074304027354231585126731260364987752976267727859095918149249511227840209331849279398381303995 | 2025-04-16T21:27:22 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -734.198288 | [
[
-0.228683,
-0.359617,
0.171845
],
[
-0.544067,
0.559693,
-0.584163
],
[
1.311104,
-0.188029,
0.085599
],
[
0.373423,
-0.476827,
-0.248139
],
[
0.259817,
-0.060185,
-0.401235
],
[
-0.204252,
0.288266,
-0.461098
],
[
... | [] | null | null | null | null | null | null | 1.796968 | 0.875169 | null | CO_1507795392425376271471842 | 1507795392425376271471842561652070277122010210676872565620755759596271918215893471465509067785491687271299588724947331525364298493670357614341946097364512 | 5575450344902070856458349190607796714352992889969312197755228723216716235697772574170145526173299097301886355201293543577713374728162110272436286291536646 | [
[
22.409346332570003,
0,
0
],
[
0,
22.3924324609,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.71569,
0.22415,
5.68725
],
[
1.81984,
4.80978,
6.28066
],
[
1.64083,
9.24977,
6.02763
],
[
1.78323,
13.97519,
5.82537
],
[
1.83634,
18.20685,
5.65976
],
[
5.03218,
0.29033,
5.7568
],
[
4.89435,
4.7353,
6.... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2471"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1001006650724996747138959 | 10010066507249967471389592583461865121035450812100703319889202131994115033014925959790752577105949827798401068300282106558587409151297533325012852999109885 | 2025-04-16T17:50:49 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -738.306581 | [
[
-0.143437,
0.593635,
-0.194121
],
[
0.389066,
-0.439165,
0.095652
],
[
-0.179454,
0.242425,
-0.059492
],
[
-0.48967,
0.021642,
-0.335996
],
[
-0.124235,
-0.756339,
0.420154
],
[
-0.103916,
0.082856,
-0.021431
],
[
... | [] | null | null | null | null | null | null | 1.530592 | 0.649643 | null | CO_1104278407838275390873694 | 11042784078382753908736946381080319784627479553425646258846672404681963327756631025040925972508451678591926397944080085528163777563144096351740563887699581 | 369016388120917825100644196696717914852133038876477117384089954252752036130853321970728911701774801042112888708747240016275498592537712252846396380932594 | [
[
23.10241933257,
0,
0
],
[
0,
23.084982460899997,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.2669,
21.91839,
7.50319
],
[
1.23509,
3.69331,
7.67945
],
[
1.30062,
8.22577,
7.30522
],
[
1.26579,
13.01112,
7.21291
],
[
1.27949,
17.69267,
7.1811
],
[
4.62073,
22.12821,
7.45755
],
[
4.58191,
3.71233,
... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_1413"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1001278971574540737122454 | 100127897157454073712245483287225288150472920325416294791695213466453457107152979193983890076697185531298741733909340807070960502327101046400886387461003 | 2025-04-16T21:43:25 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -738.416547 | [
[
-0.37342,
0.291849,
-0.108369
],
[
0.067498,
0.349587,
0.218539
],
[
0.228593,
0.442537,
-0.608715
],
[
-0.280665,
-0.022097,
-0.08257
],
[
-0.060307,
0.761532,
0.260523
],
[
-0.99095,
0.128401,
0.095641
],
[
-0.14... | [] | null | null | null | null | null | null | 1.797755 | 0.589556 | null | CO_8357872151797145733562142 | 8357872151797145733562142014719445997324907999549350283309856388196639552070610538000758212913368417883955535988461596552077591678216634085948537234937497 | 4756753088102590330032446587014073844323291110272263182671276572552069352323653743221817986040787765264027429219214711031051221226374465532234015606150801 | [
[
23.10241933257,
0,
0
],
[
0,
23.084982460899997,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.61864,
0.15604,
6.48843
],
[
1.50112,
4.59964,
6.55313
],
[
1.69572,
9.22912,
6.61057
],
[
1.67983,
13.84621,
6.50108
],
[
1.55265,
18.41186,
6.43818
],
[
4.97667,
0.05594,
6.47305
],
[
4.81119,
4.51328,
... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_1269"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1001450305046764732742989 | 10014503050467647327429892983647769770501249087328969924179411192424699714027710954125893728576553245878685409884310721613197488254479618323226904578058208 | 2025-04-16T18:40:27 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.611042 | [
[
0.393151,
-0.240883,
0.845249
],
[
0.048792,
0.702307,
-0.040944
],
[
0.257566,
-0.32789,
0.314372
],
[
0.161953,
-0.529833,
0.364245
],
[
-0.389312,
0.233787,
-0.762951
],
[
0.98843,
-0.019178,
-0.091711
],
[
0.39... | [] | null | null | null | null | null | null | 2.033207 | 0.82227 | null | CO_6481192376806080162523445 | 6481192376806080162523445575101467594577160522268116546788351801959310936385948823196841899807017727039236039693567737276838195848141490488877272394299464 | 7318356690480385835788814610579812528765831992783926459920510957686632608467443747859590172342428080484663039502918346553982371681725946249308661845936778 | [
[
22.87139471057,
0,
0
],
[
0,
22.854132099199997,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.68015,
22.69517,
6.05645
],
[
1.6916,
4.5867,
6.42489
],
[
1.69991,
8.89102,
6.32119
],
[
1.65535,
13.46845,
6.28392
],
[
1.7174,
18.09387,
6.12925
],
[
4.86443,
22.61867,
6.37161
],
[
4.90954,
4.48893,
6... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2137"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1001539764305390239728044 | 10015397643053902397280447688793492160752278949024693090201954593713691667401344289670887932162240556609495997312527443501477947087584997421578116750817453 | 2025-04-16T18:55:36 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.660725 | [
[
0.144243,
-0.081646,
-0.054298
],
[
-0.336988,
0.489674,
-0.108064
],
[
0.232541,
0.183901,
0.14022
],
[
0.0644,
0.908663,
0.455605
],
[
0.079596,
-0.159969,
0.077258
],
[
-0.080251,
0.018169,
-0.180429
],
[
-0.246... | [] | null | null | null | null | null | null | 2.28173 | 0.859342 | null | CO_1032630057766753575296728 | 1032630057766753575296728860601611647153380743186211762882160932916998201850751558144417444086188011686460365601618880531718542502418938987192143296113364 | 6065109882338811971698608216571708296841181453438551180450977883897746760760261960376447800098460342853230321089273965279306575885953403637271798443304192 | [
[
23.120309,
0.045231,
-1.038625
],
[
0,
22.702517,
0.629227
],
[
0,
0,
22.130802
]
] | [
[
1.61993,
0.23132,
6.20445
],
[
1.74528,
4.89269,
6.69798
],
[
1.69213,
9.51224,
6.8923
],
[
1.77274,
13.94618,
6.9951
],
[
1.68914,
18.57027,
6.66585
],
[
4.99312,
0.2966,
6.0363
],
[
4.99934,
4.94841,
6.33... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_634"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1001591795609981113782253 | 10015917956099811137822533726451697996122215187059924285398322315228573313391033203783938543148572375243682955413006525112845419075679957991202815479572997 | 2025-04-16T17:54:49 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -738.357847 | [
[
-0.0247,
-0.752112,
0.226282
],
[
0.522898,
-0.72536,
0.016791
],
[
0.240579,
-0.290648,
-0.333316
],
[
-0.595662,
-0.583558,
0.092972
],
[
-0.361809,
0.127033,
0.243468
],
[
-0.159263,
-0.617004,
0.005705
],
[
-0.... | [] | null | null | null | null | null | null | 1.556297 | 0.680996 | null | CO_2377423776239261101969248 | 2377423776239261101969248942940690556907444230074076896705274220274788469175251718042579092566680659431127868173642807289201556143780939647158319090739065 | 1120214846425980268271971832431698845572436657807821261823659998673577537111565044716481288846904464602892306167010940452872390845513179504302734695165443 | [
[
22.640370521570002,
0,
0
],
[
0,
22.623282279999998,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.55018,
0.32073,
6.20153
],
[
1.57756,
4.81328,
6.38628
],
[
1.62053,
9.18851,
6.4389
],
[
1.7768,
13.75545,
6.23284
],
[
1.60997,
18.31256,
6.33204
],
[
4.86022,
0.35364,
6.37426
],
[
4.86516,
4.66593,
6.... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2185"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1001821672452754520110156 | 10018216724527545201101565463140967930877416717453349208647760530953395530547657593054506986949601452308091882529623486117134585115439728317847514410751928 | 2025-04-16T18:35:01 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.843106 | [
[
0.426555,
-0.937537,
0.371858
],
[
0.323055,
-0.406031,
-0.022793
],
[
-0.773435,
0.001771,
0.130126
],
[
0.046449,
-1.105641,
-1.267779
],
[
0.616675,
0.125378,
0.500966
],
[
0.274024,
0.73559,
0.348972
],
[
1.066... | [] | null | null | null | null | null | null | 1.860499 | 0.841076 | null | CO_8648429871801417922635779 | 8648429871801417922635779554821554462601756580337463684579727481475263230702260596471110443563067812985922487149575904400348461762073245416224555402353090 | 4256343428073958751635042147419487628941517820845960174551599136586069230118764060597834170173178154337686324731396319958094803798316072325355155317567065 | [
[
22.986439,
0.000002,
-0.000005
],
[
0,
22.799525,
-0.000026
],
[
0,
0,
22.130809
]
] | [
[
1.61055,
0.22912,
6.2709
],
[
1.54625,
4.43036,
5.99467
],
[
1.79839,
8.95344,
6.1572
],
[
1.67722,
13.66588,
6.64239
],
[
1.67924,
18.09051,
6.57298
],
[
4.96579,
0.01294,
6.22155
],
[
4.79487,
4.40771,
5.... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2816"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1002020772132011380866325 | 10020207721320113808663255277693403746687408992826679165782189232067075443202689760891299096742122627684463960461219489451307607780083516326305555065695816 | 2025-04-16T16:23:01 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -731.063506 | [
[
0.495217,
-0.366607,
-0.296259
],
[
-0.097359,
1.05408,
-0.812453
],
[
0.490348,
-0.483118,
0.531276
],
[
0.389503,
0.169254,
0.24122
],
[
1.30251,
-0.602245,
-0.001654
],
[
-0.378567,
0.411176,
-0.458557
],
[
-1.0... | [] | null | null | null | null | null | null | 1.776828 | 0.836477 | null | CO_1649570180046775426616509 | 1649570180046775426616509769089726108863206067376509902684938439140582740410447869830545697147795106366205434491441755111995410560644890905830895948058039 | 7466433257179856340495407218497733673859568744368385789558662559330080216054866770214249174966868479063669157236261761069682452004142064078725625439850197 | [
[
23.022283,
-0.000006,
0.000001
],
[
0,
22.670075,
-0.000005
],
[
0,
0,
22.130802
]
] | [
[
18.31835,
3.07761,
11.62923
],
[
18.41473,
7.7151,
11.76639
],
[
18.143,
12.60498,
11.29375
],
[
18.32231,
16.69401,
10.9882
],
[
16.67097,
22.60293,
11.58287
],
[
21.83827,
3.1701,
11.76213
],
[
21.75373,
7.77... | [
true,
true,
true
] | P138 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 138 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_3141"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1002267705815435624993393 | 10022677058154356249933933042379822880511059190073774301654099286344274655833787905641372207941675277346418993571923876934335013392415616663220777734698228 | 2025-04-16T15:44:22 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -737.538152 | [
[
-0.143942,
0.027162,
-0.828297
],
[
-1.170569,
0.161164,
-0.624669
],
[
-0.370526,
0.522515,
0.022503
],
[
-1.23269,
-0.943555,
-0.319627
],
[
-0.104222,
0.216397,
0.74966
],
[
-0.033869,
-0.124608,
0.216324
],
[
-... | [] | null | null | null | null | null | null | 1.748593 | 0.768553 | null | CO_9233572301027921756462230 | 9233572301027921756462230138155860666002826870308752942163973328138081337451567737961070259815718121158171030470243931983333988572975135816298311520286998 | 2538657956660279644735600967247999802065824064754316807019654520788232104464478079124927078870596892187205068331373189228051885340482049062946589227679596 | [
[
23.10241933257,
0,
0
],
[
0,
23.084982460899997,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.61868,
0.23199,
6.2709
],
[
1.7736,
4.66264,
5.98588
],
[
1.67442,
9.37964,
6.19498
],
[
1.741,
14.13075,
6.27175
],
[
1.58826,
18.53797,
6.15249
],
[
4.94587,
0.09211,
5.87709
],
[
4.92226,
4.6832,
6.073... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_1520"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1002354155438469642750630 | 10023541554384696427506303326318265561021247086850218634321747579125226438846317035271804865570924926285355343136558974537210365344518297730176527522592947 | 2025-04-16T17:21:07 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -738.236403 | [
[
0.190328,
0.576122,
0.643144
],
[
0.315453,
-0.715479,
-0.114334
],
[
-0.099114,
0.164922,
-0.125507
],
[
0.593281,
0.313164,
0.335539
],
[
-0.118526,
-1.092993,
-0.616071
],
[
-0.227862,
-0.18968,
-0.123022
],
[
-... | [] | null | null | null | null | null | null | 1.822678 | 0.746746 | null | CO_7498537224133760457990781 | 7498537224133760457990781811945113808324435028066777986297580527971774052234049634654092180547334340147415861732247158918239009688842649892879057912173374 | 7985613159181005677305218121367769179696725320447013476379542749644269178780879195499126969709640491744286404603370144072680139442624162899825259686736545 | [
[
23.10241933257,
0,
0
],
[
0,
23.084982460899997,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.03568,
0.5311,
6.55958
],
[
1.06111,
5.20725,
6.56774
],
[
1.04613,
9.69538,
6.91493
],
[
0.98982,
14.32583,
7.11791
],
[
1.18138,
19.21589,
6.83084
],
[
4.33949,
0.60612,
6.53773
],
[
4.34102,
5.03551,
6... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2542"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1002719748622150638919233 | 10027197486221506389192339210381157971244217424052582879590535595154699485029402238155627239704735520768342664643116255608573930133943094700377179775345644 | 2025-04-16T17:31:22 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.183269 | [
[
0.862742,
0.20616,
-0.335514
],
[
0.641535,
0.372909,
0.389869
],
[
-0.177995,
-0.537411,
0.550743
],
[
-0.410801,
-0.380802,
0.346122
],
[
-1.224794,
-0.821647,
0.444907
],
[
-1.05417,
0.324468,
0.166376
],
[
0.11... | [] | null | null | null | null | null | null | 2.158986 | 0.843945 | null | CO_1091664452848135411653986 | 10916644528481354116539867109681567039681462405908530985619242269646655538496439410068671385160655423207965421177522220800412624963545553170547921194366860 | 7411324378808897036736522103475047808090954197302305623948769640108672213454991462645771225613640514888460647364881927688317942032717762323214258983629766 | [
[
23.3334430885,
0,
0
],
[
0,
23.3158317376,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.66228,
0.5567,
6.44856
],
[
1.61807,
5.19256,
6.48723
],
[
1.72077,
10.36973,
6.24935
],
[
1.75876,
14.73975,
5.93795
],
[
1.86922,
19.41708,
5.98739
],
[
5.14957,
0.36278,
6.39285
],
[
5.0071,
5.16887,
6... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_1767"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1003062989209269286675237 | 10030629892092692866752374384507898447364766742317358229436659734321980490216497492942448747064024795281252752988898056544312926440977239266175984841787033 | 2025-04-17T17:56:16 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.952664 | [
[
-0.111503,
0.229933,
0.06716
],
[
0.74866,
-1.165686,
-0.090665
],
[
0.602671,
-0.361358,
0.445646
],
[
0.441026,
0.599721,
1.088558
],
[
-0.232222,
-0.331486,
0.383868
],
[
-0.210982,
-0.061298,
-0.410899
],
[
0.2... | [] | null | null | null | null | null | null | 1.662282 | 0.840515 | null | CO_9388093240005113191619596 | 9388093240005113191619596360153669832316489589372081984328048560480651909306638600385392552366838663370801003031707699450702826716777473538859294063517563 | 647507101567405911576768640818200918602053071096919658142849372244905932929364876185345281846171558781004597319982446423184232065416757536436211337809916 | [
[
23.146271,
0.000001,
-0.000015
],
[
0,
22.946825,
0.000014
],
[
0,
0,
22.130803
]
] | [
[
1.65338,
0.23101,
6.28072
],
[
1.61972,
5.02822,
6.28706
],
[
1.6877,
9.51817,
6.0406
],
[
1.6142,
14.15751,
6.29618
],
[
1.60225,
18.65827,
6.28537
],
[
4.91992,
0.23121,
6.28383
],
[
4.95229,
4.7695,
6.14... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_3866"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1003214075564827254292906 | 10032140755648272542929067003803123342505041429504563313994243638428653568987686784802372567220678011147962912648070840751953500875106805396578585596267319 | 2025-04-16T20:03:00 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -737.541086 | [
[
0.693996,
-0.508597,
-0.083639
],
[
-0.069391,
0.883663,
0.225282
],
[
1.010773,
0.50834,
-0.17542
],
[
0.417825,
0.619705,
-0.549875
],
[
0.554253,
-0.154769,
0.416971
],
[
0.092724,
0.211847,
-0.419342
],
[
-0.45... | [] | null | null | null | null | null | null | 1.731235 | 0.709026 | null | CO_1179045107369817517556795 | 11790451073698175175567951870599696069064965022082038556066814192652120386427146384243357208537475249081993585828017735703120557365794932093495788298237581 | 1357851415843207348068493758661471615523337179736729965489776780329573506035113135764572601829999677716663661230603100389949374900203359647815647820185085 | [
[
23.16249,
-0.000004,
0.000027
],
[
0,
22.688096,
0.000003
],
[
0,
0,
22.130811
]
] | [
[
1.65454,
0.22841,
6.28072
],
[
1.69781,
4.47994,
6.36444
],
[
1.6236,
9.40148,
6.42733
],
[
1.62941,
13.86193,
6.25266
],
[
1.6102,
18.35283,
6.17753
],
[
5.07253,
0.20314,
6.37041
],
[
5.06019,
4.72317,
6.... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_4065"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1000317055253556692651302 | 10003170552535566926513021396425890936066409276724210619987742048032194896680957922504463906471914999665786198929255162846969830174067482822615339711748106 | 2025-04-16T21:43:16 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -727.142179 | [
[
0.947665,
0.263462,
-0.114
],
[
0.093368,
-0.281646,
-0.81523
],
[
-0.47675,
0.570352,
1.223469
],
[
0.140503,
-0.904609,
0.143461
],
[
0.051182,
-0.468489,
-0.040693
],
[
-1.842705,
-0.849011,
-0.516395
],
[
0.392... | [] | null | null | null | null | null | null | 3.028286 | 0.942647 | null | CO_4219829642581562101974054 | 4219829642581562101974054163812073793635624688056129298652201644526722761239816306727242494630273350750656596918548233315648509259317703860400715847534836 | 1196192531675886701950827516282665732667080688975391653092344180961764425910994671239436992592734810655942690453574630735413973193176131826587137357043348 | [
[
23.376617,
-0.000028,
0.000033
],
[
-0.000006,
22.960319,
-0.000008
],
[
0.000007,
0.000013,
22.13081
]
] | [
[
18.56239,
3.22423,
10.63097
],
[
18.69483,
7.7584,
11.7584
],
[
18.68587,
12.59193,
11.84988
],
[
18.62277,
17.33847,
11.53581
],
[
16.90257,
0.51071,
10.44902
],
[
21.92894,
3.20271,
10.82274
],
[
22.01303,
7.... | [
true,
true,
true
] | P138 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 138 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_3"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1000369379708510655567172 | 10003693797085106555671726383490680921400705599346199409350035214836272217774149329398963337998991890168890008673490948578601417653548743803324799821110966 | 2025-04-16T20:15:40 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -730.922456 | [
[
-1.034786,
0.028157,
-0.258723
],
[
-0.901845,
-0.099428,
0.558975
],
[
0.842882,
-0.275334,
-0.843253
],
[
-0.52929,
-0.419131,
0.549478
],
[
0.132951,
0.377764,
-0.806996
],
[
-1.595357,
-0.907505,
-0.538688
],
[
... | [] | null | null | null | null | null | null | 2.110052 | 0.854296 | null | CO_8972648110459417261435196 | 8972648110459417261435196746585598902168997949871767173061414287430197361351351043077279322670302949861379533407101191884693704005483015062026310406337184 | 2466284162991575937248550396281440033192860367933206056825080008003334878809930870084983322874470610900861349400581616281648010263118694672746811542183283 | [
[
22.990958,
0.284505,
0.27664
],
[
0,
22.645163,
0.217664
],
[
0,
0,
21.436473
]
] | [
[
3.40184,
2.40767,
4.04205
],
[
1.76076,
4.83218,
5.98822
],
[
1.48769,
9.29248,
6.08217
],
[
9.87999,
2.64538,
3.9694
],
[
4.83762,
4.94114,
6.11462
],
[
5.0023,
9.20001,
5.55907
],
[
6.48288,
2.62886,
3.82... | [
true,
true,
true
] | P138 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 138 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_4579"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_1000659671662896069053950 | 10006596716628960690539508552085736111940951022098460317298205267907486279822601274230597360429436920643960889046076051603157685332078653172400943693021653 | 2025-04-16T16:48:30 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.71505 | [
[
-0.033237,
0.766537,
0.515225
],
[
0.231016,
-0.162793,
-0.613504
],
[
-0.454658,
0.144355,
0.681098
],
[
0.971854,
0.367082,
-0.177907
],
[
0.274451,
-0.586642,
-0.192421
],
[
0.093445,
0.126388,
0.231753
],
[
-0.... | [] | null | null | null | null | null | null | 2.681351 | 0.841493 | null | CO_9660045439885515504596676 | 9660045439885515504596676341644908407754628394780042769459028616677481912459836433281746199648304617734374203937633329114289817847308040883903263474327942 | 4431130104229745091823989019213888017344065739060465047501965763601149829656091229719255215690242527134334188056556873531978522020859440263379971077064808 | [
[
22.969369,
-0.07107,
-0.442379
],
[
0,
22.86565,
0.616001
],
[
0,
0,
22.130811
]
] | [
[
1.60935,
0.22481,
6.2461
],
[
1.56234,
4.93829,
6.61002
],
[
1.76799,
9.58888,
6.79477
],
[
1.70823,
14.05773,
6.83856
],
[
1.77141,
18.76637,
6.80146
],
[
4.95898,
0.19906,
6.07003
],
[
4.8865,
4.9013,
6.2... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_692"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_4916133406742325882825749 | 491613340674232588282574956901166163147749547762558362575340926757429092060002937113225787638973313402176015144697329817559723519367762117337431618932675 | 2025-04-16T18:29:07 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -736.77048 | [
[
0.425756,
1.29467,
-0.629045
],
[
0.163144,
0.901838,
-1.039704
],
[
-0.092668,
-0.124013,
0.386866
],
[
1.595471,
0.304762,
0.130246
],
[
-0.590511,
-0.195017,
-0.381439
],
[
0.186891,
0.697142,
0.63543
],
[
0.454... | [] | null | null | null | null | null | null | 2.088698 | 0.878515 | null | CO_1118147870755402084355022 | 11181478707554020843550229300728993980147936044855169736183806934652608879591614525409287855737579412520763149127441969267894826321698249308735113025894696 | 11445562949359858626935990115460909941575593216340850963084605704659508521266140765314328445887471000155068497072590131264733378245573683473741760692321833 | [
[
22.87139471057,
0,
0
],
[
0,
22.854132099199997,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.82182,
22.6059,
6.38533
],
[
1.71763,
4.52537,
6.6317
],
[
1.81284,
9.07483,
6.43326
],
[
1.6846,
13.6535,
6.07557
],
[
1.76675,
18.34549,
6.02831
],
[
5.10263,
22.73526,
6.20122
],
[
4.95901,
4.68396,
6.... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2111"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
PO_4923227955518124696088603 | 492322795551812469608860362774073023689570441329429916888637817667216399324410806143772374576643193620942379955925869737444874964000790853809066244325228 | 2025-04-16T20:48:59 | DS_k059wtxqsksu_0 | 1 | VASP | DFT-PBE | -733.415792 | [
[
-0.291317,
-0.713407,
-0.127896
],
[
0.463716,
0.11486,
-0.46594
],
[
-0.501674,
-0.750749,
-0.731648
],
[
-0.914423,
0.688447,
0.562021
],
[
-0.192539,
0.793089,
-0.198553
],
[
0.971355,
0.325673,
-0.221367
],
[
-... | [] | null | null | null | null | null | null | 1.934062 | 0.938595 | null | CO_1256797991501722099547768 | 1256797991501722099547768416700376975373814021043252877969238935737128867977420300294237428912997298707236013893660316224079578493429586375621998009607789 | 12141367247015552811155708597076611381383273941859934124824935464863731009500529630155217104061047878488642223287746279531231643892542674763314387449142766 | [
[
22.409346332570003,
0,
0
],
[
0,
22.3924324609,
0
],
[
0,
0,
22.1308059692
]
] | [
[
1.64517,
0.4188,
6.37322
],
[
1.79876,
4.71633,
6.06427
],
[
1.86582,
9.20276,
6.19414
],
[
1.75448,
13.32664,
6.20625
],
[
1.67975,
18.02292,
6.22437
],
[
4.70906,
0.21894,
6.24807
],
[
5.06042,
4.46313,
6... | [
true,
true,
true
] | P139 | P | A | [
"P"
] | [
1
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 139 | 1 | 0 | [
0,
0,
0
] | [
"phosphorene_dataset_2347"
] | null | data/MD/4701/MD_9684273501371961168594701.json | null | null | null | {"input": {"EDIFFG": {"value": 0.01, "unit": "eV/A"}, "ENCUT": {"value": 600, "unit": "eV"}, "KPOINTS": "3x3x3", "kpoints-scheme": "gamma-centered"}, "hash": "9684273501371961168594701658873078804830355239506162968736149328747315478969067672224662649906457857472737591125290215910014553908380881816420111183855748", "id": "MD_9684273501371961168594701"} |
End of preview. Expand in Data Studio
Cite this dataset
Kývala, L., Angeletti, A., Franchini, C., and Dellago, C. defected phosphorene ACS 2023. ColabFit, 2023. https://doi.org/10.60732/87b2341a
Cite this dataset
Kývala, L., Angeletti, A., Franchini, C., and Dellago, C. defected phosphorene ACS 2023. ColabFit, 2023. https://doi.org/10.60732/87b2341aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_k059wtxqsksu_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
defected phosphorene ACS 2023
Description
This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (ANN) for use with a high-dimensional neural network potentials molecular dynamics (HDNNP-MD) simulation. The publication investigates the mechanism and rates of the processes of defect diffusion, as well as monovacancy-to-divacancy defect coalescence.
Dataset authors
Lukáš Kývala, Andrea Angeletti, Cesare Franchini, Christoph Dellago
Publication
https://doi.org/10.1021/acs.jpcc.3c05713
Original data link
https://doi.org/10.5281/zenodo.8421094
License
CC-BY-4.0
Number of unique molecular configurations
5085
Number of atoms
722033
Elements included
P
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 6