chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.064795970916748,
0.007036999799311161,
8.137081146240234
],
[
0.0018899999558925629,
1.446328043937683,
2.026063919067383
],
[
2.6162469387054443,
0.004007000010460615,
0.0021780000533908606
],
[
2.507169008255005,
1.448498010635376,
2.032371997833252
],
[
3.7562379837036133,
2.165666103363037,
8.13886833190918
],
[
-1.2534619569778442,
3.616468906402588,
2.0417640209198
],
[
1.2498060464859009,
2.1777219772338867,
0.00003300000025774352
],
[
1.2490439414978027,
3.6145288944244385,
2.0386500358581543
],
[
2.50557804107666,
4.3420891761779785,
4.069591999053955
],
[
-0.0009899999713525176,
1.4436320066452026,
6.1129279136657715
],
[
-0.0008909999742172658,
4.341096878051758,
4.070666790008545
],
[
2.509200096130371,
1.4480780363082886,
6.107901096343994
],
[
-1.2523709535598755,
2.170003890991211,
4.068751811981201
],
[
-1.2534749507904053,
3.6139910221099854,
6.095973968505859
],
[
1.2544770240783691,
2.171041965484619,
4.070042133331299
],
[
1.2492790222167969,
3.618978977203369,
6.103312969207764
],
[
1.4809659719467163,
0.005181000102311373,
8.134820938110352
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8196136536495428645076306166975048121389615071625979343403631764722421498753656947175622181137697079573860882340644484212747856327973807715381884694120647 | 1 | VASP | DFT-PBE | null | [
[
21.566509246826172,
1.3587578535079956,
0.05481382831931114
],
[
0.010148730129003525,
-0.29200509190559387,
-0.1464051902294159
],
[
5.9140238761901855,
0.1153881773352623,
0.13799050450325012
],
[
0.04619526118040085,
0.3485785126686096,
0.6816357970237732
],
[
-0.9056262969970703,
0.5341195464134216,
0.00893322005867958
],
[
-0.8785722851753235,
-0.8035555481910706,
2.592495918273926
],
[
-0.701961874961853,
0.330518901348114,
-0.0011538800317794085
],
[
0.27264371514320374,
-0.8878399133682251,
2.627626657485962
],
[
0.04061087965965271,
-0.17393097281455994,
0.00027297998894937336
],
[
0.054446540772914886,
-0.2616164982318878,
0.14285460114479065
],
[
-0.06027929112315178,
-0.1964516043663025,
-0.007124199997633696
],
[
0.0101687703281641,
0.36130139231681824,
-0.6964224576950073
],
[
0.010051170364022255,
-0.0007781599997542799,
0.0005978799890726805
],
[
-0.8747961521148682,
-0.8080764412879944,
-2.6238160133361816
],
[
-0.006606960203498602,
-0.039130039513111115,
0.008456960320472717
],
[
0.25617891550064087,
-0.9613677263259888,
-2.7189149856567383
],
[
-24.755828857421875,
1.3763489723205566,
-0.06197509169578552
]
]
| null | [
[
57.72377014160156,
1.5328350067138672,
0.09328600019216537
],
[
1.5328350067138672,
22.679903030395508,
0.0750269964337349
],
[
0.09328600019216537,
0.0750269964337349,
15.028962135314941
]
]
| true | null | null | -95.207939 | null | 4.010607 | 24.794137 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:16:01 | 2519636403490246535817715293693175843553323298532872577817696476847583244910097573440729370295177963850467225740152247232551680412269709523984092902727569 | PO_2519636403490246535817715 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdionB_6"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 2795604494312898800692192904279965659800206258332368485021437214721848214328999052883558894894104498899155876101144317818682522077788484709157566948782925 | CO_2795604494312898800692192 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
9.15473461151123,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
]
| [
[
8.441057205200195,
6.645479202270508,
0.3089880049228668
],
[
0.675383985042572,
6.7720417976379395,
3.2328529357910156
],
[
8.040499687194824,
4.5314202308654785,
0.03397500142455101
],
[
0.02057800069451332,
3.435605049133301,
4.0012922286987305
],
[
3.9761760234832764,
6.862786769866943,
7.005951881408691
],
[
3.449713945388794,
0.16351699829101562,
3.5615339279174805
],
[
3.9400908946990967,
3.6263720989227295,
6.9918999671936035
],
[
3.420844078063965,
3.081005096435547,
3.243720054626465
],
[
8.299983024597168,
1.4868520498275757,
1.9868940114974976
],
[
8.231596946716309,
0.612542986869812,
4.612914085388184
],
[
8.687838554382324,
5.285623073577881,
2.274224042892456
],
[
0.38225701451301575,
5.439105033874512,
5.507505893707275
],
[
3.2811760902404785,
2.017241954803467,
1.427109956741333
],
[
3.711724042892456,
1.8156709671020508,
5.6431732177734375
],
[
3.9142749309539795,
5.070475101470947,
1.848101019859314
],
[
3.5291380882263184,
5.541848182678223,
5.139701843261719
],
[
1.8083410263061523,
0.2956790030002594,
1.185891032218933
],
[
1.8564519882202148,
0.6901280283927917,
5.711297988891602
],
[
1.0660580396652222,
3.3935511112213135,
1.8947540521621704
],
[
1.8784940242767334,
3.5325119495391846,
5.201241970062256
],
[
5.807984828948975,
0.1907850056886673,
1.713081955909729
],
[
5.862696170806885,
6.969964981079102,
5.224055767059326
],
[
5.689894199371338,
3.354559898376465,
1.934926986694336
],
[
5.235142230987549,
3.736917018890381,
4.977148056030273
],
[
0.3924880027770996,
2.0480051040649414,
6.928833961486816
],
[
1.5944509506225586,
1.8302489519119263,
3.353353977203369
],
[
1.8280420303344727,
4.71932315826416,
0.1527010053396225
],
[
2.190617084503174,
5.169633865356445,
3.3557279109954834
],
[
5.873995780944824,
1.8134499788284302,
6.87349796295166
],
[
5.491896152496338,
1.8376779556274414,
3.8401389122009277
],
[
5.959442138671875,
5.051304817199707,
0.11495199799537659
],
[
5.740595817565918,
5.652338027954102,
3.392224073410034
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7067459938513411866568137338949148491416729900818282459282090683837312345897221316849979848325743343118450407799688607181510581833338252159467039614249971 | 1 | VASP | DFT-PBE | null | [
[
-0.008002829737961292,
1.8376089334487915,
-0.2176646739244461
],
[
0.22428525984287262,
1.2279540300369263,
0.8319451212882996
],
[
1.0568243265151978,
-2.1180505752563477,
0.025850510224699974
],
[
-1.2188340425491333,
0.04449063912034035,
0.02406463958323002
],
[
0.08214844763278961,
0.035569820553064346,
0.6482861042022705
],
[
0.5221171379089355,
0.7159769535064697,
-0.72220778465271
],
[
0.4030831456184387,
1.0267003774642944,
-0.17371614277362823
],
[
1.5088927745819092,
1.2442593574523926,
1.7819863557815552
],
[
0.14375512301921844,
-0.15751461684703827,
0.16972999274730682
],
[
-0.22699585556983948,
0.4310610890388489,
0.5690537691116333
],
[
-1.0526710748672485,
-1.1093140840530396,
-0.38347822427749634
],
[
0.05922288820147514,
0.542630136013031,
-0.953697919845581
],
[
0.4917813539505005,
-1.21038818359375,
-1.5261921882629395
],
[
1.1245769262313843,
-0.09255930036306381,
-0.9191718101501465
],
[
0.43659454584121704,
0.7290343642234802,
-0.06624945998191833
],
[
0.7407247424125671,
-0.7418172955513,
0.793386697769165
],
[
-0.4808417856693268,
-0.4373778998851776,
0.013378459960222244
],
[
-1.2568851709365845,
-1.1046881675720215,
-0.23094825446605682
],
[
-0.4329792261123657,
0.21293388307094574,
-1.0173760652542114
],
[
1.0018048286437988,
-0.5712138414382935,
0.4167987108230591
],
[
-0.0025852699764072895,
0.4084284007549286,
-0.36909234523773193
],
[
-0.15900902450084686,
0.026089070364832878,
0.7330074906349182
],
[
-0.21527685225009918,
-0.16590186953544617,
-0.04185518994927406
],
[
0.19081348180770874,
0.9181454181671143,
0.13617168366909027
],
[
-0.12702086567878723,
0.24334532022476196,
0.05319533869624138
],
[
-0.6596571803092957,
-1.235033631324768,
0.8053773045539856
],
[
-0.010943899862468243,
0.9517956376075745,
0.6059852242469788
],
[
-0.9942994713783264,
-0.740260124206543,
-0.350045382976532
],
[
-0.17542995512485504,
0.1818424016237259,
0.04948747158050537
],
[
0.4300801157951355,
-1.112645149230957,
-0.43211573362350464
],
[
-1.2341084480285645,
0.5639899969100952,
0.13617105782032013
],
[
-0.16318388283252716,
-0.5462987422943115,
-0.391656756401062
]
]
| null | [
[
-43.31401443481445,
1.4833149909973145,
-1.5118279457092285
],
[
1.4833149909973145,
-30.314693450927734,
2.7643918991088867
],
[
-1.5118279457092285,
2.7643918991088867,
-34.34300994873047
]
]
| true | null | null | -204.661972 | null | 1.154199 | 2.64583 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:41:24 | 1632125009913784532727091661726209766896883625477744302409400751182190176086823577389772240617219097814404672421333748834949966666564404051373250570880162 | PO_1632125009913784532727091 | {"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"} | MD_4769414187976683966140502 | null | [
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_0_13"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 8294951559554348493646599941102738490990208216929394956468357391534497652550551079652306978227369729564477011876642496963325908069721693523596008071908701 | CO_8294951559554348493646599 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.004023999907076359,
1.4938770532608032,
2.0084619522094727
],
[
2.7470219135284424,
0.19358399510383606,
0.03141000121831894
],
[
2.421858072280884,
1.5409270524978638,
2.1073379516601562
],
[
3.7122159004211426,
1.9475200176239014,
0.05001400038599968
],
[
-1.2323750257492065,
3.562087059020996,
2.231415033340454
],
[
1.2925209999084473,
2.2327680587768555,
8.1069917678833
],
[
1.279026985168457,
3.6544458866119385,
2.095963954925537
],
[
2.4153409004211426,
4.295231819152832,
4.103544235229492
],
[
-0.05828600004315376,
1.4315409660339355,
6.076047897338867
],
[
-0.04823499917984009,
4.1925787925720215,
4.0830512046813965
],
[
2.478008985519409,
1.4067260026931763,
6.121957778930664
],
[
-1.1952929496765137,
2.1842141151428223,
4.065380096435547
],
[
-1.223742961883545,
3.544708013534546,
5.9184980392456055
],
[
1.2990989685058594,
2.126734972000122,
4.075169086456299
],
[
1.3007060289382935,
3.539700984954834,
6.016349792480469
],
[
-1.7097090482711792,
4.071044921875,
0.11751600354909897
],
[
4.593915939331055,
0.18298299610614777,
7.902892112731934
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12417289719099470262413083699749218250174294545354343163562048847901432189860628156759232991531098813763262462206019468151411458459554647187997199379640852 | 1 | VASP | DFT-PBE | null | [
[
0.04784784093499184,
-0.38035210967063904,
0.6023732423782349
],
[
-5.575743675231934,
-3.2176716327667236,
0.9433877468109131
],
[
0.5218855738639832,
-0.8455032110214233,
-0.11835858225822449
],
[
0.6669800877571106,
6.037430286407471,
0.4458022713661194
],
[
0.0873648077249527,
0.2578510642051697,
-0.45531022548675537
],
[
-0.5231801271438599,
0.03140442073345184,
0.07773330062627792
],
[
-0.2584454119205475,
0.1614462435245514,
-0.032467011362314224
],
[
0.552809476852417,
0.512387752532959,
-0.4515756070613861
],
[
0.6647502183914185,
0.5702940821647644,
-1.0113070011138916
],
[
0.9267837405204773,
1.6957601308822632,
-0.12323059141635895
],
[
-0.03773698955774307,
-0.09323456138372421,
-0.6433970928192139
],
[
-0.814225435256958,
-1.654453992843628,
0.0321824885904789
],
[
-0.04681617021560669,
0.17823156714439392,
1.2502169609069824
],
[
-0.3553491532802582,
-0.4045170843601227,
0.027206450700759888
],
[
-0.7969179749488831,
-0.1908273994922638,
-0.24443559348583221
],
[
18.78663444519043,
-6.768199443817139,
5.955755710601807
],
[
-13.846674919128418,
4.108971118927002,
-6.255496501922607
]
]
| null | [
[
52.914615631103516,
-8.861473083496094,
6.3529229164123535
],
[
-8.861473083496094,
24.130001068115234,
-2.757277011871338
],
[
6.3529229164123535,
-2.757277011871338,
15.753124237060547
]
]
| true | null | null | -104.86721 | null | 3.62132 | 20.837879 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:50 | 716363413307041304572826706997934881576469884650093919788498307468776408154841412008603682591712214409684193986686442762006933366449507910241834376331876 | PO_7163634133070413045728267 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbB_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9002429759254773446714608522194588247518957456562081780500960357855072025420079605892915619215634094465891698674618961158163076280988277497775772825848687 | CO_9002429759254773446714608 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
]
| [
[
5.703678131103516,
7.353210926055908,
5.407577991485596
],
[
0.5927450060844421,
5.334514141082764,
3.09748911857605
],
[
5.242358207702637,
5.178606986999512,
0.20349900424480438
],
[
0.14089900255203247,
3.244457960128784,
2.9807229042053223
],
[
3.0698390007019043,
5.304565906524658,
5.712019920349121
],
[
2.9084808826446533,
6.11067008972168,
2.7016990184783936
],
[
3.1741058826446533,
3.1787469387054443,
5.679781913757324
],
[
2.2878940105438232,
2.4432249069213867,
3.1172099113464355
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9664433577070064912841450725669881977302253327199735627641101173418764655879965246251216215930526021740805033957168553265223544490047654313631563343964335 | 1 | VASP | DFT-PBE | null | [
[
-0.23763640224933624,
-0.40316149592399597,
-0.2996055483818054
],
[
0.7053943872451782,
0.5693106055259705,
0.2991448640823364
],
[
0.38602307438850403,
0.24763360619544983,
0.19872550666332245
],
[
-0.39918142557144165,
-0.3593520224094391,
0.06437124311923981
],
[
-0.6734083294868469,
0.8118011355400085,
-0.19344192743301392
],
[
-0.13955822587013245,
-0.40354225039482117,
-0.1071542426943779
],
[
0.3411957621574402,
-0.7464832067489624,
-0.3171670436859131
],
[
0.016899259760975838,
0.28432080149650574,
0.3551398813724518
]
]
| null | [
[
-15.478124618530273,
-0.15876099467277527,
0.0938979983329773
],
[
-0.15876099467277527,
-13.491151809692383,
-0.9236829876899719
],
[
0.0938979983329773,
-0.9236829876899719,
-20.048368453979492
]
]
| true | null | null | -41.074848 | null | 0.674843 | 1.072343 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:30:47 | 12485622447891752499264255713426864101131505208577605572520007048515533409942044041668581985103743718712527565663681579629731106348050356470549089409831807 | PO_1248562244789175249926425 | {"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"} | MD_6642807180879329290153248 | null | [
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_6_12"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 8161940174723040512191745784253007846180109551251045158397625373494276626140271519347985953553156441207747987536446610980099200896832593439830012814688168 | CO_8161940174723040512191745 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.9991607666015625,
0.024599000811576843,
8.127875328063965
],
[
0.02353999949991703,
1.4342830181121826,
2.036853075027466
],
[
2.514012098312378,
0.06469099968671799,
0.01641100086271763
],
[
2.50227689743042,
1.4650219678878784,
2.047914981842041
],
[
3.754020929336548,
2.1161038875579834,
8.134195327758789
],
[
-1.2372230291366577,
3.641279935836792,
2.035612106323242
],
[
1.2639490365982056,
2.1806020736694336,
0.003955999854952097
],
[
1.2257970571517944,
3.6034750938415527,
2.04773211479187
],
[
2.4853649139404297,
4.337741851806641,
4.06759786605835
],
[
-0.017751000821590424,
1.396934986114502,
6.1088762283325195
],
[
-0.0064050001092255116,
4.332540988922119,
4.08277702331543
],
[
2.5286989212036133,
1.462730050086975,
6.102773189544678
],
[
-1.2421120405197144,
2.154923915863037,
4.05617094039917
],
[
-1.243016004562378,
3.6123249530792236,
6.094583988189697
],
[
1.2716560363769531,
2.1595299243927,
4.065934181213379
],
[
1.235360026359558,
3.6576321125030518,
6.128742218017578
],
[
-0.836230993270874,
3.4967548847198486,
8.092995643615723
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11361270978657749897541218027887095451226253117729440147925130613878383184254953083553913685003168234498198489110862012899466980286179958137196310677764728 | 1 | VASP | DFT-PBE | null | [
[
-7.119717121124268,
3.0969624519348145,
0.29457902908325195
],
[
-0.22927546501159668,
0.019050849601626396,
0.024096770212054253
],
[
17.03803062438965,
18.24332618713379,
0.9040317535400391
],
[
0.06325619667768478,
0.08444132655858994,
0.35675373673439026
],
[
-6.709574222564697,
-21.3779239654541,
0.634313702583313
],
[
-1.2494142055511475,
0.06990501284599304,
4.516592025756836
],
[
1.301377534866333,
-0.8205438256263733,
-0.03842097148299217
],
[
0.30812588334083557,
0.2073410600423813,
0.10926622152328491
],
[
0.11075084656476974,
-0.08406157791614532,
-0.021466730162501335
],
[
0.38738691806793213,
0.4842553734779358,
-0.19048577547073364
],
[
-0.0850924700498581,
0.13152259588241577,
-0.06836964935064316
],
[
-0.4116531014442444,
0.08803913742303848,
-0.36171990633010864
],
[
-0.0889904722571373,
0.13036198914051056,
0.06481275707483292
],
[
-1.3676732778549194,
0.3408617377281189,
-5.64584493637085
],
[
-0.12580755352973938,
0.036363210529088974,
0.1773308664560318
],
[
0.14279018342494965,
-0.5046244263648987,
-0.3846440315246582
],
[
-1.9652436971664429,
-0.14587874710559845,
-0.37053483724594116
]
]
| null | [
[
33.17938995361328,
17.842365264892578,
1.005558967590332
],
[
17.842365264892578,
52.018882751464844,
0.42740198969841003
],
[
1.005558967590332,
0.42740198969841003,
15.533000946044922
]
]
| true | null | null | -97.486549 | null | 4.280041 | 24.978605 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:06 | 4784567086695762144299439612725493595090588992292483025620215737753508617791358545373253168164996999393756755700401685266709109583425309246713136385162412 | PO_4784567086695762144299439 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_interOh_8"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 1132611020499689124400237103057301564656869065478980444141014973340991052464016396089903544705665654565652603426472149960366757978985198744203496351943584 | CO_1132611020499689124400237 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
1.2994450330734253
],
[
2.500783920288086,
4.331483840942383,
-1.2994450330734253
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.4049839973449707,
-0.5967649817466736,
3.1252810955047607
],
[
1.411473035812378,
-0.6075090169906616,
7.166869163513184
],
[
2.4904420375823975,
1.486732006072998,
2.9940850734710693
],
[
2.498823881149292,
1.4816009998321533,
7.0267839431762695
],
[
2.5013790130615234,
-2.6864850521087646,
3.283781051635742
],
[
2.5108869075775146,
-2.6803300380706787,
7.310135841369629
],
[
3.5996739864349365,
-0.5954099893569946,
3.136120080947876
],
[
3.593169927597046,
-0.6104900240898132,
7.167468070983887
],
[
1.40003502368927,
0.5976750254631042,
0.8956639766693115
],
[
1.395684003829956,
0.5816450119018555,
4.933602809906006
],
[
2.49920392036438,
2.679676055908203,
0.757191002368927
],
[
2.5032920837402344,
2.6954140663146973,
4.782288074493408
],
[
2.5057990550994873,
-1.482403039932251,
1.0406099557876587
],
[
2.5077219009399414,
-1.4791070222854614,
5.074344158172607
],
[
3.601418972015381,
0.5972210168838501,
0.8977069854736328
],
[
3.5885660648345947,
0.6185359954833984,
4.941364765167236
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 817862385582437037881312630785997785218906496097056874051906837386779715195645622607992294886213184327646767382440745431567664424469365206166072791492697 | 1 | VASP | DFT-PBE | null | [
[
-0.6890445947647095,
0.706572413444519,
0.08430863171815872
],
[
-0.8208931684494019,
0.7720361948013306,
0.10285340994596481
],
[
0.028210720047354698,
0.7589477896690369,
-2.0462896823883057
],
[
0.012289689853787422,
0.7888062000274658,
-2.023487091064453
],
[
-0.007022509817034006,
0.4509611129760742,
2.088017225265503
],
[
-0.005564429797232151,
0.3331264853477478,
2.141000986099243
],
[
0.729021430015564,
0.7867240905761719,
0.1672762632369995
],
[
0.8322634100914001,
0.8591466546058655,
0.11451713740825653
],
[
-0.6921099424362183,
-0.7348917722702026,
-0.08903645724058151
],
[
-0.6876463890075684,
-0.6407771706581116,
-0.12162171304225922
],
[
-0.007097050081938505,
-0.4334389567375183,
-2.08205246925354
],
[
-0.07565215229988098,
-0.4811617136001587,
-2.1422698497772217
],
[
-0.011983799748122692,
-0.8288657665252686,
2.100478410720825
],
[
0.01321807038038969,
-0.8080277442932129,
1.982762336730957
],
[
0.6660321950912476,
-0.7073841691017151,
-0.07699234783649445
],
[
0.715938150882721,
-0.821519672870636,
-0.19915199279785156
]
]
| null | [
[
29.098417282104492,
-0.10753799974918365,
0.04289599880576134
],
[
-0.10753799974918365,
25.25577735900879,
27.864078521728516
],
[
0.04289599880576134,
27.864078521728516,
32.51322937011719
]
]
| true | null | null | -102.849525 | null | 1.614575 | 2.258135 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:11:02 | 7666649202883948683259515568373698140687387426995316219060160752414492056266886719251866136356579298167921692395981520857574825034141253268304632518794721 | PO_7666649202883948683259515 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_9_17"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 8793148709366284498197292135622138342614762931159821481023294576632103507586655592653425318492266480146469961998048744566088647776055084384161072599810900 | CO_8793148709366284498197292 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
3.242465019226074,
-4.320087909698486,
0
],
[
3.242465019226074,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
6.165687084197998,
0.17684799432754517,
3.974503993988037
],
[
6.240801811218262,
-0.12709900736808777,
12.30471134185791
],
[
3.867506980895996,
-1.5147989988327026,
3.8871850967407227
],
[
4.086300849914551,
-1.5186079740524292,
12.02796745300293
],
[
4.586430072784424,
1.9502919912338257,
4.250466823577881
],
[
4.841559886932373,
1.5645090341567993,
12.009330749511719
],
[
2.329453945159912,
0.4701460003852844,
4.046658039093018
],
[
2.671746015548706,
0.2619229853153229,
12.426580429077148
],
[
0.7806410193443298,
-0.8825290203094482,
5.899123191833496
],
[
2.012058973312378,
-1.2442100048065186,
14.127013206481934
],
[
2.627963066101074,
1.7696670293807983,
5.9045610427856445
],
[
2.049386978149414,
2.0720789432525635,
14.127391815185547
],
[
3.303524971008301,
-2.8628969192504883,
6.154314994812012
],
[
3.4414570331573486,
-3.0157179832458496,
13.804987907409668
],
[
4.686557769775391,
-0.33736199140548706,
6.365640163421631
],
[
4.2197771072387695,
0.19961899518966675,
14.44316577911377
],
[
5.899186134338379,
-0.650475025177002,
15.699249267578125
],
[
5.928834915161133,
0.2104090005159378,
8.147293090820312
],
[
3.574208974838257,
-1.9732639789581299,
15.828688621520996
],
[
4.566174030303955,
-1.8438390493392944,
8.250859260559082
],
[
3.4447340965270996,
1.4249670505523682,
0.22255900502204895
],
[
4.133575916290283,
1.904155969619751,
7.95564603805542
],
[
1.8814820051193237,
-0.3027220070362091,
0.18548299372196198
],
[
2.517659902572632,
-0.5073300004005432,
7.7456159591674805
],
[
3.6834590435028076,
-3.5878169536590576,
1.6302579641342163
],
[
1.4041800498962402,
0.6538220047950745,
10.567997932434082
],
[
3.214099884033203,
2.8008980751037598,
2.1188249588012695
],
[
3.200018882751465,
2.6669371128082275,
10.507980346679688
],
[
2.2161900997161865,
-1.403216004371643,
2.0867159366607666
],
[
2.709559917449951,
-1.367542028427124,
9.860564231872559
],
[
4.447089195251465,
0.2385919988155365,
2.2917490005493164
],
[
4.251491069793701,
0.45447298884391785,
9.896929740905762
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6759262356034859379008753211175122113991809143291924817684354399975564870521627449296885287222998503244417161162410011068906443188940180355135304205695073 | 1 | VASP | DFT-PBE | null | [
[
0.3295339047908783,
-0.014540060423314571,
0.2906527817249298
],
[
0.0964854508638382,
-1.9842020273208618,
-0.9957773089408875
],
[
0.2606249749660492,
-0.37298649549484253,
0.18928533792495728
],
[
0.5047899484634399,
-0.1973908394575119,
-0.15917807817459106
],
[
-0.015940120443701744,
-0.1824914664030075,
-0.48667946457862854
],
[
-0.4409928023815155,
0.8603670001029968,
0.16051264107227325
],
[
-0.16375073790550232,
-0.4006539583206177,
-0.5242939591407776
],
[
-0.42798009514808655,
0.5801441669464111,
-0.4924665093421936
],
[
0.8648043870925903,
1.4045424461364746,
0.8293511867523193
],
[
-0.9626714587211609,
0.36133578419685364,
-0.047058768570423126
],
[
-1.0024011135101318,
-0.8407250046730042,
0.6647403240203857
],
[
3.168323278427124,
0.5746639370918274,
0.0029604800511151552
],
[
0.0034632899332791567,
0.8074033260345459,
-0.16421779990196228
],
[
-1.7212960720062256,
-0.9919161796569824,
0.6999826431274414
],
[
-0.7376996874809265,
0.14680789411067963,
-1.0962398052215576
],
[
-0.547204315662384,
0.15157702565193176,
-0.7906169295310974
],
[
0.7257744669914246,
0.5477990508079529,
1.0446804761886597
],
[
1.0109754800796509,
0.001036879955790937,
0.863060474395752
],
[
0.4773252308368683,
0.08202680200338364,
1.2366684675216675
],
[
0.14831122756004333,
-0.40497151017189026,
0.22315047681331635
],
[
0.3016413450241089,
0.12562821805477142,
-0.4389641582965851
],
[
0.0722489133477211,
0.07982580363750458,
-0.04163423925638199
],
[
0.10589130967855453,
0.47395071387290955,
-1.1477530002593994
],
[
0.025222530588507652,
0.5867602229118347,
-0.47389036417007446
],
[
-0.23090845346450806,
0.7373555898666382,
0.9230484366416931
],
[
-0.3898286521434784,
0.1709425449371338,
-0.8506223559379578
],
[
-1.1448031663894653,
-0.4560544192790985,
0.3901829719543457
],
[
-0.24586769938468933,
-0.29823818802833557,
-0.7634761929512024
],
[
0.9456390142440796,
-0.5987563133239746,
0.30846482515335083
],
[
-0.5368807315826416,
-0.8606004118919373,
0.7165590524673462
],
[
-0.35031047463417053,
0.21957817673683167,
-0.350397527217865
],
[
-0.12257017940282822,
-0.30827683210372925,
0.2790885865688324
]
]
| null | [
[
-50.72336196899414,
0.8811020255088806,
6.682138919830322
],
[
0.8811020255088806,
-49.2335205078125,
5.394176959991455
],
[
6.682138919830322,
5.394176959991455,
-41.509857177734375
]
]
| true | null | null | -205.902298 | null | 1.076309 | 3.220019 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:26:37 | 2547889654016433106417051414084935240475962104757570546764290476029272471984525940592803669285171746098836938613823927145870789742996089230247261582883920 | PO_2547889654016433106417051 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_0_12"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5944569376957776595185888506750647698487449738736968667667213306783749813484915929667799275595395798759149812360426871551831645053603650847768850363114836 | CO_5944569376957776595185888 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
2.11263108253479
],
[
0,
0,
7.0421037673950195
]
]
| [
[
0.007023000158369541,
0.14370200037956238,
0.09629999846220016
],
[
7.033161163330078,
0.1378989964723587,
3.5947558879852295
],
[
0.02455100044608116,
3.5353429317474365,
7.062745094299316
],
[
7.0216779708862305,
3.600045919418335,
3.478097915649414
],
[
3.5288710594177246,
0.11047700047492981,
0.09927400201559067
],
[
3.5305778980255127,
0.0999080017209053,
3.5964419841766357
],
[
3.5073909759521484,
3.6151480674743652,
7.034347057342529
],
[
3.5437870025634766,
3.5168709754943848,
3.515363931655884
],
[
0.016983000561594963,
1.7271209955215454,
1.7570220232009888
],
[
0.011772999539971352,
1.682373046875,
5.275256156921387
],
[
0.014627000316977501,
5.123281002044678,
1.6305439472198486
],
[
6.984291076660156,
5.111062049865723,
5.232494831085205
],
[
3.561568021774292,
1.7265839576721191,
1.7790119647979736
],
[
3.529783010482788,
1.7191009521484375,
5.264567852020264
],
[
3.4960389137268066,
5.16092586517334,
1.7037279605865479
],
[
3.5449750423431396,
5.148795127868652,
5.182028770446777
],
[
1.7841650247573853,
0.10373000055551529,
1.8961620330810547
],
[
1.7381850481033325,
0.10681600123643875,
5.349876880645752
],
[
1.743888020515442,
3.5213329792022705,
1.750277042388916
],
[
1.7833620309829712,
3.5788700580596924,
5.270689010620117
],
[
5.246360778808594,
0.15215200185775757,
1.810459017753601
],
[
5.290741920471191,
0.1776760071516037,
5.3731489181518555
],
[
5.2764668464660645,
3.5534749031066895,
1.711920976638794
],
[
5.279853820800781,
3.5217669010162354,
5.284005165100098
],
[
1.7626980543136597,
1.7168209552764893,
7.0535149574279785
],
[
1.7688909769058228,
1.7983230352401733,
3.528151035308838
],
[
1.7535359859466553,
5.16836404800415,
6.963399887084961
],
[
1.7529139518737793,
5.210953235626221,
3.409698963165283
],
[
5.271267890930176,
1.7156740427017212,
7.070985794067383
],
[
5.273416042327881,
1.7305710315704346,
3.54231595993042
],
[
5.251928806304932,
5.115686893463135,
6.99141788482666
],
[
5.296803951263428,
5.174398899078369,
3.449867010116577
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4752876726073691799837825087779718323049504332935390991681369191067913983252484624007981736663914503763636098167133130323444423337957818972695524793724807 | 1 | VASP | DFT-PBE | null | [
[
0.00897787045687437,
0.20394714176654816,
0.11354021728038788
],
[
0.12311244010925293,
0.4077645540237427,
-0.11067173629999161
],
[
-0.16774317622184753,
-1.0872242450714111,
-0.8314693570137024
],
[
0.21864314377307892,
-1.0771831274032593,
-0.14929284155368805
],
[
-0.23111248016357422,
1.299957275390625,
0.1084589809179306
],
[
-0.10910522937774658,
1.3230130672454834,
0.4800718426704407
],
[
-0.12904435396194458,
-1.4459962844848633,
-0.4512575566768646
],
[
-0.12696482241153717,
-0.4164125323295593,
-0.4329337179660797
],
[
-0.13417589664459229,
0.7765831351280212,
0.5984676480293274
],
[
0.06384331732988358,
1.410294771194458,
0.582722008228302
],
[
-0.13145072758197784,
0.04882447049021721,
0.18801681697368622
],
[
0.38742828369140625,
-0.4013718366622925,
-0.15410439670085907
],
[
-0.5576629042625427,
1.0035370588302612,
0.32181820273399353
],
[
-0.29867449402809143,
0.8140183091163635,
0.6775611042976379
],
[
0.024778379127383232,
-1.2797685861587524,
-0.2607915699481964
],
[
-0.06537097692489624,
-1.1144590377807617,
-0.44414031505584717
],
[
-0.022937290370464325,
1.756867527961731,
0.4398362338542938
],
[
0.2702907621860504,
1.557987928390503,
0.4128451645374298
],
[
0.2855636179447174,
-0.6199651956558228,
-0.2653166949748993
],
[
-0.25789064168930054,
-0.8398581147193909,
-0.5291181802749634
],
[
0.43903642892837524,
0.770466685295105,
0.6777136921882629
],
[
-0.05784967169165611,
-0.2379433661699295,
0.03525890037417412
],
[
-0.021318849176168442,
-0.771012008190155,
0.18043090403079987
],
[
-0.08311308175325394,
-0.800920844078064,
-0.35894107818603516
],
[
0.20786917209625244,
0.7601706981658936,
0.36370202898979187
],
[
-0.03984123840928078,
0.32793477177619934,
0.39585351943969727
],
[
0.05387936905026436,
-1.3757171630859375,
-0.49162647128105164
],
[
-0.03181885927915573,
-1.8848425149917603,
-0.43491750955581665
],
[
0.08942197263240814,
1.1220980882644653,
0.14738845825195312
],
[
0.15372911095619202,
0.7834459543228149,
0.12637853622436523
],
[
0.28990858793258667,
0.13655582070350647,
-0.3574834167957306
],
[
-0.15124042332172394,
-1.151414155960083,
-0.5785790085792542
]
]
| null | [
[
9.367877960205078,
0.49172601103782654,
0.02621000073850155
],
[
0.49172601103782654,
40.46734619140625,
25.19481086730957
],
[
0.02621000073850155,
25.19481086730957,
14.039133071899414
]
]
| true | null | null | -217.065735 | null | 1.028284 | 1.934631 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:30:23 | 363778554989060661067652811978381148796159491237519901161790065256348232128481041550755322488481112179604952473934507198332680833220004506183726325000325 | PO_3637785549890606610676528 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_8_8"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 8468025897374709391506724228088992265405216340559245289340904169649319258385670920572616962569974573511011385008165855324506002414452271850532763409476008 | CO_8468025897374709391506724 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
3.2335729598999023,
-4.308241844177246,
0
],
[
3.2335729598999023,
4.308241844177246,
0
],
[
0,
0,
8.126580238342285
]
]
| [
[
1.2112120389938354,
-0.6111109852790833,
0.9459409713745117
],
[
1.355936050415039,
-0.8219090104103088,
5.085430145263672
],
[
2.290229082107544,
1.670954942703247,
1.1251840591430664
],
[
2.4466021060943604,
1.567973017692566,
5.161189079284668
],
[
2.5471251010894775,
-3.010653018951416,
0.9851369857788086
],
[
2.631561040878296,
-2.791393995285034,
5.015829086303711
],
[
3.8229639530181885,
-0.6447809934616089,
1.042490005493164
],
[
3.593106985092163,
-0.8171610236167908,
5.171371936798096
],
[
1.049530029296875,
0.6821780204772949,
2.9930388927459717
],
[
1.0736730098724365,
0.35771098732948303,
7.093853950500488
],
[
2.4395461082458496,
2.839337110519409,
3.1031620502471924
],
[
2.645324945449829,
3.031996011734009,
7.0568342208862305
],
[
2.5735108852386475,
-1.5761770009994507,
2.9061439037323
],
[
2.5904009342193604,
-1.5156840085983276,
7.101070880889893
],
[
3.892899990081787,
0.6379380226135254,
2.976823091506958
],
[
3.6342051029205322,
1.0007820129394531,
7.249175071716309
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2355722409943146918953023253488627841981552925057098556617162563204048249605679391816596647718488498703769079725803804573249508410302497578341564329955169 | 1 | VASP | DFT-PBE | null | [
[
-0.15605254471302032,
-0.9627434611320496,
0.9720163345336914
],
[
-1.8719635009765625,
0.34486305713653564,
-0.6588792204856873
],
[
-0.12125185877084732,
-0.3769058287143707,
-0.6204541325569153
],
[
-0.27740922570228577,
-0.42762407660484314,
-0.45887723565101624
],
[
0.1309889554977417,
-0.44181960821151733,
-0.0747203528881073
],
[
-0.0548219196498394,
-2.3651797771453857,
-0.094162717461586
],
[
0.23291610181331635,
-0.15388932824134827,
-0.40704280138015747
],
[
2.3050475120544434,
1.4679874181747437,
-0.5253334641456604
],
[
-0.010592199862003326,
0.12706367671489716,
0.38812676072120667
],
[
-0.04975321888923645,
1.7695062160491943,
-0.5661669969558716
],
[
0.032738879323005676,
0.7598641514778137,
0.27062633633613586
],
[
-0.8885095715522766,
0.6604884266853333,
0.20933620631694794
],
[
-0.07484550029039383,
0.18026280403137207,
0.18712714314460754
],
[
0.05623535066843033,
-0.26273736357688904,
1.0464627742767334
],
[
-0.10313934087753296,
0.46548211574554443,
0.3549191653728485
],
[
0.8501634001731873,
-0.7841750979423523,
-0.02385677956044674
]
]
| null | [
[
-31.223615646362305,
0.2293190062046051,
-0.7656469941139221
],
[
0.2293190062046051,
-24.5413818359375,
-0.22711600363254547
],
[
-0.7656469941139221,
-0.22711600363254547,
-19.85101318359375
]
]
| true | null | null | -103.603386 | null | 1.139197 | 2.782841 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:38:01 | 13043256781822868824647089140690524553629562617635473740544369899908929935886566790266978917192228034335762529922694271439967848557511468602318272256610470 | PO_1304325678182286882464708 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_0_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 12297041295627265692898806034380036376211175213035418373466948376484893011081505955678949912818016785744816009891740022518851377897596116973314872776845012 | CO_1229704129562726569289880 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
]
| [
[
5.5676188468933105,
7.397857189178467,
5.0332841873168945
],
[
1.1776130199432373,
5.278958797454834,
3.17991304397583
],
[
5.061809062957764,
5.689792156219482,
0.6062250137329102
],
[
5.596445083618164,
5.0027289390563965,
3.201874017715454
],
[
2.863821029663086,
5.246324062347412,
5.416587829589844
],
[
3.282634973526001,
6.224463939666748,
2.407093048095703
],
[
3.502626895904541,
2.978985071182251,
5.616331100463867
],
[
1.847432017326355,
2.0628890991210938,
3.438693046569824
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13223230938638208645620645628279684027941138278556713943938282255455171336838184332357217913545079778442625083899392980621406594939110022710017265438951715 | 1 | VASP | DFT-PBE | null | [
[
-0.11323370784521103,
0.11181043088436127,
-0.5082972049713135
],
[
0.32612109184265137,
-0.2357451319694519,
0.24314706027507782
],
[
-0.6596998572349548,
-0.30546537041664124,
0.406159907579422
],
[
-0.16951514780521393,
0.8644322752952576,
0.23272576928138733
],
[
0.2859072983264923,
0.048954229801893234,
-0.38902905583381653
],
[
0.16613543033599854,
-0.1745147407054901,
-0.09297879785299301
],
[
-0.006344710011035204,
-0.0007123000104911625,
-0.384658545255661
],
[
0.17043852806091309,
-0.3077155351638794,
0.492939293384552
]
]
| null | [
[
-18.39316177368164,
0.1031780019402504,
-0.9907979965209961
],
[
0.1031780019402504,
-18.964393615722656,
-0.9420080184936523
],
[
-0.9907979965209961,
-0.9420080184936523,
-18.47888946533203
]
]
| true | null | null | -42.180439 | null | 0.56006 | 0.91112 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:08:46 | 1546675022649309993989959837727628148910612466814337133516363517489240168234163699638186641834626887146860603098119383934454276702447533631384829603936777 | PO_1546675022649309993989959 | {"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"} | MD_1036163058585410650666857 | null | [
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_6_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 6966379051512328608219530294321862350000383199130796106080246913265416844666601178627606393922154263629911736476134772298406896825698063801742466019150598 | CO_6966379051512328608219530 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.321266174316406,
0.017542000859975815,
8.1387357711792
],
[
0.0004689999914262444,
1.4430240392684937,
2.0332930088043213
],
[
2.7175300121307373,
0.0008190000080503523,
0.0016580000519752502
],
[
2.508553981781006,
1.4518829584121704,
2.0419199466705322
],
[
3.7441999912261963,
2.1652519702911377,
0.0005869999877177179
],
[
-1.2644009590148926,
3.6052939891815186,
2.0781900882720947
],
[
1.2396960258483887,
2.1907520294189453,
0.00008499999967170879
],
[
1.2535970211029053,
3.607316017150879,
2.066509962081909
],
[
2.5067079067230225,
4.340023040771484,
4.069066047668457
],
[
-0.00009300000237999484,
1.4422550201416016,
6.106151103973389
],
[
-0.0008340000058524311,
4.338543891906738,
4.068880081176758
],
[
2.508836030960083,
1.4519710540771484,
6.0972771644592285
],
[
-1.2526140213012695,
2.1706480979919434,
4.0683979988098145
],
[
-1.264780044555664,
3.6046199798583984,
6.060737133026123
],
[
1.2533010244369507,
2.1708080768585205,
4.069088935852051
],
[
1.253587007522583,
3.608098030090332,
6.073197841644287
],
[
1.1584789752960205,
0.02549700066447258,
8.138227462768555
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2623648563726134182489748880552501948433286537209331398650614027047813346064508563476395664179226139731525536824795813503771810563630131246120794850264827 | 1 | VASP | DFT-PBE | null | [
[
11.24498462677002,
0.6347995400428772,
-0.006254950072616339
],
[
0.0058280001394450665,
-0.14963412284851074,
0.006047879811376333
],
[
0.778512716293335,
-0.2162007838487625,
0.033617451786994934
],
[
-0.0072197201661765575,
0.005562429782003164,
0.2971805930137634
],
[
-0.5461665987968445,
0.12648223340511322,
-0.002620160114020109
],
[
-0.10551924258470535,
-0.5732117295265198,
1.6817998886108398
],
[
-0.2710792124271393,
0.9581010937690735,
-0.0011705299839377403
],
[
-0.08349692076444626,
-0.5034392476081848,
1.3325878381729126
],
[
-0.024393809959292412,
-0.1112583801150322,
0.0050844899378716946
],
[
0.012071849778294563,
-0.14018158614635468,
-0.012650820426642895
],
[
-0.01132544968277216,
-0.05465880036354065,
0.007745340000838041
],
[
-0.01275836955755949,
0.002091469941660762,
-0.2989189922809601
],
[
-0.03524988144636154,
-0.13947100937366486,
0.009430410340428352
],
[
-0.09890832006931305,
-0.5744233727455139,
-1.6925681829452515
],
[
0.05157623067498207,
-0.08542277663946152,
0.007539390120655298
],
[
-0.09367333352565765,
-0.5125119090080261,
-1.3441500663757324
],
[
-10.80291748046875,
1.333012342453003,
-0.0228667501360178
]
]
| null | [
[
63.12116241455078,
0.5302579998970032,
0.017139000818133354
],
[
0.5302579998970032,
17.95510482788086,
0.011070000007748604
],
[
0.017139000818133354,
0.011070000007748604,
9.247052192687988
]
]
| true | null | null | -107.13707 | null | 1.897273 | 11.26289 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:36 | 6506428755111092007773086845783541549237423487414280806640372179930456828145532523341236545669711769031728178995918290989212628378968269630420418787306153 | PO_6506428755111092007773086 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdionB_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 1765762429533319666172599301266619522229516596630875856021364708004380209588618214767476831648718476396378929034630808515473485004933739202067851785354133 | CO_1765762429533319666172599 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
-2.437973976135254,
0,
8.126580238342285
]
]
| [
[
1.3256560564041138,
-0.2960889935493469,
0.8832560181617737
],
[
1.4731709957122803,
-0.8565279841423035,
5.217071056365967
],
[
2.1855618953704834,
1.6730719804763794,
1.3183850049972534
],
[
2.5499958992004395,
1.1709409952163696,
5.184080123901367
],
[
1.8742690086364746,
-2.537410020828247,
0.8831959962844849
],
[
0.14652499556541443,
1.4186439514160156,
4.910325050354004
],
[
3.6565909385681152,
-0.5671849846839905,
0.9618560075759888
],
[
-0.9380049705505371,
-0.6727150082588196,
5.234787940979004
],
[
1.242380976676941,
0.34367600083351135,
2.932387113571167
],
[
1.3411040306091309,
0.7760980129241943,
6.9041829109191895
],
[
2.375067949295044,
2.6884310245513916,
3.3125150203704834
],
[
0.22824299335479736,
-1.369299054145813,
6.93495512008667
],
[
2.546722888946533,
-1.6843910217285156,
2.9596219062805176
],
[
-0.12181700021028519,
2.9287359714508057,
7.280442237854004
],
[
3.4933218955993652,
0.6082479953765869,
3.0899620056152344
],
[
-0.9925130009651184,
0.6840140223503113,
7.005650997161865
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2668439870468032006423088058500779917323277342290775437283353068837560740070110261661160413421689907649529426573369231497218147373802181006781110213048494 | 1 | VASP | DFT-PBE | null | [
[
-1.6284219026565552,
-1.949622631072998,
-0.7944803237915039
],
[
0.300019770860672,
-0.20812800526618958,
-2.620857000350952
],
[
-0.0740322694182396,
0.7869204878807068,
-1.3977371454238892
],
[
1.020794153213501,
1.5810476541519165,
-1.4359610080718994
],
[
1.7039682865142822,
-0.8463565707206726,
-0.25913986563682556
],
[
-0.012967409566044807,
-0.17758800089359283,
0.09965377300977707
],
[
-0.12278957664966583,
0.36498650908470154,
0.6160204410552979
],
[
-1.5952612161636353,
-0.9312224984169006,
-1.4187800884246826
],
[
-1.5079306364059448,
0.6567960381507874,
2.125300884246826
],
[
-0.4421159625053406,
0.41488346457481384,
2.1436147689819336
],
[
0.5590010285377502,
0.6895152926445007,
-0.08895205706357956
],
[
-2.0447275638580322,
-1.3477705717086792,
2.4951975345611572
],
[
-0.4305594861507416,
0.5332581400871277,
-0.21592701971530914
],
[
3.39111065864563,
-0.632094144821167,
-0.07554631680250168
],
[
1.8394858837127686,
-0.2861509621143341,
-0.14900916814804077
],
[
-0.9560447931289673,
1.3516337871551514,
0.9766815304756165
]
]
| null | [
[
9.43304443359375,
-0.05271200090646744,
-1.753978967666626
],
[
-0.05271200090646744,
10.51852035522461,
1.1739399433135986
],
[
-1.753978967666626,
1.1739399433135986,
16.86028289794922
]
]
| true | null | null | -108.447632 | null | 1.982665 | 3.496199 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:31:17 | 11767392640927652003532046713375922565069106826539477535539444237053733420914528792908258803683989588020342966754199859439794168611163793401247351506952442 | PO_1176739264092765200353204 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_11_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 7985643650905683743230021582243712617680396785164050672283837667530929633574958663240566050946202850164908284795296530231119443944869578678970270130836549 | CO_7985643650905683743230021 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
-0.000012999999853491317,
0.03611300140619278,
7.8717241287231445
],
[
0.04638199880719185,
1.622899055480957,
2.115325927734375
],
[
2.4573709964752197,
0.05791400000452995,
0.030233999714255333
],
[
2.4996368885040283,
1.4819400310516357,
2.060028076171875
],
[
-1.2367620468139648,
2.151186943054199,
8.129036903381348
],
[
-1.0411959886550903,
3.5613760948181152,
2.0939769744873047
],
[
1.265612006187439,
2.195512056350708,
0.0057299998588860035
],
[
1.035876989364624,
3.4960780143737793,
2.1319079399108887
],
[
2.465143918991089,
4.331768035888672,
4.075220108032227
],
[
-0.03240000084042549,
1.3533079624176025,
6.107687950134277
],
[
-0.012702999636530876,
4.323489189147949,
4.100840091705322
],
[
2.5477349758148193,
1.478294014930725,
6.101117134094238
],
[
-1.2308820486068726,
2.139198064804077,
4.048435211181641
],
[
-1.2266730070114136,
3.603671073913574,
6.101278781890869
],
[
1.2891600131988525,
2.147819995880127,
4.069419860839844
],
[
1.214985966682434,
3.6910290718078613,
6.148763179779053
],
[
2.4942240715026855,
4.305178165435791,
1.4472730159759521
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11583687455695013727706178320330245691786922397443175423841131543249932205892557247675027699264193800570926500319055897227901359417420230969864584011802655 | 1 | VASP | DFT-PBE | null | [
[
0.20134639739990234,
-0.14903835952281952,
-8.745506286621094
],
[
-0.4251021444797516,
5.009909629821777,
2.8648271560668945
],
[
0.3492039740085602,
-0.4098188877105713,
-0.3638463318347931
],
[
0.30123963952064514,
-0.10631942749023438,
-0.0262296199798584
],
[
0.11305098235607147,
0.4148723781108856,
0.05262460932135582
],
[
3.924537181854248,
-2.935263156890869,
3.1212785243988037
],
[
-0.287335067987442,
0.13964784145355225,
-0.30848684906959534
],
[
-2.8946123123168945,
-1.6477210521697998,
2.8284733295440674
],
[
0.3118085265159607,
-0.21150290966033936,
0.10208220779895782
],
[
0.6208081841468811,
1.7055484056472778,
-1.1149115562438965
],
[
-0.015322510153055191,
0.32996654510498047,
0.487553209066391
],
[
-0.581425130367279,
0.055029939860105515,
-0.010501669719815254
],
[
-0.21497522294521332,
0.13828006386756897,
0.7224001288414001
],
[
0.20427191257476807,
-0.23097415268421173,
-0.530843198299408
],
[
-0.055126260966062546,
-0.01703028939664364,
0.9856111407279968
],
[
-0.40657487511634827,
-1.2247658967971802,
-0.902470588684082
],
[
-1.1460988521575928,
-0.8602983951568604,
0.8375677466392517
]
]
| null | [
[
28.085603713989258,
1.112064003944397,
0.5596640110015869
],
[
1.112064003944397,
24.888837814331055,
-0.898842990398407
],
[
0.5596640110015869,
-0.898842990398407,
29.507226943969727
]
]
| true | null | null | -109.460777 | null | 2.109363 | 8.749093 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:18:27 | 6552148493149354810120556701195768976095642558286091402824067093536766553470642890202135974839199655368222493807950510005549121908547107677191801137473687 | PO_6552148493149354810120556 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_interTd_10"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11216576883757948467531230047572969811055624318379467265585651560090044729185742338631772810333562184870728053957445784851471649232173259205292171306746082 | CO_1121657688375794846753123 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co15 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 15 | [
[
2.500783920288086,
-4.331484794616699,
0
],
[
2.500783920288086,
4.331484794616699,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.1639139652252197,
-0.6883519887924194,
7.146644115447998
],
[
2.543255090713501,
1.212054967880249,
3.120702028274536
],
[
2.4663939476013184,
1.4219820499420166,
7.056903839111328
],
[
2.5528531074523926,
-2.367453098297119,
2.9939661026000977
],
[
2.488755941390991,
-2.664729118347168,
7.08026123046875
],
[
4.428938865661621,
-0.5675650238990784,
3.1095809936523438
],
[
3.779818058013916,
-0.6800510287284851,
7.073617935180664
],
[
1.2217170000076294,
0.5382530093193054,
1.405616044998169
],
[
1.176859974861145,
0.6904299855232239,
4.875373840332031
],
[
2.543834924697876,
2.800658941268921,
1.0830739736557007
],
[
2.529400110244751,
2.8357410430908203,
5.0856781005859375
],
[
2.4375510215759277,
-1.4145090579986572,
0.9515209794044495
],
[
2.5707170963287354,
-1.2712090015411377,
5.101189136505127
],
[
3.689950942993164,
0.7614799737930298,
1.0416680574417114
],
[
3.7954459190368652,
0.7966539859771729,
5.128075122833252
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5267623917547646892048667869078108239814730602280817025617034304186011868392163136267967002018907132027165461664777513338083162161556168248738480441380801 | 1 | VASP | DFT-PBE | null | [
[
0.09851198643445969,
0.6475109457969666,
-0.45511394739151
],
[
0.5166828036308289,
0.4634036719799042,
0.009079360403120518
],
[
-0.37296169996261597,
-0.1094895675778389,
0.40477949380874634
],
[
-0.4990234971046448,
-0.6876341700553894,
0.6134788990020752
],
[
0.14931818842887878,
-1.5815929174423218,
-0.10857661813497543
],
[
-0.2541130781173706,
0.6055147647857666,
-0.36426302790641785
],
[
0.18221920728683472,
0.317538857460022,
0.3584004342556
],
[
-0.7913356423377991,
0.5000406503677368,
-1.07045578956604
],
[
-0.17368048429489136,
0.011082470417022705,
0.7496644854545593
],
[
-0.7222313284873962,
0.061835940927267075,
-0.20323136448860168
],
[
0.2624947130680084,
0.06956075131893158,
0.36914223432540894
],
[
1.071892261505127,
0.2683691382408142,
0.3678887188434601
],
[
-0.2698044776916504,
-0.1010565534234047,
-0.3462625741958618
],
[
0.6621019244194031,
-0.5465567708015442,
-0.10272760689258575
],
[
0.14006881415843964,
0.08180852234363556,
-0.22227917611598969
]
]
| null | [
[
-6.925608158111572,
-1.2424659729003906,
0.6580880284309387
],
[
-1.2424659729003906,
-5.090668201446533,
0.9143379926681519
],
[
0.6580880284309387,
0.9143379926681519,
-1.650156021118164
]
]
| true | null | null | -102.745064 | null | 0.807602 | 1.592332 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:21:26 | 10107771348470613449589801660454113633886933038601543890575762243152056555122375408163510030497050269480927899634761731509841447069379299054602710637544844 | PO_1010777134847061344958980 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_vacancies_Vac_0_10"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4115367786553545005946641350511370737064048698141436210861320143673450421475408682338591773546878440521483102047722018978855309524774458554237292051418534 | CO_4115367786553545005946641 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
1.2924729585647583
],
[
2.4873640537261963,
4.308241844177246,
-1.2924729585647583
],
[
0,
0,
8.126580238342285
]
]
| [
[
1.1881159543991089,
-0.7048770189285278,
1.193580985069275
],
[
1.1981630325317383,
-0.706296980381012,
5.266279220581055
],
[
2.478403091430664,
1.4677400588989258,
0.423893004655838
],
[
2.484468936920166,
1.4590740203857422,
4.491398811340332
],
[
2.483062982559204,
-2.86558198928833,
1.970710039138794
],
[
2.4916040897369385,
-2.873692035675049,
6.02977991104126
],
[
3.7802910804748535,
-0.6980819702148438,
1.1942180395126343
],
[
3.791002035140991,
-0.7042649984359741,
5.262424945831299
],
[
1.1889259815216064,
0.6958060264587402,
2.8620049953460693
],
[
1.187600016593933,
0.7104359865188599,
6.926973819732666
],
[
2.493022918701172,
2.8643269538879395,
2.0996289253234863
],
[
2.4846460819244385,
2.8763959407806396,
6.1560211181640625
],
[
2.496742010116577,
-1.4650909900665283,
3.642266035079956
],
[
2.485361099243164,
-1.458819031715393,
7.697141170501709
],
[
3.783823013305664,
0.7009270191192627,
2.8687050342559814
],
[
3.782593011856079,
0.7019990086555481,
6.927647113800049
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12373288845584240360932270293287396390347693130096923109199492382567507204679065407011311363382346028220325455934663727324510987291194721355094442965986012 | 1 | VASP | DFT-PBE | null | [
[
0.05318516120314598,
-0.4039503037929535,
0.4273994266986847
],
[
0.07129240781068802,
-0.40824460983276367,
0.42590993642807007
],
[
0.034721340984106064,
-0.6240633726119995,
1.0264172554016113
],
[
0.015790510922670364,
-0.610001802444458,
1.0363188982009888
],
[
-0.015398779883980751,
-0.3790469765663147,
-0.23053978383541107
],
[
-0.009313750080764294,
-0.34623801708221436,
-0.16924706101417542
],
[
-0.06271150708198547,
-0.39120587706565857,
0.4469512104988098
],
[
-0.057164598256349564,
-0.3919930160045624,
0.4242852032184601
],
[
0.11148133873939514,
0.4138747453689575,
-0.3924863934516907
],
[
0.04376012831926346,
0.3926202654838562,
-0.4470292925834656
],
[
0.011365460231900215,
0.3700411915779114,
0.20052629709243774
],
[
0.007622669916599989,
0.33352530002593994,
0.18083509802818298
],
[
-0.024686750024557114,
0.6161870360374451,
-1.0459593534469604
],
[
-0.010218960233032703,
0.5946568846702576,
-1.080822467803955
],
[
-0.06314726918935776,
0.38713639974594116,
-0.4196261465549469
],
[
-0.10665009915828705,
0.446750283241272,
-0.38285672664642334
]
]
| null | [
[
10.59633731842041,
0.05308699980378151,
0.09603899717330933
],
[
0.05308699980378151,
2.7083709239959717,
26.100173950195312
],
[
0.09603899717330933,
26.100173950195312,
18.785615921020508
]
]
| true | null | null | -107.995781 | null | 0.699673 | 1.233652 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:15:26 | 656709623056545069347175715197179887226176163946610452639741785258357088961414272046479888909788314404906957550297232136722627388489672577768528160854156 | PO_6567096230565450693471757 | {"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"} | MD_1054558368679942546114670 | null | [
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_9_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 1609872737999389148575089104245058459892122806064350849855219320875379046380746185689027088910302702384474114837366309707673068831105538199719686069245136 | CO_1609872737999389148575089 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
1.7459429502487183,
-4.320087909698486,
0
],
[
1.7459429502487183,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
0.482138991355896,
0.01025800034403801,
4.0361199378967285
],
[
0.43212398886680603,
-0.0015350000467151403,
12.126504898071289
],
[
1.265423059463501,
2.1595540046691895,
4.054018974304199
],
[
1.2749789953231812,
2.1376559734344482,
12.138104438781738
],
[
1.234910011291504,
-2.141026020050049,
4.041648864746094
],
[
1.2535070180892944,
-2.1290109157562256,
12.121100425720215
],
[
1.999343991279602,
0.010873000137507915,
4.043992042541504
],
[
2.040565013885498,
0.0032130000181496143,
12.134060859680176
],
[
1.7526459693908691,
-0.7769169807434082,
6.058574199676514
],
[
1.7213380336761475,
-0.8175650238990784,
14.150373458862305
],
[
2.5082719326019287,
1.349195957183838,
6.0752692222595215
],
[
2.502938985824585,
1.368427038192749,
14.145051002502441
],
[
0.7269049882888794,
1.4129430055618286,
6.05692195892334
],
[
0.7574719786643982,
1.411679983139038,
14.14915943145752
],
[
1.515876054763794,
3.540640115737915,
6.062901020050049
],
[
1.5164109468460083,
3.5908548831939697,
14.157174110412598
],
[
0.46343299746513367,
-0.0038509999867528677,
16.14614486694336
],
[
0.4349539875984192,
-0.03193200007081032,
8.107275009155273
],
[
1.2332630157470703,
2.11572003364563,
0.009585999883711338
],
[
1.2393120527267456,
2.1012659072875977,
8.104816436767578
],
[
1.2289860248565674,
-2.140475034713745,
0.006016999948769808
],
[
1.284106969833374,
-2.112185001373291,
8.076075553894043
],
[
2.012605905532837,
-0.01643499918282032,
0.009201000444591045
],
[
2.0222721099853516,
0.017893999814987183,
8.061416625976562
],
[
1.7392539978027344,
0.7920659780502319,
2.006380081176758
],
[
1.746628999710083,
0.7826640009880066,
10.090413093566895
],
[
0.73860102891922,
-1.4165879487991333,
2.0268750190734863
],
[
0.7234359979629517,
-1.4144560098648071,
10.105053901672363
],
[
2.5032739639282227,
-1.3491220474243164,
2.027061939239502
],
[
2.5023839473724365,
-1.3475099802017212,
10.114618301391602
],
[
1.497681975364685,
-3.561115026473999,
2.0214691162109375
],
[
1.538301944732666,
-3.545182943344116,
10.114764213562012
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8431557974204053236655907569459486049020835991412052623299089118438918958928796991795667707892654786727649942360083620167022324737703226572626594374520562 | 1 | VASP | DFT-PBE | null | [
[
-15.867213249206543,
0.08498437702655792,
-0.06379006057977676
],
[
-9.332015037536621,
0.13044573366641998,
-0.07379523664712906
],
[
-1.8928674459457397,
1.0063167810440063,
-0.22908861935138702
],
[
-1.4045658111572266,
0.48129570484161377,
-0.22407838702201843
],
[
2.2529494762420654,
-1.0478078126907349,
0.261550635099411
],
[
1.7092171907424927,
-0.6167031526565552,
0.12107569724321365
],
[
15.5669527053833,
-0.07476282119750977,
-0.055162589997053146
],
[
9.316542625427246,
0.0925612524151802,
-0.01901398040354252
],
[
-16.79155158996582,
-1.7342610359191895,
0.02944554015994072
],
[
-14.268697738647461,
-2.1447787284851074,
-0.21223896741867065
],
[
-2.386300802230835,
-0.25098854303359985,
0.2036002278327942
],
[
-0.28920233249664307,
-0.5121340751647949,
0.08640366047620773
],
[
2.087101697921753,
-2.241281032562256,
-0.10713078826665878
],
[
-0.0834662988781929,
-2.2558515071868896,
0.03011235035955906
],
[
17.015708923339844,
-0.9548784494400024,
-0.0228045005351305
],
[
14.385295867919922,
-0.369282990694046,
0.053753238171339035
],
[
-13.797088623046875,
0.14618748426437378,
0.04171600937843323
],
[
-11.2289457321167,
-0.4345344603061676,
0.24371634423732758
],
[
-0.13287584483623505,
0.9273926019668579,
0.3429979085922241
],
[
2.9037954807281494,
0.3481309115886688,
0.4364573657512665
],
[
0.5074630975723267,
-0.7820029258728027,
-0.4376874566078186
],
[
-2.6346285343170166,
-0.3550367057323456,
-0.4670746326446533
],
[
13.574850082397461,
-0.2617119252681732,
0.10373464971780777
],
[
11.116655349731445,
0.5150207281112671,
-0.24422630667686462
],
[
-17.092527389526367,
2.0436065196990967,
-0.0019495600135996938
],
[
-14.784510612487793,
1.4770569801330566,
-0.04790421947836876
],
[
1.053054928779602,
2.343069076538086,
-0.1647980511188507
],
[
1.9879294633865356,
2.077108383178711,
-0.19158242642879486
],
[
-1.3940171003341675,
0.22582393884658813,
0.050166308879852295
],
[
-2.27228045463562,
0.48532187938690186,
0.15966388583183289
],
[
17.369369506835938,
0.6008955836296082,
0.194976806640625
],
[
14.806832313537598,
1.051573395729065,
0.203354611992836
]
]
| null | [
[
656.3753051757812,
0.686398983001709,
0.8744720220565796
],
[
0.686398983001709,
202.44180297851562,
0.21689200401306152
],
[
0.8744720220565796,
0.2168930023908615,
164.4571990966797
]
]
| true | null | null | -114.586296 | null | 8.126808 | 17.380854 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:04:15 | 13067277253032435025212296456472413442905623874898735609846025461227400119542858013452667328645796097628648742390527417401708174321005119985559288010487790 | PO_1306727725303243502521229 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_1_13"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 2539601240480313758189842585086778376575468980416837875653394038626567728879687386037046673980412645555277272256987911735067976061286523656860814852563472 | CO_2539601240480313758189842 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
2.494204044342041,
-3.024061918258667,
0
],
[
2.494204044342041,
3.024061918258667,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
0.33632999658584595,
-0.022335000336170197,
3.8476369380950928
],
[
0.3599590063095093,
-0.10505799949169159,
12.0836763381958
],
[
3.7405080795288086,
-1.2518680095672607,
3.985698938369751
],
[
3.707472085952759,
-1.1788649559020996,
11.833491325378418
],
[
3.793018102645874,
1.2073780298233032,
4.222259044647217
],
[
3.7928500175476074,
1.1399459838867188,
12.333805084228516
],
[
2.250978946685791,
0.011982999742031097,
4.261561870574951
],
[
2.23104190826416,
0.0052280002273619175,
12.247215270996094
],
[
1.5234049558639526,
-0.3353849947452545,
6.216457843780518
],
[
1.4268510341644287,
-0.39781299233436584,
14.211487770080566
],
[
2.2498209476470947,
1.6881719827651978,
5.8793230056762695
],
[
2.248100996017456,
1.6078360080718994,
13.867868423461914
],
[
2.7371349334716797,
-1.8922699689865112,
5.791752815246582
],
[
2.7874650955200195,
-1.7521480321884155,
13.82734489440918
],
[
3.470508098602295,
0.06415099650621414,
6.338089942932129
],
[
3.6205079555511475,
0.23478899896144867,
14.445906639099121
],
[
0.19717100262641907,
-0.19150100648403168,
15.81367301940918
],
[
0.25765299797058105,
-0.2507390081882477,
8.188942909240723
],
[
3.498563051223755,
-1.1954989433288574,
0.2339400053024292
],
[
3.5610249042510986,
-1.3207579851150513,
8.224879264831543
],
[
3.877924919128418,
1.2518930435180664,
0.20585200190544128
],
[
1.4778800010681152,
-1.7305749654769897,
7.878271102905273
],
[
2.1401920318603516,
0.19253499805927277,
0.012101000174880028
],
[
2.2610950469970703,
0.2568170130252838,
8.005592346191406
],
[
1.5169919729232788,
0.4204599857330322,
2.155730962753296
],
[
1.4641640186309814,
0.3140760064125061,
9.993918418884277
],
[
2.7303009033203125,
1.9440079927444458,
1.6018249988555908
],
[
2.6888771057128906,
1.8038640022277832,
10.262003898620605
],
[
2.194922924041748,
-1.6391990184783936,
2.083575963973999
],
[
2.177093982696533,
-1.6673500537872314,
10.466068267822266
],
[
3.520634889602661,
-0.18358099460601807,
2.250303030014038
],
[
3.479871988296509,
-0.052257999777793884,
9.807886123657227
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3530189194010418846469536697633669206552469028222557305581945479002392807529599264536321075212007195176689129299924584692640772645282145932127340139112273 | 1 | VASP | DFT-PBE | null | [
[
-2.444324254989624,
-2.7456541061401367,
-2.0193631649017334
],
[
-2.352712392807007,
1.2676469087600708,
-0.6676297187805176
],
[
0.9310581088066101,
-0.007177850231528282,
-0.5156304240226746
],
[
0.9020854830741882,
-1.5398215055465698,
-0.6590301394462585
],
[
-0.6093178987503052,
0.625426709651947,
-0.4446501135826111
],
[
-0.09744162857532501,
-0.3821718990802765,
1.0628888607025146
],
[
0.6711506247520447,
0.07659786939620972,
0.6896535754203796
],
[
1.616381049156189,
1.220456600189209,
0.20504513382911682
],
[
-4.083161354064941,
-0.5098938345909119,
0.34556570649147034
],
[
1.941027045249939,
1.0889188051223755,
1.4239338636398315
],
[
2.779181957244873,
-0.6494994759559631,
-0.19145983457565308
],
[
-0.8293423056602478,
-0.11544746160507202,
-0.14598608016967773
],
[
-1.2819695472717285,
-1.2135810852050781,
1.0157406330108643
],
[
0.8816251754760742,
0.31810998916625977,
0.8486961722373962
],
[
2.4918107986450195,
0.3980317711830139,
-1.2285274267196655
],
[
-1.8197625875473022,
-1.8441153764724731,
0.39263996481895447
],
[
-1.5039997100830078,
0.8708588480949402,
-0.5678544044494629
],
[
-1.660483956336975,
1.2301441431045532,
0.9280148148536682
],
[
-0.41044628620147705,
-1.5634769201278687,
-0.3499492406845093
],
[
-3.0078842639923096,
0.3174813985824585,
-0.8939443230628967
],
[
2.5083534717559814,
-1.3374348878860474,
-3.211448907852173
],
[
2.996232271194458,
0.07057318091392517,
1.3552815914154053
],
[
0.519095778465271,
1.025888204574585,
-1.0058207511901855
],
[
1.8139541149139404,
-1.193114995956421,
0.953273594379425
],
[
0.7302807569503784,
0.04469265043735504,
0.06242350861430168
],
[
-2.400649309158325,
-0.8392605185508728,
-0.09908457100391388
],
[
-1.4315388202667236,
1.0103106498718262,
2.8739633560180664
],
[
-0.5147618651390076,
1.0952508449554443,
-0.37390586733818054
],
[
0.4169488251209259,
0.6951247453689575,
1.911183476448059
],
[
2.7201366424560547,
1.3353978395462036,
-2.0442159175872803
],
[
-0.1731499880552292,
2.6230363845825195,
-0.023895850405097008
],
[
0.700921893119812,
-1.3721914291381836,
0.3745221495628357
]
]
| null | [
[
378.300048828125,
-6.398499965667725,
-3.005409002304077
],
[
-6.398499965667725,
311.920654296875,
12.34422492980957
],
[
-3.005409002304077,
12.34422492980957,
188.16380310058594
]
]
| true | null | null | -159.400192 | null | 2.264887 | 4.28882 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:15:42 | 9465533345983392432634506528192310025929543906695005967564333564730724457966967273683468811314071963017002578644088663242471154042191424070243879917676144 | PO_9465533345983392432634506 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_3_7"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10372046660022617920391032434116094570879609551924719683389827107466940410919728980728117254863694467684409569591913656656887903537431256926928503519865316 | CO_1037204666002261792039103 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co7 | Co | A | [
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 7 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
]
| [
[
0.07257399708032608,
0.075934998691082,
2.7844109535217285
],
[
0.18343299627304077,
2.686716079711914,
5.778934001922607
],
[
5.53136682510376,
3.143170118331909,
3.110311985015869
],
[
2.856127977371216,
0.07306099683046341,
0.14795799553394318
],
[
2.916918992996216,
5.590240001678467,
2.8647239208221436
],
[
3.1384189128875732,
3.0167129039764404,
0.001972000114619732
],
[
2.987234115600586,
2.989759922027588,
2.983185052871704
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 198135161316788101985271171935292455520953372609524070429624189008441896529646340765291876004813233474046307932790549998191473638069374977446856343785736 | 1 | VASP | DFT-PBE | null | [
[
0.14159120619297028,
-0.28375792503356934,
-0.032271288335323334
],
[
-0.08959411084651947,
0.08610604703426361,
-0.42704835534095764
],
[
-0.6038075089454651,
0.2623233199119568,
0.41430577635765076
],
[
-0.004244029987603426,
0.028762169182300568,
0.46429014205932617
],
[
-0.052359528839588165,
-0.5227839946746826,
-0.38954541087150574
],
[
0.09020456671714783,
-0.003391589969396591,
-0.1872224062681198
],
[
0.5177540183067322,
0.43230023980140686,
0.15716253221035004
]
]
| null | [
[
-20.82125473022461,
0.27869299054145813,
-0.03640099987387657
],
[
0.27869299054145813,
-20.58051300048828,
0.5089060068130493
],
[
-0.03640099987387657,
0.5089060068130493,
-21.137645721435547
]
]
| true | null | null | -32.436707 | null | 0.50872 | 0.777847 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:31:39 | 9331223571587499284866524245192961913046186494021022774312353229787556681633114892122327289783948745779298604617230149637307944361810974698352974846532548 | PO_9331223571587499284866524 | {"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"} | MD_1036163058585410650666857 | null | [
"Co_iter_all_Co_iter0_1800_7_sc_vacancies_Vac_0_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9395954821371432901969353217522895980282224179261829880793123313282367896832057540507005040959320036779509547058049426455706730804466892257637163823804524 | CO_9395954821371432901969353 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
5.00491189956665,
0.014127999544143677,
8.125473022460938
],
[
0.013922999612987041,
1.436872959136963,
2.0374879837036133
],
[
2.525815010070801,
0.04956899955868721,
8.108367919921875
],
[
2.5053439140319824,
1.4582170248031616,
2.0427091121673584
],
[
3.7548630237579346,
2.132949113845825,
8.111888885498047
],
[
-1.2754390239715576,
3.639146089553833,
2.109006881713867
],
[
1.258963942527771,
2.176417112350464,
0.0017679999582469463
],
[
1.2445169687271118,
3.610935926437378,
2.044451951980591
],
[
2.4949710369110107,
4.339983940124512,
4.069482803344727
],
[
-0.009720000438392162,
1.4199249744415283,
6.106595039367676
],
[
-0.0032250001095235348,
4.33697509765625,
4.077632904052734
],
[
2.518657922744751,
1.4561430215835571,
6.1022138595581055
],
[
-1.2470940351486206,
2.1621549129486084,
4.063348770141602
],
[
-1.2466180324554443,
3.614893913269043,
6.10408878326416
],
[
1.263476014137268,
2.164896011352539,
4.067686080932617
],
[
1.2436050176620483,
3.639841079711914,
6.117279052734375
],
[
-0.8258519768714905,
3.4881200790405273,
0.9788179993629456
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2665063493243314954264113481494790260544285080845894649325538982077083739073747666647229582013757263477150170745713109159172542583819474164520917850127816 | 1 | VASP | DFT-PBE | null | [
[
-2.566981077194214,
1.179240345954895,
-1.9773401021957397
],
[
0.1447167545557022,
-0.8597471117973328,
0.4390687942504883
],
[
9.381742477416992,
9.722675323486328,
-11.247962951660156
],
[
0.2880192697048187,
0.20186002552509308,
0.24569736421108246
],
[
-2.974104404449463,
-9.376529693603516,
-7.163350582122803
],
[
-9.715673446655273,
2.9785451889038086,
23.826032638549805
],
[
0.3077389895915985,
-0.22302904725074768,
-0.18090978264808655
],
[
1.7702627182006836,
0.2631959021091461,
0.7720046639442444
],
[
-0.05949905142188072,
0.018721260130405426,
0.3847905099391937
],
[
0.18945328891277313,
0.2563169300556183,
-0.15446047484874725
],
[
0.11916253715753555,
0.029926609247922897,
0.31967878341674805
],
[
-0.32993853092193604,
0.18760183453559875,
-0.5897859930992126
],
[
0.05996543914079666,
-0.05065673962235451,
0.4470590651035309
],
[
-0.08874549716711044,
0.026339370757341385,
-0.1463325023651123
],
[
-0.06693173944950104,
0.0424618199467659,
0.13595594465732574
],
[
0.06482090801000595,
-0.2984892427921295,
-0.3088360130786896
],
[
3.4752724170684814,
-4.097778797149658,
-4.801283836364746
]
]
| null | [
[
21.097938537597656,
8.405843734741211,
-12.851929664611816
],
[
8.405843734741211,
25.595104217529297,
1.2400779724121094
],
[
-12.851929664611816,
1.2400779724121094,
47.81159973144531
]
]
| true | null | null | -99.150169 | null | 4.299252 | 25.902623 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:39 | 2898612811966814687867416853233606221309575482524433536208076572758437094771311622145345486666871645411662371889403966425863860651338395404234255766757331 | PO_2898612811966814687867416 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_interOhB_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 13109652199384633015977578223557983327265667557169470239871192439409748391033182068137344517176640941243038477298242859107854835436676046722829828536603431 | CO_1310965219938463301597757 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
2.41999888420105,
0,
8.066661834716797
]
]
| [
[
3.5661659240722656,
3.8268649578094482,
3.0987889766693115
],
[
6.420158863067627,
-0.9986540079116821,
7.056509017944336
],
[
2.228890895843506,
1.7335230112075806,
3.0908420085906982
],
[
4.936104774475098,
-3.0722320079803467,
7.1274871826171875
],
[
4.700430870056152,
1.6696430444717407,
2.873966932296753
],
[
4.915280818939209,
1.3262120485305786,
7.094202995300293
],
[
3.6482229232788086,
-0.4633139967918396,
3.0853419303894043
],
[
3.6446139812469482,
-0.8895909786224365,
7.035340785980225
],
[
1.3094840049743652,
0.6810349822044373,
1.0739270448684692
],
[
3.8948590755462646,
-3.473844051361084,
5.095056056976318
],
[
2.900796890258789,
2.6691060066223145,
0.9978129863739014
],
[
5.110955238342285,
-1.1851749420166016,
5.093702793121338
],
[
2.756546974182129,
-1.56843900680542,
0.9547359943389893
],
[
4.754775047302246,
2.922334909439087,
5.005022048950195
],
[
3.8982479572296143,
0.4227469861507416,
0.9186090230941772
],
[
3.834074020385742,
0.731266975402832,
4.931950092315674
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7469469443034680253950944038664112164460254934079464248597112179386673712469628184352646157235916341841520907419373753528283245801264427268703188842990444 | 1 | VASP | DFT-PBE | null | [
[
0.553427517414093,
0.17352904379367828,
-0.5545471906661987
],
[
-2.0578761100769043,
1.11099112033844,
0.7974084615707397
],
[
0.22265580296516418,
-0.49943307042121887,
0.06527914106845856
],
[
0.6487690806388855,
0.5036200284957886,
-0.625007152557373
],
[
0.5272665023803711,
-0.05243140086531639,
0.5316110849380493
],
[
0.6761457324028015,
-1.3107599020004272,
-0.26670190691947937
],
[
-0.656002402305603,
-1.279117465019226,
-0.5681740045547485
],
[
1.7687199115753174,
0.5188547968864441,
-0.2673953175544739
],
[
0.5801680684089661,
-0.4879923164844513,
-0.4012313485145569
],
[
-0.8271611332893372,
0.3969385623931885,
0.11109918355941772
],
[
-0.7390010356903076,
0.2059343159198761,
0.4924772083759308
],
[
-2.2525107860565186,
-1.2048219442367554,
0.40032362937927246
],
[
-0.36217623949050903,
0.45256829261779785,
-0.19073474407196045
],
[
3.029698610305786,
-0.2506084740161896,
-0.920190691947937
],
[
-0.24103829264640808,
0.8933965563774109,
0.1905924677848816
],
[
-0.8711345791816711,
0.8285495638847351,
1.2055214643478394
]
]
| null | [
[
4.939611911773682,
3.130927085876465,
-3.3002769947052
],
[
3.130927085876465,
3.9027390480041504,
-0.4729349911212921
],
[
-3.3002769947052,
-0.4729349911212921,
7.738659858703613
]
]
| true | null | null | -110.194656 | null | 1.389169 | 3.17626 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:23:28 | 2386321614808196407503580869527543790269173914186393833593468929597957249893230816235665902381777843103011721240895499338687179222722453076616925441405855 | PO_2386321614808196407503580 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_10_15"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 13087442846299398379576503710700588170137171401496070504518704480159002699455556376754958993840320624701667726075235557792460767986125773307081839931097996 | CO_1308744284629939837957650 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
-1.7339999675750732,
0,
5.78000020980835
]
]
| [
[
3.8962221145629883,
5.639472007751465,
5.6685051918029785
],
[
0.3981119990348816,
5.308445930480957,
2.851670026779175
],
[
5.30155086517334,
3.48232102394104,
0.3334380090236664
],
[
0.1514900028705597,
3.2121200561523438,
2.8521370887756348
],
[
1.3402440547943115,
5.268456935882568,
5.7095627784729
],
[
2.998090982437134,
0.3610970079898834,
2.70918607711792
],
[
3.1663858890533447,
3.169619083404541,
0.0378279983997345
],
[
2.3999040126800537,
2.4584689140319824,
2.957672119140625
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 787207973652683510024451760581710845601690400148727777474376482733816590070427357493904581592898016971458412481020076510799209640793859610986606982417288 | 1 | VASP | DFT-PBE | null | [
[
-0.3651888072490692,
-0.31582483649253845,
0.08398859202861786
],
[
0.598676860332489,
0.6948899030685425,
-0.06420222669839859
],
[
0.6483029723167419,
0.5219349265098572,
0.5299749374389648
],
[
-0.09389504790306091,
-0.6596171855926514,
-0.23236016929149628
],
[
0.3102187216281891,
0.7594900131225586,
-0.2690419852733612
],
[
-0.38566088676452637,
-0.4892420172691345,
-0.05405138060450554
],
[
-0.588681161403656,
-0.9651504755020142,
-0.06333296746015549
],
[
-0.12277904152870178,
0.453397274017334,
0.06892634183168411
]
]
| null | [
[
-16.860830307006836,
0.76869797706604,
-0.07473699748516083
],
[
0.76869797706604,
-10.244706153869629,
-0.13791599869728088
],
[
-0.07473699748516083,
-0.13791599869728088,
-22.266376495361328
]
]
| true | null | null | -40.887436 | null | 0.7747 | 1.132286 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:12:02 | 10763778789426281612328278004525405753735072714269879178297989338880093914002074369993614995847199133759965792520471137098551800602237739665302030596482129 | PO_1076377878942628161232827 | {"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"} | MD_6642807180879329290153248 | null | [
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_11_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 378588498413246774506508125753462680249631927717800417334933282083740838725195436346315192535731970417592607119162816578635481199850131155610036289255574 | CO_3785884984132467745065081 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
5.0015668869018555,
0,
0
],
[
-2.5007829666137695,
4.331484794616699,
0
],
[
0,
0,
5.646663188934326
]
]
| [
[
3.7124550342559814,
0.008174000307917595,
3.9892098903656006
],
[
0.2755660116672516,
0.5390099883079529,
2.7160229682922363
],
[
1.9619790315628052,
1.0901739597320557,
3.9665210247039795
],
[
0.2363709956407547,
0.5099760293960571,
5.448391914367676
],
[
-1.7095309495925903,
3.3239290714263916,
3.936537981033325
],
[
3.0699069499969482,
3.2637128829956055,
1.2484890222549438
],
[
1.8716540336608887,
1.2145919799804688,
1.2498949766159058
],
[
1.6388109922409058,
2.7398159503936768,
2.612807035446167
],
[
3.4769959449768066,
1.5975430011749268,
2.6770100593566895
],
[
1.5550570487976074,
2.7892251014709473,
5.360022068023682
],
[
1.284600019454956,
4.181958198547363,
1.205494999885559
],
[
-0.31576699018478394,
3.7561209201812744,
2.5210258960723877
],
[
-0.04099300131201744,
2.059525966644287,
1.179988980293274
],
[
-0.02010899968445301,
2.0232670307159424,
4.078962802886963
],
[
3.2775840759277344,
1.7599730491638184,
5.481277942657471
],
[
-0.26830899715423584,
3.7948920726776123,
5.56832218170166
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3370108977874720323428779997508106635605422721935098750837160366448701167860337887040837996948148967270764924661850028562846752078619340424932198549000680 | 1 | VASP | DFT-PBE | null | [
[
-0.1997540295124054,
-1.3572808504104614,
1.6649378538131714
],
[
1.8583472967147827,
0.20478442311286926,
-3.402448892593384
],
[
-2.9968490600585938,
-0.48566916584968567,
1.756013035774231
],
[
2.0293989181518555,
-0.8829498291015625,
0.19689905643463135
],
[
-1.6365183591842651,
-0.4033612906932831,
3.4020960330963135
],
[
3.054885149002075,
-0.1017107218503952,
-0.9541925191879272
],
[
0.24393151700496674,
-2.7359349727630615,
-0.7828660607337952
],
[
-2.717097759246826,
-0.6858749389648438,
3.3965325355529785
],
[
-0.5006267428398132,
0.7667475938796997,
-2.7214081287384033
],
[
-0.1896388828754425,
-1.369907259941101,
-0.9020885229110718
],
[
-2.185133457183838,
5.170071601867676,
0.6703646779060364
],
[
0.9944331049919128,
0.24356769025325775,
0.28470635414123535
],
[
-0.27278637886047363,
0.6423015594482422,
0.13685108721256256
],
[
0.4410373568534851,
3.3863234519958496,
0.48846861720085144
],
[
4.7604217529296875,
-3.4130210876464844,
-1.363188624382019
],
[
-2.6840860843658447,
1.021809458732605,
-1.8708096742630005
]
]
| null | [
[
137.20729064941406,
-21.919445037841797,
-2.0397469997406006
],
[
-21.919445037841797,
112.61713409423828,
-0.5039690136909485
],
[
-2.0397469997406006,
-0.5039690136909485,
132.80484008789062
]
]
| true | null | null | -87.666389 | null | 3.179214 | 6.014035 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:19:29 | 5246794287537090274513942377364810664388601758379293182142446705454715433879216274377139855421653196513820639219599528304454205788177583755693830894134190 | PO_5246794287537090274513942 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_5_1800_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11849580320281091976829444223029575306380688537255427171544293375275571783096851121762712716594408964522414101950786501032403864140778969469085477891648386 | CO_1184958032028109197682944 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
9.15473461151123,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
]
| [
[
8.805865287780762,
6.747622966766357,
0.188633993268013
],
[
0.23951399326324463,
6.859033107757568,
3.365694046020508
],
[
8.623641014099121,
3.956610918045044,
6.962602138519287
],
[
9.037385940551758,
3.4353039264678955,
3.722261905670166
],
[
3.7716150283813477,
6.943004131317139,
0.0038499999791383743
],
[
3.4758970737457275,
0.08318600058555603,
3.5220420360565186
],
[
3.616640090942383,
3.574100971221924,
7.040713787078857
],
[
3.5157248973846436,
3.3442389965057373,
3.4253358840942383
],
[
8.785466194152832,
1.6805399656295776,
1.884063959121704
],
[
8.800573348999023,
1.3940880298614502,
4.919404029846191
],
[
8.919915199279785,
5.183999061584473,
1.9489010572433472
],
[
0.19356900453567505,
5.511693000793457,
5.276554107666016
],
[
3.337991952896118,
1.8958289623260498,
1.6474109888076782
],
[
3.545279026031494,
1.8292160034179688,
5.420541763305664
],
[
3.623440980911255,
5.278619766235352,
1.7371350526809692
],
[
3.564440965652466,
5.314685821533203,
5.211635112762451
],
[
1.834733009338379,
0.03305500000715256,
1.5508790016174316
],
[
1.8812079429626465,
0.27046099305152893,
5.442005157470703
],
[
1.4953349828720093,
3.476207971572876,
1.836348056793213
],
[
1.7075120210647583,
3.491147041320801,
5.263938903808594
],
[
5.566280841827393,
0.2381100058555603,
1.7082749605178833
],
[
5.5997419357299805,
6.936581134796143,
5.298212051391602
],
[
5.522017955780029,
3.4669620990753174,
1.904397964477539
],
[
5.374252796173096,
3.55259108543396,
5.19805383682251
],
[
1.2818859815597534,
1.8818570375442505,
0.026386000216007233
],
[
1.7133519649505615,
1.7926009893417358,
3.564095973968506
],
[
1.7768139839172363,
5.106427192687988,
0.05011500045657158
],
[
1.950139045715332,
5.238041877746582,
3.4757840633392334
],
[
5.567195892333984,
1.861104965209961,
6.87862491607666
],
[
5.3556060791015625,
1.695930004119873,
3.671147108078003
],
[
5.579158782958984,
5.159295082092285,
0.05895699933171272
],
[
5.371466159820557,
5.4415178298950195,
3.4275600910186768
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4148688576876481501422568742218641619284946591426521960177645012024969811788845589445877744200520457262601195396093387927682070545140758965093949752208048 | 1 | VASP | DFT-PBE | null | [
[
0.29824793338775635,
0.3983621597290039,
-0.09722328931093216
],
[
-0.12169378995895386,
0.6425084471702576,
-0.03818893060088158
],
[
0.4889863133430481,
-0.360545814037323,
-0.07904312759637833
],
[
-0.05176600068807602,
0.40219223499298096,
-0.033993661403656006
],
[
0.35175731778144836,
0.1682579666376114,
-0.08913616836071014
],
[
0.6031206846237183,
0.07969216257333755,
-0.23125135898590088
],
[
0.26269492506980896,
0.11329908668994904,
0.0694684311747551
],
[
0.4756663143634796,
0.7287185192108154,
0.6136683821678162
],
[
0.46259304881095886,
0.17787575721740723,
-0.014456070028245449
],
[
0.1260392963886261,
0.13495081663131714,
0.7093657851219177
],
[
-0.08632407337427139,
-0.5560455918312073,
-0.32239770889282227
],
[
-0.2941822111606598,
-0.2076156735420227,
-0.056099019944667816
],
[
0.9206570982933044,
-0.840068519115448,
-0.4896291196346283
],
[
0.5834497213363647,
0.08359979093074799,
-0.19352014362812042
],
[
0.4967726469039917,
-0.03658992052078247,
0.24206602573394775
],
[
0.4167712926864624,
-0.11491014063358307,
0.2910909652709961
],
[
-0.5412591099739075,
-0.20731545984745026,
0.10811778903007507
],
[
-0.8021048903465271,
-1.3459144830703735,
0.12053003162145615
],
[
-0.13310933113098145,
0.19812490046024323,
-0.2314891368150711
],
[
-0.1668901890516281,
0.04796982929110527,
0.16211280226707458
],
[
-0.4474741816520691,
-0.0891314297914505,
-0.10995829850435257
],
[
-0.42528510093688965,
-0.00276578008197248,
0.3128059208393097
],
[
-0.29539191722869873,
-0.2773612439632416,
-0.06521157920360565
],
[
-0.07068035751581192,
0.6085768342018127,
-0.2001934051513672
],
[
-0.10044114291667938,
0.2463555634021759,
0.025379309430718422
],
[
-0.39753618836402893,
-0.33724310994148254,
-0.38157251477241516
],
[
-0.48080646991729736,
0.6999737024307251,
0.022413190454244614
],
[
-0.5495077967643738,
0.08202189207077026,
-0.03659471124410629
],
[
-0.23161733150482178,
-0.04353503882884979,
0.22503089904785156
],
[
0.0879577100276947,
-0.23181143403053284,
-0.1310880333185196
],
[
-0.11571241170167923,
-0.0564095601439476,
0.09931792318820953
],
[
-0.2611635625362396,
-0.10572054982185364,
-0.19793561100959778
]
]
| null | [
[
-44.033321380615234,
-1.5763599872589111,
-0.2211409956216812
],
[
-1.5763599872589111,
-29.9227352142334,
1.3735140562057495
],
[
-0.2211409956216812,
1.3735140562057495,
-32.165870666503906
]
]
| true | null | null | -208.180847 | null | 0.565127 | 1.571428 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:38:37 | 3938756245815211359446094264383604127039677408003510407595522081591692822729792308545687965566587275148906726668463483170985597644066744190420015193102113 | PO_3938756245815211359446094 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_0_17"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4084750464952623286403277611110300214654863083119513352097288327316607332960625431642195309785505111384171634743043340767394616533653987388964329631998823 | CO_4084750464952623286403277 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.007087999954819679,
1.4688489437103271,
2.0410540103912354
],
[
-0.04535200074315071,
4.331107139587402,
0.0010209999745711684
],
[
2.491352081298828,
1.4654229879379272,
2.044524908065796
],
[
-1.2626819610595703,
2.200701951980591,
0.006765000056475401
],
[
-1.2498379945755005,
3.612528085708618,
2.0328569412231445
],
[
1.262168049812317,
2.1769208908081055,
8.134093284606934
],
[
1.2437989711761475,
3.601016044616699,
2.0755178928375244
],
[
2.4920639991760254,
4.3336501121521,
4.076324939727783
],
[
-0.004867999814450741,
1.4566659927368164,
6.090763092041016
],
[
-0.010366999544203281,
4.314741134643555,
4.072124004364014
],
[
2.5019779205322266,
1.4429930448532104,
6.110558032989502
],
[
-1.2416119575500488,
2.179871082305908,
4.069032192230225
],
[
-1.2473230361938477,
3.6096630096435547,
6.0960869789123535
],
[
1.2614309787750244,
2.1661770343780518,
4.069881916046143
],
[
1.249184012413025,
3.587717056274414,
6.062795162200928
],
[
4.343839168548584,
0.1798350065946579,
0.7054049968719482
],
[
4.355040073394775,
0.14970999956130981,
7.423195838928223
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3813014934546557807454873227402470901518836900532361262406093767601975039368963635367213435465629595022209475849602592118695819470293298990923349758781221 | 1 | VASP | DFT-PBE | null | [
[
1.7601674795150757,
3.088602066040039,
3.2691550254821777
],
[
-8.95095443725586,
-0.5279413461685181,
-0.04541739076375961
],
[
-0.2089705467224121,
0.038419950753450394,
0.1203932985663414
],
[
-1.300673007965088,
3.2963130474090576,
-0.1178559735417366
],
[
-0.06736181676387787,
0.10193885117769241,
0.2928306758403778
],
[
-0.44529691338539124,
-1.114225149154663,
0.05673199146986008
],
[
-3.401068925857544,
-5.418702125549316,
8.035235404968262
],
[
0.23794052004814148,
-0.01424275990575552,
-0.09142695367336273
],
[
1.8460336923599243,
3.172886371612549,
-3.1858348846435547
],
[
-0.08420544862747192,
0.2694462537765503,
-0.024643490090966225
],
[
-0.33795949816703796,
0.19445611536502838,
-0.2703430652618408
],
[
-0.13655489683151245,
-0.03632726892828941,
-0.004697440192103386
],
[
-0.010201419703662395,
0.0023422399535775185,
-0.19870547950267792
],
[
0.18357811868190765,
-0.3704826533794403,
0.02367071993649006
],
[
-3.6503732204437256,
-5.67031717300415,
-8.439105987548828
],
[
7.133794784545898,
1.7679530382156372,
16.39422035217285
],
[
7.431865692138672,
1.2201817035675049,
-15.813404083251953
]
]
| null | [
[
22.50687026977539,
10.585930824279785,
0.11749999970197678
],
[
10.585930824279785,
26.086605072021484,
0.8962140083312988
],
[
0.11749999970197678,
0.8962140083312988,
69.84518432617188
]
]
| true | null | null | -102.892365 | null | 4.840469 | 17.966278 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:03:49 | 12905228950950952354409347166326905993487615559334442099626542439037396546643493938878447114973864182456017758476020047206576006251305645270356423263437685 | PO_1290522895095095235440934 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_dbPP_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 13031845335058415681795130364608025290308132723262168698841283525331105804552538828866093421288573544675944466916689796393585106186299434097736002428522737 | CO_1303184533505841568179513 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
4.659557819366455,
0,
0
],
[
1.3084139823913574,
3.237485885620117,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
3.358643054962158,
2.3529269695281982,
2.225994110107422
],
[
1.270324945449829,
1.6267750263214111,
13.02576732635498
],
[
2.3034000396728516,
0.5261660218238831,
3.7089710235595703
],
[
2.6407558917999268,
0.8661540150642395,
14.470626831054688
],
[
3.91444993019104,
0.3044619858264923,
2.450265884399414
],
[
0.6677849888801575,
0.15627199411392212,
11.416098594665527
],
[
1.253579020500183,
0.9577000141143799,
5.3298139572143555
],
[
2.748370885848999,
1.2929680347442627,
11.398859977722168
],
[
4.32839822769165,
1.3719300031661987,
6.611144065856934
],
[
3.164397954940796,
2.665447950363159,
12.889728546142578
],
[
3.0823869705200195,
1.9984780550003052,
5.217823028564453
],
[
4.138568878173828,
0.5435220003128052,
12.88401985168457
],
[
4.95594596862793,
2.657274007797241,
8.237598419189453
],
[
3.9630138874053955,
0.36538898944854736,
15.812844276428223
],
[
1.7803850173950195,
2.405025005340576,
6.806888103485107
],
[
2.215303897857666,
2.967223882675171,
14.708272933959961
],
[
1.1652530431747437,
1.3794829845428467,
15.777007102966309
],
[
2.3291029930114746,
0.3662309944629669,
6.9534220695495605
],
[
4.4748101234436035,
2.001275062561035,
14.33580207824707
],
[
2.9697089195251465,
1.7428679466247559,
8.324213981628418
],
[
2.5412731170654297,
0.7141119837760925,
0.954679012298584
],
[
5.041740894317627,
3.132189989089966,
5.276138782501221
],
[
1.8100939989089966,
2.906646966934204,
0.997177004814148
],
[
3.3943710327148438,
3.165134906768799,
9.891284942626953
],
[
1.6722140312194824,
2.6324450969696045,
3.665597915649414
],
[
4.7413330078125,
2.3839709758758545,
11.5880708694458
],
[
3.5577549934387207,
2.1053531169891357,
0.038575999438762665
],
[
1.3941420316696167,
2.0953500270843506,
9.917046546936035
],
[
0.8429170250892639,
1.4671579599380493,
1.95032799243927
],
[
0.7453740239143372,
0.5952600240707397,
8.33828353881836
],
[
4.54885721206665,
1.5932409763336182,
3.774838924407959
],
[
4.000256061553955,
0.9238359928131104,
9.7728910446167
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12356782296779449776902893520962923622967474528612477279086223823167838769285532673614152090133963301211094253457300514622266686390120890583438966901021128 | 1 | VASP | DFT-PBE | null | [
[
-0.8261313438415527,
-1.5604097843170166,
0.9241918325424194
],
[
3.4545929431915283,
-1.0907915830612183,
0.22240309417247772
],
[
0.10118123888969421,
0.7302557229995728,
-1.487734317779541
],
[
-0.5411214828491211,
0.26269862055778503,
-3.434537649154663
],
[
-4.7271270751953125,
-1.0794847011566162,
-3.459406614303589
],
[
2.0933642387390137,
2.2557859420776367,
-3.154600143432617
],
[
-3.2087268829345703,
-0.7475473284721375,
-0.19205540418624878
],
[
-0.8473930954933167,
-0.6722620129585266,
0.2743942439556122
],
[
1.3907644748687744,
0.38358187675476074,
3.567340135574341
],
[
1.434150218963623,
1.9960757493972778,
0.9127119183540344
],
[
-0.6128727197647095,
2.3322043418884277,
-1.9148801565170288
],
[
-3.1880686283111572,
0.4687556326389313,
4.836662769317627
],
[
-1.503761887550354,
1.2578634023666382,
1.2593425512313843
],
[
1.242792010307312,
-7.273458003997803,
-2.5616679191589355
],
[
-2.0852956771850586,
1.643445372581482,
-1.9258286952972412
],
[
-1.856446385383606,
-1.7030057907104492,
-2.8896517753601074
],
[
-0.988557755947113,
2.7899584770202637,
2.778660297393799
],
[
0.6163212060928345,
-3.3128910064697266,
-1.42510187625885
],
[
1.2439253330230713,
1.7803298234939575,
1.1319072246551514
],
[
-1.2440929412841797,
0.9132844805717468,
0.4018300473690033
],
[
-2.1908719539642334,
-1.3433831930160522,
3.9252798557281494
],
[
-0.25460413098335266,
-0.9690593481063843,
-0.5431358218193054
],
[
2.5741183757781982,
0.3346388339996338,
-2.009472608566284
],
[
1.0424777269363403,
-1.264954686164856,
-0.7349307537078857
],
[
5.311647415161133,
-1.272207260131836,
2.534698724746704
],
[
-2.585965156555176,
-1.4403579235076904,
-4.977984428405762
],
[
1.7374626398086548,
7.797486782073975,
0.24043136835098267
],
[
0.08148951083421707,
-2.1219429969787598,
-1.317703366279602
],
[
0.48621082305908203,
-0.23254266381263733,
0.5566719174385071
],
[
2.5699613094329834,
0.0031535099260509014,
0.4259917438030243
],
[
-0.6945061683654785,
0.5167260766029358,
4.158295631408691
],
[
1.9755189418792725,
0.6187392473220825,
3.8787131309509277
]
]
| null | [
[
277.9752502441406,
-15.567225456237793,
6.305294990539551
],
[
-15.56722354888916,
246.9353485107422,
28.87323570251465
],
[
6.305294990539551,
28.87323570251465,
298.8418273925781
]
]
| true | null | null | -166.892975 | null | 3.598933 | 7.992333 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:36:14 | 6954171641780788056389245591929699730512901905468256042220761362254505137930766638018594189295114082567506509653095418119687919810874964370831870148017886 | PO_6954171641780788056389245 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter1_1_mp-1183710_elastic_B222_dist03_1_1800_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11150277192747846660044393636184057661369075729949504829267787062436228664899155538876274443207010344405471042539532453583079809492256212860100799579057377 | CO_1115027719274784666004439 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
-0.06254299730062485,
1.8992780447006226,
2.39821195602417
],
[
0.08905000239610672,
4.29304313659668,
0.025665000081062317
],
[
2.393263101577759,
1.569108009338379,
2.103656053543091
],
[
-1.2700090408325195,
2.2535760402679443,
0.05250199884176254
],
[
-1.097269058227539,
3.4765870571136475,
2.2101290225982666
],
[
1.3142449855804443,
2.2379229068756104,
8.111601829528809
],
[
1.2188470363616943,
3.648798942565918,
2.1454219818115234
],
[
2.390005111694336,
4.285356044769287,
4.109437942504883
],
[
-0.0844390019774437,
1.5068340301513672,
6.00482702255249
],
[
-0.09168899804353714,
4.181856155395508,
4.028800010681152
],
[
2.4780850410461426,
1.3847650289535522,
6.16066312789917
],
[
-1.216452956199646,
2.1757009029388428,
4.117031097412109
],
[
-1.0601099729537964,
3.4976930618286133,
5.914719104766846
],
[
1.344169020652771,
2.066642999649048,
4.067705154418945
],
[
0.9312679767608643,
3.378861904144287,
5.616072177886963
],
[
0.24121899902820587,
0.3935610055923462,
0.7855619788169861
],
[
2.460660934448242,
4.019509792327881,
7.300696849822998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13025223046946227208222993515802680481647904871196983158866580129187144368402591435667367738320535805655504750571752112265996451882057358370466377147184094 | 1 | VASP | DFT-PBE | null | [
[
2.426283836364746,
-6.523311138153076,
-2.2468669414520264
],
[
-0.13852627575397491,
0.5326344966888428,
-0.01321807038038969
],
[
0.605139970779419,
-1.2598135471343994,
-1.2122890949249268
],
[
0.3737630248069763,
-0.7252800464630127,
-0.04796814173460007
],
[
-4.244935035705566,
5.04707670211792,
-1.610790729522705
],
[
-0.41119566559791565,
-0.2411910444498062,
0.0490049310028553
],
[
1.4838606119155884,
1.3200407028198242,
-0.5080420970916748
],
[
1.1406508684158325,
0.5626502633094788,
-0.5486918687820435
],
[
0.30877700448036194,
-2.275519847869873,
0.5759104490280151
],
[
-0.12659338116645813,
3.660672426223755,
-1.846535325050354
],
[
0.10721637308597565,
0.262336403131485,
0.04924799129366875
],
[
-2.7012484073638916,
-1.6168261766433716,
1.3720937967300415
],
[
-3.444456100463867,
1.0557174682617188,
1.1645029783248901
],
[
0.9632344245910645,
-1.7310876846313477,
-0.3090076148509979
],
[
4.973372936248779,
1.7464767694473267,
4.985871315002441
],
[
0.8381823897361755,
2.1362855434417725,
5.195188999176025
],
[
-2.1541106700897217,
-1.9502822160720825,
-5.048673152923584
]
]
| null | [
[
25.93423080444336,
-3.772702932357788,
-1.3931080102920532
],
[
-3.772702932357788,
28.702720642089844,
2.3311970233917236
],
[
-1.3931080102920532,
2.3311970233917236,
40.87031555175781
]
]
| true | null | null | -110.70845 | null | 3.292787 | 7.313607 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:22:58 | 2752004582809429333973206578786007928141730324873921724770787571955090255490974674770808319022515241272626531907237235734389392261204556402329387781386635 | PO_2752004582809429333973206 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbP2_0"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4035830622943560265521793252449210988288917234148291025919130530623383260997660493644323279214922585207921208782713752770208069212089295371785065988560144 | CO_4035830622943560265521793 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
0,
0,
10.564554214477539
]
]
| [
[
1.218356966972351,
-0.5951989889144897,
0.9279940128326416
],
[
1.3792970180511475,
-0.8107879757881165,
5.186595916748047
],
[
2.403791904449463,
1.607010006904602,
1.0586999654769897
],
[
2.493607997894287,
1.392611026763916,
5.145593166351318
],
[
2.4069929122924805,
-2.740062952041626,
0.8666560053825378
],
[
2.5497379302978516,
-2.8086140155792236,
5.15408182144165
],
[
3.6743741035461426,
-0.5323830246925354,
0.925212025642395
],
[
3.8393518924713135,
-0.7435830235481262,
5.197904109954834
],
[
1.2267810106277466,
0.6050019860267639,
2.981471061706543
],
[
1.2885149717330933,
0.6956830024719238,
7.068963050842285
],
[
2.4267170429229736,
2.8707830905914307,
3.0917410850524902
],
[
2.535170078277588,
2.866487979888916,
7.139864921569824
],
[
2.5202760696411133,
-1.6058460474014282,
2.922027111053467
],
[
2.3865439891815186,
-1.487328052520752,
7.169665813446045
],
[
3.6822500228881836,
0.6759009957313538,
2.993138074874878
],
[
3.7660601139068604,
0.6103249788284302,
7.183064937591553
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6207930699942625254109748360501071303607671952404433871599282288083030594163254143233343871680695149380833082245173876978903217389019744722820607490876106 | 1 | VASP | DFT-PBE | null | [
[
-0.09170754253864288,
-0.17548786103725433,
0.42032843828201294
],
[
-0.7602344155311584,
0.720519483089447,
-0.7738220691680908
],
[
0.011737260036170483,
-0.22288325428962708,
0.07786834985017776
],
[
0.5055209994316101,
-0.0031863499898463488,
-0.11323238909244537
],
[
0.1861584484577179,
-0.2947920858860016,
0.4733828008174896
],
[
-0.12211029976606369,
-1.0715259313583374,
-0.1995541900396347
],
[
0.04867947846651077,
-0.44795650243759155,
0.444187194108963
],
[
-0.31309354305267334,
0.30082687735557556,
-0.2409282922744751
],
[
0.06318239867687225,
0.23659829795360565,
0.1553891897201538
],
[
-0.13074597716331482,
0.23775404691696167,
0.29603493213653564
],
[
0.40396997332572937,
-0.14809191226959229,
-0.4178089201450348
],
[
-0.4352110028266907,
-0.4663291275501251,
-0.04046209156513214
],
[
-0.343988299369812,
0.959952175617218,
0.1520312875509262
],
[
1.1284905672073364,
-0.1436343491077423,
0.1501939743757248
],
[
-0.010136130265891552,
0.11574035882949829,
0.01878870092332363
],
[
-0.14131684601306915,
0.40220192074775696,
-0.4022787809371948
]
]
| null | [
[
-7.744888782501221,
-0.7452269792556763,
-0.008457999676465988
],
[
-0.7452269792556763,
-6.01085090637207,
2.2740941047668457
],
[
-0.008457999676465988,
2.2740941047668457,
-11.949174880981445
]
]
| true | null | null | -106.404999 | null | 0.634256 | 1.302269 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:54:32 | 12086179590804259913589136601110236071482377569317634136416568468919686577420653598664654451008657574325076688996788680117527182386177450293825955172306733 | PO_1208617959080425991358913 | {"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"} | MD_1054558368679942546114670 | null | [
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_4_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5039174646200842794201925058910826214580194309489545724154835051363318359301754750225842802903777250979342369657616842310098067892657268553153227885661908 | CO_5039174646200842794201925 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
4.851562976837158,
0,
16.171876907348633
]
]
| [
[
5.007012844085693,
0.11903899908065796,
4.065924167633057
],
[
5.012197017669678,
0.049862999469041824,
12.103795051574707
],
[
3.763439893722534,
-2.008281946182251,
4.009175777435303
],
[
6.3738861083984375,
2.3111860752105713,
12.084053039550781
],
[
3.708878993988037,
2.2742979526519775,
4.025548934936523
],
[
6.365084171295166,
-2.1760120391845703,
12.109505653381348
],
[
2.3963589668273926,
0.16846099495887756,
4.021420955657959
],
[
7.544181823730469,
0.1259240061044693,
12.076263427734375
],
[
3.881974935531616,
3.521362066268921,
6.057758808135986
],
[
6.1424150466918945,
-0.8400949835777283,
14.093364715576172
],
[
5.080838203430176,
-2.8917880058288574,
6.083583831787109
],
[
7.332036972045898,
1.3893580436706543,
14.275985717773438
],
[
5.083148956298828,
1.3505439758300781,
6.1160969734191895
],
[
7.319914817810059,
-3.002963066101074,
14.122686386108398
],
[
3.794264078140259,
-0.752610981464386,
6.081371784210205
],
[
8.667641639709473,
-0.7989460229873657,
14.12466812133789
],
[
2.424345016479492,
4.129329204559326,
0.016170000657439232
],
[
5.05707311630249,
0.003944000229239464,
8.067434310913086
],
[
8.448432922363281,
-2.1666419506073,
16.079952239990234
],
[
3.7841711044311523,
-2.182581901550293,
8.057048797607422
],
[
3.676172971725464,
1.9099429845809937,
0.03889799863100052
],
[
3.8225479125976562,
2.0435729026794434,
8.099140167236328
],
[
7.174027919769287,
-0.12817999720573425,
16.16156768798828
],
[
2.4973130226135254,
-0.07949399948120117,
8.072244644165039
],
[
1.2025610208511353,
0.8181610107421875,
2.0313448905944824
],
[
6.296014785766602,
0.8089659810066223,
10.205144882202148
],
[
2.3244969844818115,
2.9453370571136475,
2.0191268920898438
],
[
5.180903911590576,
-1.3951729536056519,
10.096782684326172
],
[
2.3012349605560303,
-1.3976869583129883,
2.0938360691070557
],
[
5.19740104675293,
2.993001937866211,
10.088949203491211
],
[
3.659787893295288,
0.7013000249862671,
2.1096949577331543
],
[
3.8471899032592773,
0.7970420122146606,
10.061474800109863
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7481540129406157736824562230537215258831436263456759351172762061097656177137383280445954284227602161132054257749339084868554844406182286300887290051559881 | 1 | VASP | DFT-PBE | null | [
[
-0.32950401306152344,
-0.1835336834192276,
-0.07211931049823761
],
[
0.5170432925224304,
-0.13662272691726685,
-0.025997819378972054
],
[
-0.6381087303161621,
-0.2435673475265503,
0.4905717074871063
],
[
-0.3375793695449829,
-0.6769698858261108,
0.35185495018959045
],
[
0.026505419984459877,
-0.3849591314792633,
0.29851236939430237
],
[
-0.1809404343366623,
0.6538431644439697,
-0.27348649501800537
],
[
0.4831694960594177,
-0.5667217373847961,
0.40992048382759094
],
[
-0.19452078640460968,
-0.48530879616737366,
0.5147829055786133
],
[
-0.5520291924476624,
0.25539493560791016,
0.18138355016708374
],
[
0.01333346962928772,
0.21721774339675903,
0.41383177042007446
],
[
-0.15431411564350128,
-0.03407092019915581,
-0.014844110235571861
],
[
0.01289466954767704,
-0.3487774431705475,
-1.0872797966003418
],
[
-0.007007820066064596,
0.4637867212295532,
-0.5636302828788757
],
[
0.3949938118457794,
0.2063654661178589,
0.39708733558654785
],
[
0.23381681740283966,
0.12993553280830383,
-0.0855705663561821
],
[
-0.6652700304985046,
0.31080806255340576,
0.08254823833703995
],
[
0.2664727568626404,
0.8010357618331909,
-0.29892098903656006
],
[
0.04699268937110901,
-0.649808943271637,
0.12296929210424423
],
[
0.12628987431526184,
-0.5899387001991272,
0.7249371409416199
],
[
0.45960402488708496,
0.037560440599918365,
0.31264081597328186
],
[
0.010334379971027374,
0.7590238451957703,
0.09595692902803421
],
[
-0.24225352704524994,
0.7953723669052124,
-0.3541432023048401
],
[
0.3919374644756317,
0.2104615718126297,
0.14129120111465454
],
[
0.177371546626091,
0.5231021046638489,
0.09500455856323242
],
[
-0.532925546169281,
-0.21286076307296753,
-0.33552226424217224
],
[
0.235599085688591,
-0.15967458486557007,
-0.991845965385437
],
[
0.6496583223342896,
-0.3141615390777588,
0.07217924296855927
],
[
-0.22108830511569977,
0.13539083302021027,
-0.0451960489153862
],
[
0.5258209705352783,
-0.05692287161946297,
-0.6336336135864258
],
[
-0.6132004261016846,
-0.3547230660915375,
0.23975573480129242
],
[
0.06839047372341156,
0.21010218560695648,
-0.5573460459709167
],
[
0.028495989739894867,
-0.3094182014465332,
0.3945639133453369
]
]
| null | [
[
-2.211560010910034,
0.3852750062942505,
0.6856380105018616
],
[
0.3852750062942505,
3.547184944152832,
-0.846422016620636
],
[
0.6856380105018616,
-0.846422016620636,
3.174048900604248
]
]
| true | null | null | -223.607986 | null | 0.664447 | 1.141924 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:08:54 | 723974280918187955532957713069402150635810101532521360902294081756241720272648942040985446532312713487568600243805091051512935917410814981586541827132059 | PO_7239742809181879555329577 | {"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"} | MD_5400386851347773166444329 | null | [
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_10_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 7942779413205908721110447533125323311992144317827436777181532833017446860189310588802125289690231465116866288173643395062312704539251127995175234766741531 | CO_7942779413205908721110447 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
-2.41999888420105,
0,
8.066661834716797
]
]
| [
[
1.2360620498657227,
-0.6719499826431274,
2.9989359378814697
],
[
1.4273560047149658,
-0.8259400129318237,
7.073476791381836
],
[
2.334683895111084,
1.5324360132217407,
3.122344970703125
],
[
0.007426000200212002,
-2.960210084915161,
7.085957050323486
],
[
2.3428449630737305,
-2.758009910583496,
2.9744250774383545
],
[
0.08163300156593323,
1.3393529653549194,
7.071966171264648
],
[
3.733423948287964,
-0.5010409951210022,
3.0413339138031006
],
[
-1.0525039434432983,
-0.7063689827919006,
7.034337043762207
],
[
1.1632590293884277,
0.6661869883537292,
0.9938459992408752
],
[
1.282533049583435,
0.7500069737434387,
5.02782678604126
],
[
2.482686996459961,
2.7501139640808105,
1.0192890167236328
],
[
0.04213299974799156,
-1.348755955696106,
5.11570405960083
],
[
2.478593111038208,
-1.5254089832305908,
0.9990460276603699
],
[
2.546663999557495,
-1.4596290588378906,
4.960022926330566
],
[
3.592921018600464,
0.6225860118865967,
0.9948269724845886
],
[
1.3081320524215698,
-3.566338062286377,
5.019958972930908
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 684044704622756240576033110874893923034932305700149041432384547077645424609366596068604015803789775875743610921969477740957013853711868682554232084733993 | 1 | VASP | DFT-PBE | null | [
[
-0.40526556968688965,
0.21593528985977173,
0.14432424306869507
],
[
-0.15917395055294037,
0.11041709035634995,
-0.07568998634815216
],
[
0.29454922676086426,
0.2177654653787613,
-0.603986918926239
],
[
0.38670650124549866,
0.108138307929039,
-0.24077634513378143
],
[
0.7543468475341797,
-0.43876925110816956,
0.09460760653018951
],
[
-0.04856457933783531,
0.6265941262245178,
-0.26712292432785034
],
[
-0.028312139213085175,
-1.3798352479934692,
-0.07977159321308136
],
[
-1.0531176328659058,
-0.47426292300224304,
0.411040335893631
],
[
-0.09762357175350189,
-0.10090654343366623,
0.2446785271167755
],
[
-0.044848259538412094,
-0.17398786544799805,
0.26677554845809937
],
[
-0.02468637004494667,
0.7117545008659363,
0.04669111967086792
],
[
0.20705029368400574,
-0.5453445315361023,
-0.6391085386276245
],
[
-0.09071914106607437,
0.2892284393310547,
-0.2378138303756714
],
[
0.15698964893817902,
0.41726383566856384,
0.5307603478431702
],
[
0.6274281740188599,
0.21013115346431732,
0.01419139001518488
],
[
-0.4746926426887512,
0.20603761076927185,
0.3912298083305359
]
]
| null | [
[
-2.7332160472869873,
0.26875099539756775,
-1.007431983947754
],
[
0.26875099539756775,
0.1379449963569641,
-0.5055990219116211
],
[
-1.007431983947754,
-0.5055990219116211,
0.3637329936027527
]
]
| true | null | null | -111.879906 | null | 0.662793 | 1.382429 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:32:22 | 8672576328362679574722542873187849872954521710978906476952874416994460370574431025192799442795482955153785777031238542000702189425278332143877388689709048 | PO_8672576328362679574722542 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_11_13"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10887158219135509795907998662723709941541265620060074687938029327069640816891818713866195853955388049451665230082690801013431009545033335455170261677708731 | CO_1088715821913550979590799 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
-1.2994450330734253
],
[
2.500783920288086,
4.331483840942383,
1.2994450330734253
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.2334480285644531,
-0.6121190190315247,
2.893444061279297
],
[
1.2402050495147705,
-0.6093649864196777,
6.926817893981934
],
[
2.4988059997558594,
1.5358010530471802,
3.593730926513672
],
[
2.498713970184326,
1.5358129739761353,
7.625583171844482
],
[
2.4992411136627197,
-2.743849039077759,
2.181670904159546
],
[
2.4978649616241455,
-2.7526979446411133,
6.21211576461792
],
[
3.768800973892212,
-0.6001740097999573,
2.8933069705963135
],
[
3.772296905517578,
-0.6102060079574585,
6.925107002258301
],
[
1.230841040611267,
0.6058909893035889,
1.1437900066375732
],
[
1.2338509559631348,
0.6124789714813232,
5.175993919372559
],
[
2.5026700496673584,
2.7433249950408936,
1.8504140377044678
],
[
2.496973991394043,
2.7498838901519775,
5.8868088722229
],
[
2.5045909881591797,
-1.5398880243301392,
0.4365859925746918
],
[
2.501296043395996,
-1.532649040222168,
4.476430892944336
],
[
3.766077995300293,
0.6080060005187988,
1.1368279457092285
],
[
3.766874074935913,
0.6097469925880432,
5.1746649742126465
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1962345289369029024207546705054947688763923506055452252594247228584932262089767086871410065777809951837945147987557231447272894544874611767267002123338733 | 1 | VASP | DFT-PBE | null | [
[
-0.23878346383571625,
-0.41190823912620544,
-0.15245099365711212
],
[
-0.2669365406036377,
-0.4074675142765045,
-0.18983794748783112
],
[
-0.010034429840743542,
-0.33050525188446045,
-0.35833269357681274
],
[
-0.020220700651407242,
-0.34949496388435364,
-0.349330335855484
],
[
0.0068414597772061825,
-0.691646933555603,
0.2798088788986206
],
[
0.034538090229034424,
-0.6745753288269043,
0.25307023525238037
],
[
0.22449882328510284,
-0.44995567202568054,
-0.1484929621219635
],
[
0.23574374616146088,
-0.418102502822876,
-0.17963221669197083
],
[
-0.21644176542758942,
0.42997005581855774,
0.12699362635612488
],
[
-0.2652168869972229,
0.4045509994029999,
0.17444628477096558
],
[
0.007630540058016777,
0.6953915357589722,
-0.25930142402648926
],
[
0.0208097193390131,
0.6880415678024292,
-0.2661292254924774
],
[
0.004926580004394054,
0.3369157612323761,
0.36722227931022644
],
[
0.007570879999548197,
0.34500524401664734,
0.3496980369091034
],
[
0.2391951084136963,
0.4020516872406006,
0.17726010084152222
],
[
0.2358807772397995,
0.43164190649986267,
0.1749463975429535
]
]
| null | [
[
7.572388172149658,
-0.036322999745607376,
0.05338500067591667
],
[
-0.036322999745607376,
3.7874090671539307,
-33.681636810302734
],
[
0.05338500067591667,
-33.681636810302734,
23.559432983398438
]
]
| true | null | null | -107.123009 | null | 0.563341 | 0.746134 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:01:27 | 3346675129922801970948538755334092794684793792202151826012070939096011127205767905559336008022894015455636996869999643507403367356587960035549242301488595 | PO_3346675129922801970948538 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_8_16"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4823803455711660477640511678454846406907261477837440737712219476913494825386874267841571860744577806835510924814188450967091641903444045846442516659103475 | CO_4823803455711660477640511 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
2.11263108253479
],
[
0,
0,
7.0421037673950195
]
]
| [
[
6.8223748207092285,
0.1891160011291504,
0.17084799706935883
],
[
0.17604100704193115,
0.30502501130104065,
3.4185659885406494
],
[
6.901295185089111,
3.40059494972229,
6.971980094909668
],
[
0.11719699949026108,
3.2372679710388184,
3.5942370891571045
],
[
3.6148300170898438,
0.4006330072879791,
7.010496139526367
],
[
3.446871042251587,
0.6700599789619446,
3.54115891456604
],
[
3.6763670444488525,
3.29951810836792,
6.896430015563965
],
[
3.6576919555664062,
3.294110059738159,
3.6130340099334717
],
[
6.959986209869385,
1.8442000150680542,
1.854212999343872
],
[
0.07052599638700485,
2.008737087249756,
5.212396144866943
],
[
6.97792387008667,
4.970101833343506,
1.8736300468444824
],
[
0.30300000309944153,
4.794197082519531,
5.310591220855713
],
[
3.388176918029785,
2.163628101348877,
1.5607359409332275
],
[
3.501952886581421,
1.9903759956359863,
5.4292120933532715
],
[
3.4446051120758057,
4.580424785614014,
1.842437982559204
],
[
3.3202269077301025,
5.0636677742004395,
5.320364952087402
],
[
1.798678994178772,
0.5570459961891174,
1.4488849639892578
],
[
1.9014370441436768,
0.4721260070800781,
5.539429187774658
],
[
1.5908420085906982,
3.2729389667510986,
1.7621610164642334
],
[
1.8769049644470215,
3.332930088043213,
5.087323188781738
],
[
5.267697811126709,
0.3662869930267334,
1.8930219411849976
],
[
5.238306999206543,
0.2151940017938614,
5.249495029449463
],
[
5.379326820373535,
3.2514359951019287,
1.8058099746704102
],
[
5.2289252281188965,
3.670306921005249,
5.290104866027832
],
[
1.4784250259399414,
2.123373031616211,
6.997069835662842
],
[
1.7403620481491089,
1.7823790311813354,
3.3947510719299316
],
[
1.781775951385498,
4.576578140258789,
7.154807090759277
],
[
1.8310209512710571,
4.727221965789795,
3.4310760498046875
],
[
5.318911075592041,
1.941398024559021,
6.961903095245361
],
[
5.5043559074401855,
2.008963108062744,
3.6800639629364014
],
[
5.1613569259643555,
5.0912699699401855,
7.12017822265625
],
[
5.196271896362305,
4.904141902923584,
3.363568067550659
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 918858496256243255195828078086922729408497945612038461652276243555928027948481012671537840179271626355756545353997625775819207443524903252941752670326146 | 1 | VASP | DFT-PBE | null | [
[
0.5122681856155396,
-1.1571632623672485,
-0.8648390173912048
],
[
-0.855139970779419,
-3.171764612197876,
1.1855543851852417
],
[
-1.4366270303726196,
2.8092000484466553,
1.7307708263397217
],
[
-0.25157320499420166,
5.410910129547119,
-2.048625946044922
],
[
0.36101219058036804,
-2.558079957962036,
1.037749171257019
],
[
2.3232452869415283,
-2.9676930904388428,
-0.41466644406318665
],
[
-1.1937319040298462,
5.154895782470703,
1.1671340465545654
],
[
-0.7617059350013733,
-0.04424773156642914,
-0.2255147248506546
],
[
0.3613134026527405,
-1.6544549465179443,
-1.7921348810195923
],
[
-1.0568186044692993,
-4.076581954956055,
2.344517469406128
],
[
0.23885896801948547,
1.3676252365112305,
-0.7011591196060181
],
[
-1.8019014596939087,
3.654082775115967,
-0.3285351097583771
],
[
1.8279204368591309,
-3.270907402038574,
1.942905306816101
],
[
1.6256130933761597,
-3.785522937774658,
-2.5108814239501953
],
[
0.6016630530357361,
3.0399529933929443,
-1.5160367488861084
],
[
0.5262323021888733,
2.381598949432373,
-0.22836017608642578
],
[
0.08394204080104828,
-3.5860116481781006,
0.6376571655273438
],
[
-1.4254199266433716,
-2.869548797607422,
-1.0536834001541138
],
[
-1.1686540842056274,
1.7160332202911377,
1.6181074380874634
],
[
0.402028888463974,
0.4417712390422821,
1.1246205568313599
],
[
-1.5086734294891357,
-1.3744810819625854,
0.3637690544128418
],
[
0.6184988617897034,
0.06644876301288605,
-0.3099474012851715
],
[
-0.8094192147254944,
2.1130499839782715,
-0.8738545775413513
],
[
1.2924442291259766,
0.6522220969200134,
-0.2928205132484436
],
[
2.3291049003601074,
-2.3089327812194824,
-0.7116987109184265
],
[
0.1175726130604744,
-0.3887575566768646,
1.1374764442443848
],
[
0.4227185845375061,
3.2986536026000977,
-1.1762487888336182
],
[
-0.06840945780277252,
3.9599432945251465,
-0.5364254117012024
],
[
0.7942311763763428,
-2.642890691757202,
0.11097995191812515
],
[
-3.2180168628692627,
-3.6527082920074463,
0.1797071397304535
],
[
0.2851301431655884,
0.5485312342643738,
0.36941394209861755
],
[
0.8320544362068176,
2.8934144973754883,
0.6330073475837708
]
]
| null | [
[
72.96183013916016,
-0.47999799251556396,
0.7021719813346863
],
[
-0.47999900579452515,
73.73233795166016,
-0.8206729888916016
],
[
0.7021719813346863,
-0.8206729888916016,
70.1335678100586
]
]
| true | null | null | -204.625778 | null | 3.005901 | 5.791209 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:47:59 | 8920336160508670130542658774561028255090983542633462981855345989288522502018160812756263910878378436259649920111908658879394282788380039346621207934680905 | PO_8920336160508670130542658 | {"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"} | MD_4769414187976683966140502 | null | [
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_8_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 8631750281757992882736778860911618022688821545466801008028249824643520613996156726163977284607194813616805392590511889282419916232533450770575869434574540 | CO_8631750281757992882736778 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
5.0015668869018555,
0,
0
],
[
-2.5007829666137695,
4.331484794616699,
0
],
[
0,
0,
10.486660957336426
]
]
| [
[
0.5699610114097595,
2.299659013748169,
2.867471933364868
],
[
0.6580730080604553,
2.1463239192962646,
9.14100170135498
],
[
1.3658770322799683,
0.48653799295425415,
1.7217520475387573
],
[
0.5346400141716003,
3.205683946609497,
1.1254489421844482
],
[
2.8999009132385254,
2.6851089000701904,
2.209980010986328
],
[
2.422400951385498,
2.3759279251098633,
7.858022212982178
],
[
4.143898010253906,
0.46216899156570435,
2.8586010932922363
],
[
1.47455894947052,
0.2922059893608093,
7.603562831878662
],
[
3.9936580657958984,
0.16528500616550446,
8.391363143920898
],
[
0.9363399744033813,
0.6988289952278137,
4.337985038757324
],
[
-0.29061201214790344,
1.1111730337142944,
0.5254150032997131
],
[
3.9703359603881836,
0.7104629874229431,
6.175154209136963
],
[
2.9136528968811035,
2.8758978843688965,
10.044490814208984
],
[
-0.7614589929580688,
3.1641409397125244,
6.164278984069824
],
[
2.3975260257720947,
0.47521600127220154,
10.182609558105469
],
[
2.7806460857391357,
2.8342978954315186,
4.2994890213012695
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4919036600453853238492106017943416894192298679741890696392953738837482737679729586992877361390617677076571526457450926555495739877332918136153818967235506 | 1 | VASP | DFT-PBE | null | [
[
-0.4505983293056488,
0.3811718225479126,
3.0534303188323975
],
[
-1.0503360033035278,
0.6467713713645935,
0.4693910777568817
],
[
0.992695152759552,
-0.6351373195648193,
1.3319456577301025
],
[
0.875984787940979,
1.001279354095459,
-3.0335583686828613
],
[
0.3829623758792877,
-0.6877831220626831,
-1.5524998903274536
],
[
1.6611932516098022,
-0.18589666485786438,
-1.0758000612258911
],
[
-0.5215136408805847,
-0.3182341158390045,
0.05684414878487587
],
[
-0.3744087219238281,
0.6202669143676758,
1.217830777168274
],
[
0.16125550866127014,
0.10975286364555359,
0.44905269145965576
],
[
0.547368049621582,
-0.5068275928497314,
1.2550493478775024
],
[
-1.7041093111038208,
-0.49888181686401367,
-1.0847052335739136
],
[
0.04600398987531662,
0.2613697052001953,
-0.19680780172348022
],
[
0.1943742036819458,
0.40106940269470215,
0.22052083909511566
],
[
0.06062249094247818,
-1.0564433336257935,
-1.2179049253463745
],
[
-0.428035169839859,
0.8017067313194275,
-1.2742748260498047
],
[
-0.39472490549087524,
-0.33378106355667114,
1.3830318450927734
]
]
| null | [
[
-31.350143432617188,
0.06160400062799454,
-1.202976942062378
],
[
0.06160400062799454,
-25.430999755859375,
-3.0729880332946777
],
[
-1.202976942062378,
-3.0729880332946777,
-15.999007225036621
]
]
| true | null | null | -95.254745 | null | 1.549551 | 3.312459 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:10 | 10280919880724501877150261183354195601630397118375323243751072506196737985842470192927086138482912699238422376435640970305132779104055162714415317570099643 | PO_1028091988072450187715026 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_4_1800_6"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 1352434719031696554709131740524371786602805862790622439948303758496524239072693392603516401844808743879694356413192260198907105943938071873970171135979251 | CO_1352434719031696554709131 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
4.851562976837158,
0,
16.171876907348633
]
]
| [
[
4.900369167327881,
0.09291999787092209,
4.1001200675964355
],
[
5.072350978851318,
0.030851000919938087,
12.085161209106445
],
[
3.7126309871673584,
-2.0936279296875,
4.031447887420654
],
[
6.323441028594971,
2.1894121170043945,
12.093811988830566
],
[
3.717371940612793,
2.2479159832000732,
4.0401201248168945
],
[
6.321866035461426,
-2.00020694732666,
12.134754180908203
],
[
2.4437460899353027,
0.05583300068974495,
4.044508934020996
],
[
7.5713701248168945,
0.0439319983124733,
12.102204322814941
],
[
6.357566833496094,
-0.7135999798774719,
6.1315717697143555
],
[
6.122937202453613,
-0.7505300045013428,
14.11929702758789
],
[
5.056938171386719,
-2.8568310737609863,
6.11641788482666
],
[
7.375895977020264,
1.3353359699249268,
14.202312469482422
],
[
5.08951997756958,
1.418915033340454,
6.021306991577148
],
[
7.195352077484131,
-2.9897069931030273,
14.233717918395996
],
[
3.8206980228424072,
-0.7231510281562805,
6.026247024536133
],
[
8.697333335876465,
-0.856249988079071,
14.163183212280273
],
[
4.872467994689941,
-0.06009199842810631,
0.05426499992609024
],
[
5.159770965576172,
-0.04023199900984764,
8.037214279174805
],
[
8.493691444396973,
-2.208815097808838,
16.1478214263916
],
[
3.885740041732788,
-2.1823489665985107,
8.08603286743164
],
[
8.591095924377441,
2.025768995285034,
16.12236213684082
],
[
3.7337749004364014,
2.0971579551696777,
8.094121932983398
],
[
7.192710876464844,
-0.06265699863433838,
16.13023567199707
],
[
2.497220039367676,
0.033925000578165054,
8.154067993164062
],
[
1.181401014328003,
0.7661160230636597,
2.0280330181121826
],
[
6.272953033447266,
0.7997810244560242,
10.050315856933594
],
[
2.317152976989746,
2.9033238887786865,
2.016616106033325
],
[
5.202516078948975,
-1.3823779821395874,
10.015953063964844
],
[
2.328352928161621,
-1.493219017982483,
2.0073649883270264
],
[
5.1415300369262695,
2.8788950443267822,
10.144667625427246
],
[
3.7090539932250977,
0.7411789894104004,
2.103395938873291
],
[
3.848097085952759,
0.7523829936981201,
10.08323860168457
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9391978066710524606927167790433793811060538578241712039126634514020618441853892548013830841548348381305284076849701291960577332904233251363724962246339100 | 1 | VASP | DFT-PBE | null | [
[
0.5703969597816467,
-0.38469740748405457,
-0.5148099064826965
],
[
-0.34789103269577026,
0.3548562526702881,
0.0786534994840622
],
[
-0.03201330080628395,
-0.14416027069091797,
-0.01220874022692442
],
[
0.054999638348817825,
-0.15312069654464722,
0.18137896060943604
],
[
-0.29124337434768677,
-0.08049566298723221,
0.28400883078575134
],
[
-0.0865064263343811,
-1.0863224267959595,
-0.18953432142734528
],
[
-0.08287429064512253,
-0.031669728457927704,
0.011626020073890686
],
[
0.06461694836616516,
0.2377368062734604,
0.10296282172203064
],
[
-0.0933924987912178,
-0.23656368255615234,
-0.6278420090675354
],
[
0.028722969815135002,
-0.018383579328656197,
0.3816130459308624
],
[
0.13388925790786743,
-0.2114548534154892,
-0.6387543082237244
],
[
-0.6810511350631714,
0.19381625950336456,
-0.6311843991279602
],
[
-0.28162941336631775,
0.37916040420532227,
0.6255110502243042
],
[
1.4797722101211548,
0.16865545511245728,
-1.1308523416519165
],
[
-0.21501410007476807,
0.11763510853052139,
0.652073860168457
],
[
-0.7444355487823486,
0.1398889273405075,
-0.25439634919166565
],
[
0.4103466868400574,
-0.2148207128047943,
-0.11381871998310089
],
[
-1.1947473287582397,
0.5190081000328064,
0.012453489936888218
],
[
0.3672843873500824,
-0.06178219988942146,
0.15497539937496185
],
[
-1.0547164678573608,
0.6728030443191528,
-0.1788308173418045
],
[
-0.9391222596168518,
0.7290761470794678,
0.8130514025688171
],
[
1.4042333364486694,
0.08058567345142365,
-0.3789357542991638
],
[
0.5537542104721069,
0.014143009670078754,
0.5690011978149414
],
[
1.0219861268997192,
-0.7811746001243591,
-0.41224682331085205
],
[
0.07742377370595932,
-0.5349838137626648,
0.028282530605793
],
[
0.6450155377388,
-0.3158634901046753,
0.7321354150772095
],
[
0.6848057508468628,
-0.1021651104092598,
0.11032967269420624
],
[
-0.8281058073043823,
-0.1460038274526596,
0.9728580117225647
],
[
0.45430248975753784,
0.8033620119094849,
0.0565132200717926
],
[
-0.18732665479183197,
0.4839523136615753,
-0.3749956786632538
],
[
-0.7180610299110413,
-0.23235486447811127,
-0.5811508893966675
],
[
-0.17291159927845,
-0.1586281806230545,
0.27217990159988403
]
]
| null | [
[
0.05048099905252457,
0.07058499753475189,
-0.11628899723291397
],
[
0.07058499753475189,
2.259150981903076,
0.0284000001847744
],
[
-0.11628899723291397,
0.0284000001847744,
2.7740120887756348
]
]
| true | null | null | -223.593201 | null | 0.793612 | 1.870026 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:42:59 | 3233273854822640340429523317293425761101471817910627935721477925321688429110807982924268777163290768375857891604591142873787801800788261209417033291253582 | PO_3233273854822640340429523 | {"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"} | MD_5400386851347773166444329 | null | [
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_10_0"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 7020397521762368672573987627039891113437537646088816055944806010005425512158087036411877564852378764474269608119877444665558413380462498922061919740307284 | CO_7020397521762368672573987 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.005607000086456537,
1.710216999053955,
2.1426639556884766
],
[
0.09241800010204315,
4.293153762817383,
0.009448000229895115
],
[
2.4052789211273193,
1.5671550035476685,
2.1011860370635986
],
[
-1.2731759548187256,
2.24537992477417,
0.04972799867391586
],
[
-1.1009730100631714,
3.505995035171509,
2.1285929679870605
],
[
1.3292180299758911,
2.2582240104675293,
8.103399276733398
],
[
1.1356799602508545,
3.5785679817199707,
2.1918280124664307
],
[
2.3945400714874268,
4.283507823944092,
4.11630392074585
],
[
-0.0870790034532547,
1.602658987045288,
5.961101055145264
],
[
-0.0701960027217865,
4.154353141784668,
4.084681034088135
],
[
2.480786085128784,
1.40127694606781,
6.154236793518066
],
[
-1.1803890466690063,
2.2131710052490234,
4.062528133392334
],
[
-1.057088017463684,
3.4651050567626953,
5.925826072692871
],
[
1.3149219751358032,
2.12561297416687,
4.077392101287842
],
[
1.1559289693832397,
3.467665910720825,
5.938798904418945
],
[
-0.05742799863219261,
0.15289799869060516,
0.8385980129241943
],
[
-2.473850965499878,
4.294250965118408,
7.225687026977539
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 891780844326124734203644056105728075796355812266188998990231006678198769170626241835452328007653401546635760790688222086122767252295056551439227463552218 | 1 | VASP | DFT-PBE | null | [
[
0.3219301998615265,
-1.4425781965255737,
1.203284740447998
],
[
-0.6535934805870056,
0.5738686919212341,
0.0050481101498007774
],
[
0.913585364818573,
-1.1538262367248535,
-0.724301815032959
],
[
0.1375807374715805,
-0.2986583113670349,
-0.3470289707183838
],
[
-1.8772636651992798,
2.0867788791656494,
0.10629113763570786
],
[
-0.4437423348426819,
-0.640232264995575,
0.33273327350616455
],
[
0.6878518462181091,
0.7272024154663086,
0.4305036664009094
],
[
0.9275550842285156,
0.6072332262992859,
-0.4467656910419464
],
[
1.0018140077590942,
-1.6211565732955933,
-0.42031732201576233
],
[
0.7209359407424927,
2.817575693130493,
-0.5536108016967773
],
[
0.06845349818468094,
-0.10964124649763107,
-0.18523411452770233
],
[
-1.8856090307235718,
-1.8958145380020142,
-0.43283891677856445
],
[
-1.554048776626587,
1.2616552114486694,
0.7799875140190125
],
[
0.19420862197875977,
-1.042654275894165,
0.26418936252593994
],
[
0.0234843697398901,
0.29948747158050537,
-0.3530503511428833
],
[
0.5049622058868408,
-0.15101604163646698,
4.745461463928223
],
[
0.9117429852485657,
-0.019242430105805397,
-4.403707027435303
]
]
| null | [
[
18.567035675048828,
-1.103592038154602,
-0.5759959816932678
],
[
-1.103592038154602,
23.355493545532227,
2.4914309978485107
],
[
-0.575996994972229,
2.4914309978485107,
40.679962158203125
]
]
| true | null | null | -112.193741 | null | 1.862252 | 4.774641 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:15:25 | 3818157543050775528390672894837723962131379730385621516937066310151208914006771350445812118460874831333755994298839227453247342016170360017597868373529233 | PO_3818157543050775528390672 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_db_16"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 6632052932168252211309458702435668819734557517167859439522958381949566587849825630303807558449526438765231157105022085722004700313866932462893170301600766 | CO_6632052932168252211309458 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-3.032038927078247,
0
],
[
2.500783920288086,
3.032038927078247,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.0866270065307617,
-1.0997380018234253,
2.8729560375213623
],
[
1.057157039642334,
-1.0224989652633667,
6.943196773529053
],
[
2.3097360134124756,
0.4332039952278137,
3.215967893600464
],
[
2.3310980796813965,
0.5003769993782043,
7.243869781494141
],
[
2.617698907852173,
-2.196073055267334,
3.476914882659912
],
[
2.664797067642212,
-2.153006076812744,
7.4655327796936035
],
[
3.8459439277648926,
-0.6773779988288879,
2.592413902282715
],
[
3.9484570026397705,
-0.6005280017852783,
6.537398815155029
],
[
1.1071350574493408,
0.6588799953460693,
1.472357988357544
],
[
1.160372018814087,
0.7231619954109192,
5.5187249183654785
],
[
2.240730047225952,
2.2211949825286865,
0.5436069965362549
],
[
2.367889881134033,
2.1105360984802246,
4.555385112762451
],
[
2.715290069580078,
-0.4685010015964508,
0.8170350193977356
],
[
2.7289929389953613,
-0.5440400242805481,
4.960982799530029
],
[
3.913892984390259,
1.101369023323059,
1.152076005935669
],
[
3.9167380332946777,
1.013038992881775,
5.1648759841918945
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8902950044373695355323031302423900218015136590283454678529044852853996888620028007696021158243588098255313607119931564898580962700349048254600708099642462 | 1 | VASP | DFT-PBE | null | [
[
-1.2366806268692017,
2.6024131774902344,
-0.9748143553733826
],
[
0.863984227180481,
1.424557089805603,
-1.7538492679595947
],
[
-0.8480000495910645,
1.4150822162628174,
1.080200433731079
],
[
-0.05526497960090637,
1.010312795639038,
0.33532389998435974
],
[
2.993962049484253,
-0.15867026150226593,
-1.3299561738967896
],
[
2.045480966567993,
1.427159309387207,
-0.38345786929130554
],
[
2.861255645751953,
0.8964427709579468,
0.9830067157745361
],
[
1.8249841928482056,
0.6890857219696045,
3.977968454360962
],
[
-2.144557237625122,
-2.0099079608917236,
-1.6269820928573608
],
[
-2.422332763671875,
-5.114901542663574,
-2.4378445148468018
],
[
0.9383290410041809,
-0.8752269148826599,
1.319699764251709
],
[
-0.8490514159202576,
1.609728455543518,
2.0023553371429443
],
[
-1.275344967842102,
-1.3799751996994019,
0.13103565573692322
],
[
-2.6202900409698486,
-0.3048001825809479,
-2.654710054397583
],
[
-0.5443330407142639,
-1.1242566108703613,
-0.13146932423114777
],
[
0.46814173460006714,
-0.1071799099445343,
1.4634727239608765
]
]
| null | [
[
137.89341735839844,
10.496335983276367,
0.14260999858379364
],
[
10.496335983276367,
155.50201416015625,
-0.6699219942092896
],
[
0.14260999858379364,
-0.6699230074882507,
121.58629608154297
]
]
| true | null | null | -82.918968 | null | 2.773657 | 6.162224 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:40:35 | 12727715652159798968888197945774169944098851020552980062536409139235766476509708439961972496564274053147103112353009399231150932282313594077860296758585220 | PO_1272771565215979896888819 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_3_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10550648472236395142049265624472622927983661429030432735295480470789245218525748852311598789621813326946694153006761847439582051036625187855491043798200487 | CO_1055064847223639514204926 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.569914817810059,
0.07311899960041046,
8.132168769836426
],
[
0.0015020000282675028,
1.4322619438171387,
1.9982140064239502
],
[
0.2137710005044937,
4.339004993438721,
0.014809000305831432
],
[
2.5059139728546143,
1.4525920152664185,
2.0436739921569824
],
[
3.7206249237060547,
2.2126479148864746,
0.0011139999842271209
],
[
-1.275833010673523,
3.582716941833496,
2.1380159854888916
],
[
1.2284929752349854,
2.200126886367798,
8.138948440551758
],
[
1.2509160041809082,
3.5731749534606934,
2.139780044555664
],
[
2.5056660175323486,
4.339118003845215,
4.070425033569336
],
[
-0.00015900000289548188,
1.4304529428482056,
6.138950824737549
],
[
-0.004157000221312046,
4.33558988571167,
4.07155179977417
],
[
2.507097005844116,
1.4514679908752441,
6.097401142120361
],
[
3.7632739543914795,
2.1631460189819336,
4.069022178649902
],
[
-1.2744990587234497,
3.5783588886260986,
5.995703220367432
],
[
1.2526969909667969,
2.165576934814453,
4.0726518630981445
],
[
1.249107003211975,
3.5773329734802246,
6.000065803527832
],
[
0.9762700200080872,
0.07008299976587296,
8.128503799438477
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10902467135235460568573829828526236460796024842647718054464829661474025673787017410217017096750250282571713523275674075510376499421288915174086828085741028 | 1 | VASP | DFT-PBE | null | [
[
-15.691020011901855,
-0.1465248018503189,
0.03604874014854431
],
[
-0.2368241250514984,
0.15996778011322021,
0.7264944911003113
],
[
1.9131853580474854,
-0.5531845092773438,
0.15413008630275726
],
[
0.04219473898410797,
-0.2404039353132248,
0.03526598960161209
],
[
0.24300311505794525,
-0.9548093676567078,
0.016570109874010086
],
[
0.386572927236557,
-0.15158380568027496,
0.4810407757759094
],
[
0.7347263693809509,
2.4081907272338867,
0.018623389303684235
],
[
-0.04339991882443428,
0.10164433717727661,
-0.26066169142723083
],
[
-0.021161049604415894,
0.121750108897686,
-0.013858259655535221
],
[
-0.21434004604816437,
0.2040688693523407,
-0.7554248571395874
],
[
-0.014165270142257214,
0.112359918653965,
-0.02758600004017353
],
[
0.017682429403066635,
-0.2548462152481079,
-0.013535790145397186
],
[
0.007494349963963032,
-0.3411736786365509,
-0.014078419655561447
],
[
0.38015007972717285,
-0.15736396610736847,
-0.5047578811645508
],
[
-0.017794879153370857,
-0.3194447159767151,
-0.016163919121026993
],
[
-0.06404230743646622,
0.06757190078496933,
0.2864775061607361
],
[
12.575916290283203,
-0.05614136904478073,
-0.14864130318164825
]
]
| null | [
[
62.624603271484375,
-0.9639250040054321,
0.0840499997138977
],
[
-0.9639250040054321,
14.05600643157959,
0.08249299973249435
],
[
0.0840499997138977,
0.08249299973249435,
5.773446083068848
]
]
| true | null | null | -107.058746 | null | 2.272804 | 15.691746 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:34:30 | 7876322545360082865957860523121834068705856198125502460756880735668397925991212858117948757346889288680306704493538347845920351840968992187759166801691795 | PO_7876322545360082865957860 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdionB_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 818919546983353596852705576486163798505738391151207102447733723293779778122478682730766627817169267844584170557179593480698913583525772556993522299958537 | CO_8189195469833535968527055 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
1.7459429502487183,
-4.320087909698486,
0
],
[
1.7459429502487183,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
0.38804399967193604,
0.01128000020980835,
4.0347490310668945
],
[
0.3983420133590698,
-0.007898000068962574,
12.128764152526855
],
[
1.2419320344924927,
2.157987117767334,
4.056285858154297
],
[
1.2551560401916504,
2.1463139057159424,
12.139986038208008
],
[
1.2510379552841187,
-2.144273042678833,
4.035991191864014
],
[
1.2614200115203857,
-2.123383045196533,
12.118586540222168
],
[
2.091444969177246,
0.008150000125169754,
4.0445637702941895
],
[
2.0732169151306152,
-0.00801900029182434,
12.13601303100586
],
[
1.6526919603347778,
-0.7368260025978088,
6.061288833618164
],
[
1.6481499671936035,
-0.770048975944519,
14.15247917175293
],
[
2.4903368949890137,
1.391044020652771,
6.072534084320068
],
[
2.50307297706604,
1.408869981765747,
14.147993087768555
],
[
0.7518270015716553,
1.4371720552444458,
6.0545830726623535
],
[
0.760237991809845,
1.4422390460968018,
14.149685859680176
],
[
1.6152470111846924,
3.57637095451355,
6.060443878173828
],
[
1.595613956451416,
3.613718032836914,
14.164640426635742
],
[
0.3898549973964691,
-0.00801599957048893,
16.140972137451172
],
[
0.3851970136165619,
-0.023730000481009483,
8.10313606262207
],
[
1.2310600280761719,
2.1240780353546143,
0.0019199999514967203
],
[
1.2608970403671265,
2.1122500896453857,
8.098209381103516
],
[
1.231484055519104,
-2.1429150104522705,
0.007625999860465527
],
[
1.2520710229873657,
-2.1217799186706543,
8.08695125579834
],
[
2.084623098373413,
-0.014918999746441841,
0.0006580000044777989
],
[
2.073793888092041,
0.015514000318944454,
8.07127571105957
],
[
1.6391669511795044,
0.7511910200119019,
2.010572910308838
],
[
1.665794014930725,
0.7449589967727661,
10.088796615600586
],
[
0.7535070180892944,
-1.4426820278167725,
2.0280120372772217
],
[
0.7477930188179016,
-1.4422780275344849,
10.105344772338867
],
[
2.494626045227051,
-1.394368052482605,
2.0284619331359863
],
[
2.486798048019409,
-1.3924670219421387,
10.113863945007324
],
[
1.603026032447815,
-3.5896010398864746,
2.027496099472046
],
[
1.6158790588378906,
-3.5779359340667725,
10.106252670288086
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7639625895262973365655673686923693838076201070514305424567806912948006914201590096529696214499755777326202629780614061754019107020758775645039041203709647 | 1 | VASP | DFT-PBE | null | [
[
-2.7365739345550537,
-0.145890474319458,
0.12414956837892532
],
[
-4.835097312927246,
0.39436453580856323,
-0.09869781136512756
],
[
0.865607500076294,
0.2833574712276459,
-0.2464570701122284
],
[
0.6117907762527466,
-0.07633029669523239,
-0.19906379282474518
],
[
-0.5045381188392639,
-0.22444471716880798,
0.3239074945449829
],
[
-0.30764275789260864,
-0.8236719965934753,
0.20640364289283752
],
[
3.0726418495178223,
0.02056274004280567,
-0.04697341099381447
],
[
5.161076545715332,
0.587285578250885,
-0.17066097259521484
],
[
-2.9423699378967285,
-1.7221972942352295,
-0.05798343941569328
],
[
-3.7589643001556396,
-1.656678557395935,
-0.14395709335803986
],
[
0.587191641330719,
-1.1212900876998901,
0.05408516153693199
],
[
-0.06661728024482727,
-1.2997182607650757,
-0.09019181877374649
],
[
-0.9062939286231995,
-1.3822886943817139,
0.20134073495864868
],
[
-0.3131313920021057,
-1.707276701927185,
-0.01823694072663784
],
[
2.617919445037842,
-1.3680366277694702,
0.14535591006278992
],
[
3.4395763874053955,
-1.2039527893066406,
-0.4455193877220154
],
[
-3.430048942565918,
0.2718846797943115,
0.5156937837600708
],
[
-4.14348840713501,
-0.1340443640947342,
0.029317380860447884
],
[
0.24241779744625092,
0.2317815124988556,
0.3325996398925781
],
[
-0.7604183554649353,
0.1929623931646347,
0.19306224584579468
],
[
0.11287795752286911,
-0.27865055203437805,
-0.1724235564470291
],
[
1.0360193252563477,
-0.14985883235931396,
-0.535663902759552
],
[
3.7653732299804688,
0.07774312049150467,
0.40438300371170044
],
[
4.506956577301025,
-0.02779925987124443,
-0.3167426288127899
],
[
-2.82624888420105,
1.5798637866973877,
-0.06206467002630234
],
[
-3.6705434322357178,
1.4965119361877441,
0.29472288489341736
],
[
-0.6231264472007751,
1.5535074472427368,
-0.13584467768669128
],
[
-0.855651319026947,
1.5813709497451782,
-0.01037748996168375
],
[
0.2566697895526886,
1.2982271909713745,
-0.1275697499513626
],
[
0.5449121594429016,
1.3007678985595703,
-0.019772620871663094
],
[
2.5240418910980225,
1.1925760507583618,
-0.30531755089759827
],
[
3.337010622024536,
1.2596546411514282,
0.3787391781806946
]
]
| null | [
[
631.3026733398438,
0.24909600615501404,
0.35023900866508484
],
[
0.24909600615501404,
189.7770233154297,
0.09389899671077728
],
[
0.35023900866508484,
0.09389899671077728,
171.65383911132812
]
]
| true | null | null | -125.032272 | null | 2.427538 | 5.197186 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:38:44 | 2756975253819672469544294769965691090024981937577936373671172977610825999347670905745420539264839492717266349376922817285372331863270288802212357400070134 | PO_2756975253819672469544294 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_1_14"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 7788717455418391389520224408904851616698707407213118255204573973494055874079260710587759636314852617029786882084843134884049582462936069226021735989826397 | CO_7788717455418391389520224 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
3.242465019226074,
-4.320087909698486,
0
],
[
3.242465019226074,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
6.085402965545654,
0.07306399941444397,
4.004933834075928
],
[
6.208144187927246,
-0.04757099971175194,
12.221030235290527
],
[
4.045386791229248,
-1.7852469682693481,
3.835124969482422
],
[
4.085220813751221,
-1.8721230030059814,
12.047980308532715
],
[
4.478871822357178,
1.9734280109405518,
4.193652153015137
],
[
4.482901096343994,
1.8186509609222412,
12.190431594848633
],
[
2.3554580211639404,
0.21529699862003326,
4.020984172821045
],
[
2.5565569400787354,
0.11519499868154526,
12.209017753601074
],
[
0.9807559847831726,
-0.6308519840240479,
6.03145694732666
],
[
1.4795819520950317,
-0.7867270112037659,
14.143766403198242
],
[
2.648629903793335,
1.8502299785614014,
5.948812007904053
],
[
2.463716983795166,
2.000622034072876,
14.178910255432129
],
[
3.0861310958862305,
-2.7017409801483154,
6.165118217468262
],
[
3.093440055847168,
-2.658698081970215,
14.086376190185547
],
[
4.276147842407227,
-0.40409499406814575,
6.165048122406006
],
[
4.220864772796631,
-0.1748020052909851,
14.230216026306152
],
[
5.989974021911621,
-0.3513509929180145,
16.00335693359375
],
[
6.0517258644104,
0.05054200068116188,
8.078108787536621
],
[
4.022800922393799,
-2.002408981323242,
16.105131149291992
],
[
4.4366841316223145,
-1.901263952255249,
8.204755783081055
],
[
4.032145977020264,
1.7622970342636108,
16.155458450317383
],
[
4.162679195404053,
1.9433059692382812,
7.978717803955078
],
[
2.262031078338623,
-0.1359259933233261,
0.09567099809646606
],
[
2.445250988006592,
-0.14495299756526947,
8.013162612915039
],
[
0.93402498960495,
0.5893099904060364,
1.9543180465698242
],
[
1.258802056312561,
0.6083390116691589,
10.230271339416504
],
[
3.0283660888671875,
2.7047200202941895,
2.0429959297180176
],
[
3.0826408863067627,
2.6922149658203125,
10.231175422668457
],
[
2.498897075653076,
-1.756119966506958,
1.9759299755096436
],
[
2.6640970706939697,
-1.726680040359497,
9.992136001586914
],
[
4.203897953033447,
0.3046410083770752,
2.158385992050171
],
[
4.1190972328186035,
0.37870100140571594,
10.029458045959473
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2463542900589778626620877804833945620556824305295159625487310211736066022562239200516617941429213823063955944477841972051090990655788724348010561310239712 | 1 | VASP | DFT-PBE | null | [
[
-0.009002629667520523,
-0.0941329374909401,
0.1348535120487213
],
[
0.05119644105434418,
-0.23849642276763916,
-0.03029102087020874
],
[
0.24473564326763153,
-0.09580185264348984,
0.2456579953432083
],
[
0.2575405538082123,
0.01234658993780613,
-0.13272495567798615
],
[
0.03878748044371605,
0.030111579224467278,
-0.09731317311525345
],
[
-0.01740417070686817,
0.15752916038036346,
0.14719246327877045
],
[
0.11924637109041214,
-0.042925771325826645,
-0.1463533639907837
],
[
-0.03932256996631622,
0.1450464427471161,
-0.3264111578464508
],
[
0.17861534655094147,
0.3572184443473816,
0.11421086639165878
],
[
-0.4961838126182556,
0.050693921744823456,
-0.0015254700556397438
],
[
-0.5010361671447754,
-0.1721717119216919,
0.10927952080965042
],
[
0.2669462561607361,
-0.07076176255941391,
-0.16591434180736542
],
[
-0.1713414341211319,
0.3221011161804199,
-0.18084731698036194
],
[
-0.3198815584182739,
-0.2404627650976181,
0.026963889598846436
],
[
0.03422082960605621,
0.37332555651664734,
-0.26233792304992676
],
[
-0.19249679148197174,
0.08824127167463303,
-0.2021203339099884
],
[
0.3341849744319916,
0.2490721344947815,
-0.023973330855369568
],
[
0.12287510931491852,
0.013783209957182407,
0.38025596737861633
],
[
0.3130701780319214,
0.01253272034227848,
0.6357418894767761
],
[
0.12534810602664948,
-0.17016862332820892,
0.21015101671218872
],
[
0.3186070919036865,
0.026394469663500786,
-0.19450430572032928
],
[
0.059740081429481506,
-0.021383360028266907,
0.02447756938636303
],
[
0.38543546199798584,
0.31127670407295227,
-0.12236139178276062
],
[
0.030615899711847305,
0.11057916283607483,
-0.056053049862384796
],
[
-0.19038358330726624,
-0.000496960012242198,
0.22819866240024567
],
[
-0.0786406621336937,
-0.07057175785303116,
-0.3430931270122528
],
[
-0.20311714708805084,
-0.2745286524295807,
0.1958654820919037
],
[
-0.043835870921611786,
-0.11165811121463776,
-0.16893982887268066
],
[
-0.4008154571056366,
-0.04068012908101082,
0.08487191796302795
],
[
-0.39700913429260254,
-0.23263925313949585,
0.02122971974313259
],
[
0.057674430310726166,
-0.12017705291509628,
-0.11313126236200333
],
[
0.12132125347852707,
-0.2628847658634186,
0.008927719667553902
]
]
| null | [
[
-77.63262939453125,
-0.7698150277137756,
1.7846670150756836
],
[
-0.7698150277137756,
-76.06829833984375,
0.170182004570961
],
[
1.7846670150756836,
0.170182004570961,
-65.22020721435547
]
]
| true | null | null | -210.354706 | null | 0.336646 | 0.708758 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:35:18 | 5558998232947864697623877323317889255073598006741226925842655782174720280637310851768277144857081307987475472915873592217939192802290398826204359278934633 | PO_5558998232947864697623877 | {"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"} | MD_5400386851347773166444329 | null | [
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_0_15"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9026593326436356223019829426226903439532632111516539118356032511929456761289071100848675178253859330133341029420427062005571264831390314970635309771078037 | CO_9026593326436356223019829 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
9.15473461151123,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
]
| [
[
8.85122013092041,
6.822521209716797,
0.14194700121879578
],
[
0.32664400339126587,
6.8851637840271,
3.3309249877929688
],
[
8.66094970703125,
3.9669148921966553,
6.999279975891113
],
[
9.132615089416504,
3.511784076690674,
3.7937569618225098
],
[
3.7557430267333984,
6.980776786804199,
0.015478000044822693
],
[
3.491391897201538,
0.058031000196933746,
3.5380001068115234
],
[
3.6487109661102295,
3.5592598915100098,
7.03260612487793
],
[
3.4599480628967285,
3.3998351097106934,
3.4075300693511963
],
[
8.797343254089355,
1.665624976158142,
1.8454409837722778
],
[
8.83494758605957,
1.3404819965362549,
4.9215850830078125
],
[
8.9843168258667,
5.2239089012146,
1.9772189855575562
],
[
0.2230129987001419,
5.4068098068237305,
5.309898853302002
],
[
3.3694651126861572,
1.8972569704055786,
1.645738959312439
],
[
3.5558791160583496,
1.8113059997558594,
5.435667991638184
],
[
3.6321499347686768,
5.176077842712402,
1.8098540306091309
],
[
3.586785078048706,
5.346097946166992,
5.1902570724487305
],
[
1.8033089637756348,
0.06509000062942505,
1.5469640493392944
],
[
1.9170769453048706,
0.27812498807907104,
5.441357135772705
],
[
1.4680320024490356,
3.4750618934631348,
1.8013989925384521
],
[
1.6780699491500854,
3.4759440422058105,
5.227417945861816
],
[
5.477536201477051,
0.15125200152397156,
1.703631043434143
],
[
5.543284893035889,
6.9843878746032715,
5.2786478996276855
],
[
5.477659225463867,
3.424436092376709,
1.9027019739151
],
[
5.246224880218506,
3.6352601051330566,
5.159753799438477
],
[
1.2909660339355469,
1.880444049835205,
0.03901800140738487
],
[
1.6785850524902344,
1.7390600442886353,
3.512223958969116
],
[
1.7807669639587402,
5.0353851318359375,
0.06691200286149979
],
[
2.003840923309326,
5.236996173858643,
3.452349901199341
],
[
5.536527156829834,
1.8406519889831543,
6.921951770782471
],
[
5.324330806732178,
1.7902599573135376,
3.6492879390716553
],
[
5.540013790130615,
5.171061038970947,
0.05569399893283844
],
[
5.35630989074707,
5.43839693069458,
3.4770619869232178
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 388973856231382752782825049669072457067238755159765502311831955404905090271249807941408626872860054425708032695786880394594390377146460216848466178110921 | 1 | VASP | DFT-PBE | null | [
[
0.3763176500797272,
0.2502366602420807,
-0.056292980909347534
],
[
-0.49398985505104065,
0.32696667313575745,
0.6882199048995972
],
[
0.41091445088386536,
-0.4130738079547882,
0.03660760074853897
],
[
-0.6749727725982666,
0.03146938979625702,
-0.670251190662384
],
[
0.32992327213287354,
-0.16464869678020477,
0.04477221146225929
],
[
0.6589882373809814,
0.43606793880462646,
-0.42199015617370605
],
[
0.0835677906870842,
0.25291866064071655,
0.0787350982427597
],
[
0.5078116059303284,
-0.08865612745285034,
0.7647250294685364
],
[
0.4387815296649933,
0.19057607650756836,
0.0747748464345932
],
[
0.15468443930149078,
0.30477431416511536,
0.7205297946929932
],
[
-0.18124060332775116,
-0.6757524609565735,
-0.5937079787254333
],
[
-0.24386164546012878,
0.521985650062561,
-0.42601025104522705
],
[
0.8050475716590881,
-0.7706660032272339,
-0.32177096605300903
],
[
0.6761198043823242,
0.12825055420398712,
-0.40959247946739197
],
[
0.49270811676979065,
0.5575559139251709,
-0.5574914216995239
],
[
0.09655789285898209,
-0.10079958289861679,
0.6937134265899658
],
[
-0.15846610069274902,
-0.5424960851669312,
-0.21920375525951385
],
[
-1.206699252128601,
-1.498918056488037,
0.04145305976271629
],
[
-0.07278989255428314,
-0.008029639720916748,
0.09788739681243896
],
[
0.5718569159507751,
-0.22411568462848663,
0.7226924300193787
],
[
-0.3824058473110199,
0.09901469945907593,
0.03821374848484993
],
[
-0.38789597153663635,
0.056604351848363876,
0.2791277766227722
],
[
-0.18752211332321167,
-0.055933889001607895,
-0.2035955935716629
],
[
0.36240169405937195,
0.08933059126138687,
0.05469821020960808
],
[
-0.06664804369211197,
0.2892329692840576,
-0.19458001852035522
],
[
0.06947089731693268,
0.2485285848379135,
-0.24689173698425293
],
[
-0.31300750374794006,
1.0901139974594116,
0.013862550258636475
],
[
-1.184570074081421,
0.27989310026168823,
0.16657443344593048
],
[
-0.2308315932750702,
0.08852165937423706,
0.10461562871932983
],
[
0.0007156400242820382,
-0.5018353462219238,
-0.050890691578388214
],
[
-0.15644614398479462,
0.02300987020134926,
0.07383179664611816
],
[
-0.09573142975568771,
-0.21956224739551544,
-0.32440683245658875
]
]
| null | [
[
-35.777061462402344,
-1.8043060302734375,
-0.1409209966659546
],
[
-1.804306983947754,
-25.446746826171875,
2.081415891647339
],
[
-0.1409209966659546,
2.081415891647339,
-27.304067611694336
]
]
| true | null | null | -207.977112 | null | 0.670158 | 1.924733 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:26:06 | 5570525449184115668599690201006019226487952541921356870993476510783705741496443397553611062333975492518684741616796872096838298154596384861942517257757602 | PO_5570525449184115668599690 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_0_8"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11061151149033842291220136358569886349715859201821503140702579392949773094979666955704258538123758632702797218749742376493057910995194215871182673915287839 | CO_1106115114903384229122013 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
0
],
[
-2.11263108253479,
0,
7.0421037673950195
]
]
| [
[
6.835721015930176,
7.030632019042969,
0.40117499232292175
],
[
0.2274159938097,
6.9546332359313965,
3.181159019470215
],
[
6.8250041007995605,
3.676093101501465,
0.35541701316833496
],
[
0.11161799728870392,
3.5043509006500244,
3.6538751125335693
],
[
3.56862211227417,
6.901587009429932,
0.3861129879951477
],
[
3.496583938598633,
0.10178499668836594,
3.2417290210723877
],
[
3.4265339374542236,
3.502182960510254,
0.5702049732208252
],
[
3.4864869117736816,
3.5304040908813477,
3.3352010250091553
],
[
-0.11993499845266342,
1.7378120422363281,
2.037750005722046
],
[
0.14736799895763397,
1.480916976928711,
4.7961530685424805
],
[
0.026460999622941017,
5.3343939781188965,
1.9914649724960327
],
[
0.201882004737854,
5.3087639808654785,
4.946052074432373
],
[
3.3704330921173096,
1.7602150440216064,
1.7021009922027588
],
[
3.604027032852173,
1.6803699731826782,
4.925620079040527
],
[
3.499197006225586,
5.197275161743164,
2.06584095954895
],
[
3.6455841064453125,
5.495634078979492,
4.889585971832275
],
[
1.7026690244674683,
0.11956200003623962,
1.6921709775924683
],
[
1.9359129667282104,
0.027994999662041664,
4.794851779937744
],
[
1.5565199851989746,
3.535609006881714,
1.9289300441741943
],
[
1.915526032447815,
3.2462968826293945,
5.043466091156006
],
[
5.307390213012695,
0.01589900068938732,
1.9271340370178223
],
[
5.384110927581787,
7.039175987243652,
4.709977149963379
],
[
5.20024299621582,
3.4652318954467773,
2.0973260402679443
],
[
5.183321952819824,
3.7166430950164795,
4.831693172454834
],
[
1.3448660373687744,
2.0470969676971436,
0.24477200210094452
],
[
1.7909129858016968,
1.6586910486221313,
3.2747509479522705
],
[
1.7354199886322021,
5.0814738273620605,
0.4151279926300049
],
[
1.9581869840621948,
5.225081920623779,
3.292994976043701
],
[
5.2626729011535645,
1.7490110397338867,
0.3420979976654053
],
[
5.340540885925293,
1.8957550525665283,
3.3963160514831543
],
[
5.2589569091796875,
5.269114017486572,
0.5999190211296082
],
[
5.359203815460205,
5.383975982666016,
3.4342780113220215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11449827638540344735322406470840159552229711613400932766018192024282410307705520552247029568929879745780947727037590589661823109635768135288793213646719212 | 1 | VASP | DFT-PBE | null | [
[
1.3858492374420166,
-0.05510526895523071,
-3.466665029525757
],
[
-1.0222100019454956,
0.5395079255104065,
4.4217963218688965
],
[
-0.31038951873779297,
-0.4871790111064911,
-2.008528709411621
],
[
-0.21141168475151062,
0.03559919074177742,
0.19395257532596588
],
[
-0.28047311305999756,
0.036718469113111496,
-2.43221378326416
],
[
0.7690350413322449,
-0.20106437802314758,
0.5315912961959839
],
[
0.9140163064002991,
1.054661512374878,
-3.6360435485839844
],
[
-1.3829026222229004,
-2.459489345550537,
2.9289989471435547
],
[
1.173022747039795,
1.488299012184143,
-2.769127130508423
],
[
-1.0395921468734741,
1.0695616006851196,
3.039043426513672
],
[
0.0883709266781807,
-2.8163387775421143,
-2.258998394012451
],
[
0.1052883192896843,
0.6428540945053101,
2.2622857093811035
],
[
0.7329704165458679,
-0.6037536859512329,
-0.41395828127861023
],
[
0.34559574723243713,
0.07680226862430573,
1.966552734375
],
[
2.0620975494384766,
1.957361102104187,
-4.347346305847168
],
[
-0.849066436290741,
-0.98295658826828,
2.860780715942383
],
[
1.0364762544631958,
-1.122778296470642,
-2.890016794204712
],
[
-1.0596678256988525,
-0.6447946429252625,
3.1640727519989014
],
[
-0.06737638264894485,
-1.5263750553131104,
-0.24625104665756226
],
[
-0.09384550154209137,
1.1091864109039307,
2.121305465698242
],
[
-1.049056887626648,
1.0506080389022827,
-0.015695739537477493
],
[
0.18211035430431366,
1.3989087343215942,
2.8290903568267822
],
[
1.960370659828186,
1.5367510318756104,
-3.442986249923706
],
[
0.5498201847076416,
-1.3536878824234009,
3.2789106369018555
],
[
1.0050914287567139,
-1.2612013816833496,
-2.5321435928344727
],
[
0.6445527672767639,
1.7885150909423828,
1.3819046020507812
],
[
0.004964559804648161,
1.619646430015564,
-2.8228962421417236
],
[
-3.5118725299835205,
1.2752892971038818,
3.912675380706787
],
[
-0.10581789910793304,
0.6782885789871216,
-1.7865755558013916
],
[
-1.8608453273773193,
-2.1659810543060303,
3.1093218326568604
],
[
-0.5824914574623108,
-0.3879726827144623,
-2.705137014389038
],
[
0.4687011241912842,
-1.2887871265411377,
-0.22921842336654663
]
]
| null | [
[
64.98033905029297,
-4.274294853210449,
-22.98679542541504
],
[
-4.274294853210449,
66.93363189697266,
-0.3124620020389557
],
[
-22.98679542541504,
-0.3124620020389557,
64.00819396972656
]
]
| true | null | null | -206.694992 | null | 2.923751 | 5.41005 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:29:16 | 11767758754787446151478328446906804033935863441832017997188903091482002307656861550992440284456847948385490777026766137889741299472331115399156981259046301 | PO_1176775875478744615147832 | {"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"} | MD_4769414187976683966140502 | null | [
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_11_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 2656404087787698934587066315689588234665227682822480511873880560067913494780794456785285932377325718624147777087382314957393411807753172939355332848105896 | CO_2656404087787698934587066 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co15 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 15 | [
[
2.500783920288086,
-4.331484794616699,
0
],
[
2.500783920288086,
4.331484794616699,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.0813449621200562,
-0.6827080249786377,
7.17064094543457
],
[
2.5635969638824463,
1.1903619766235352,
3.054054021835327
],
[
2.4644711017608643,
1.3674670457839966,
7.0495500564575195
],
[
2.488037109375,
-2.390557050704956,
3.0470409393310547
],
[
2.504380941390991,
-2.770961046218872,
7.10218620300293
],
[
4.508609771728516,
-0.4826439917087555,
3.135456085205078
],
[
3.820589065551758,
-0.7527909874916077,
7.079718112945557
],
[
1.2158039808273315,
0.6280879974365234,
1.350538969039917
],
[
1.1182080507278442,
0.7499819993972778,
4.895044803619385
],
[
2.488737106323242,
2.863090991973877,
1.0177520513534546
],
[
2.525296926498413,
2.859260082244873,
5.137659072875977
],
[
2.529165029525757,
-1.456421971321106,
0.9459689855575562
],
[
2.5839319229125977,
-1.263023018836975,
5.086721897125244
],
[
3.6768410205841064,
0.7191830277442932,
1.0646179914474487
],
[
3.820394992828369,
0.8250570297241211,
5.116923809051514
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10461629546500263274472956159339694192190759652101789953279299949720117636855204268551937915654837361796213941011807478949511710769813453011415704466857834 | 1 | VASP | DFT-PBE | null | [
[
1.5431140661239624,
0.1785624772310257,
-0.4515863060951233
],
[
0.04140257090330124,
0.5215755701065063,
0.8188977241516113
],
[
-0.158806711435318,
-0.1369246244430542,
0.4950229227542877
],
[
-0.35417401790618896,
-0.35267114639282227,
0.10954240709543228
],
[
-0.11116504669189453,
-0.6321700215339661,
-0.1064852625131607
],
[
-0.17132283747196198,
0.060732509940862656,
-0.4742027521133423
],
[
-0.943156898021698,
0.5316693186759949,
0.07997073233127594
],
[
-0.6630139946937561,
-0.08186758309602737,
-1.0612322092056274
],
[
0.7014713287353516,
-0.22336791455745697,
0.5477040410041809
],
[
0.027379410341382027,
-0.4319460690021515,
0.4849090874195099
],
[
0.3573606312274933,
-0.18466812372207642,
-0.22742971777915955
],
[
-0.032966990023851395,
0.5186433792114258,
0.35748612880706787
],
[
-0.4078206419944763,
0.2740216553211212,
0.004759170114994049
],
[
0.6803404688835144,
-0.022025970742106438,
-0.4879206717014313
],
[
-0.5079139471054077,
-0.018657740205526352,
-0.09009324759244919
]
]
| null | [
[
-5.171649932861328,
-0.2689189910888672,
0.3712790012359619
],
[
-0.2689189910888672,
-7.628376007080078,
1.152987003326416
],
[
0.3712790012359619,
1.152987003326416,
-1.294242024421692
]
]
| true | null | null | -102.869232 | null | 0.776157 | 1.617719 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:20:53 | 3959404953363409284261607592964683581498396365038114038163309215067052481606632213493367099901085980360999503028895962513210079328520048039030547554110976 | PO_3959404953363409284261607 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_vacancies_Vac_0_1"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5778845001008469057624045199104969662982991496947046921384697075654045411451868279443065464877626261807500207093992499453926950846965698337779588438385189 | CO_5778845001008469057624045 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
0,
0,
5.646663188934326
]
]
| [
[
1.0799410343170166,
-0.561493992805481,
3.059528112411499
],
[
0.8321170210838318,
-1.1007230281829834,
1.3423659801483154
],
[
1.962164044380188,
2.090688943862915,
3.1375489234924316
],
[
3.2081360816955566,
0.992688000202179,
2.4135069847106934
],
[
2.5882411003112793,
-3.193977117538452,
3.4362239837646484
],
[
2.2334320545196533,
-2.616158962249756,
1.4889580011367798
],
[
4.131381034851074,
-0.42252999544143677,
3.8521969318389893
],
[
3.076340913772583,
-0.8434919714927673,
2.0835320949554443
],
[
1.5400099754333496,
0.6186800003051758,
1.109490990638733
],
[
1.5423179864883423,
0.6205480098724365,
4.710215091705322
],
[
1.7645419836044312,
2.4292869567871094,
0.9414790272712708
],
[
3.121372938156128,
3.040908098220825,
4.9208879470825195
],
[
2.620634078979492,
-1.0629889965057373,
0.18127700686454773
],
[
2.548801898956299,
-1.4710869789123535,
4.028494834899902
],
[
4.415102005004883,
0.21878300607204437,
0.2817220091819763
],
[
3.3480188846588135,
1.260869026184082,
4.959214210510254
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3518399835031925988089936107433099750752235149873362503573828752697187880076873938683653019707931990970988375451495153765888844078850673503275201571396435 | 1 | VASP | DFT-PBE | null | [
[
0.985049307346344,
0.15945583581924438,
-0.9161918759346008
],
[
0.8131957054138184,
-3.6358351707458496,
-0.03639049082994461
],
[
-1.2711411714553833,
0.08821138739585876,
0.7083768248558044
],
[
1.084648609161377,
0.4898828864097595,
0.8048178553581238
],
[
-1.0673842430114746,
1.2993725538253784,
-2.4142119884490967
],
[
1.0377519130706787,
-0.7266751527786255,
-0.2894880771636963
],
[
-1.0838820934295654,
1.6237443685531616,
2.1528403759002686
],
[
0.5773783922195435,
0.4246942698955536,
3.1595983505249023
],
[
1.8103595972061157,
0.06835048645734787,
0.909701943397522
],
[
-0.572117805480957,
1.776932716369629,
1.9393537044525146
],
[
-0.06773809343576431,
-1.8196660280227661,
-4.459638595581055
],
[
-2.0880422592163086,
2.505009651184082,
1.2205501794815063
],
[
-0.5780540108680725,
2.0714197158813477,
-2.37865948677063
],
[
-1.6309905052185059,
-0.37856897711753845,
-0.23815372586250305
],
[
3.0923407077789307,
-3.7921812534332275,
2.344958782196045
],
[
-1.0407880544662476,
-0.15475572645664215,
-2.5076963901519775
]
]
| null | [
[
159.10801696777344,
2.416815996170044,
9.98781681060791
],
[
2.416815996170044,
190.98582458496094,
8.060322761535645
],
[
9.98781681060791,
8.060322761535645,
156.4264373779297
]
]
| true | null | null | -69.286079 | null | 2.776531 | 5.426052 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:31:48 | 6046505214341045371855904868691725590310623779685623162157452449325249100147001698664851046523001092429727600141284070655463527890853471262851002608084910 | PO_6046505214341045371855904 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_5_15"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 2625373487337133540305018237059795791985354422561638428901152320075923185159492680325282975366226063774483620819519859093231589048310104781688625714356030 | CO_2625373487337133540305018 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
-1.2994450330734253
],
[
2.500783920288086,
4.331483840942383,
1.2994450330734253
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.2309620380401611,
-0.6052500009536743,
2.8984169960021973
],
[
1.2840839624404907,
-0.5667449831962585,
6.905241966247559
],
[
2.4700000286102295,
1.6699620485305786,
4.133365154266357
],
[
2.4921820163726807,
1.5504670143127441,
8.113017082214355
],
[
2.4761900901794434,
-2.655580997467041,
1.6773289442062378
],
[
2.4391019344329834,
-2.7754719257354736,
5.764019966125488
],
[
3.7912380695343018,
-0.5042840242385864,
2.9089550971984863
],
[
3.834101915359497,
-0.6158530116081238,
6.905035018920898
],
[
1.1467070579528809,
0.5666599869728088,
1.1956779956817627
],
[
1.19097101688385,
0.605139970779419,
5.18560791015625
],
[
2.5343949794769287,
2.6989760398864746,
2.302227020263672
],
[
2.491413116455078,
2.802928924560547,
6.366239070892334
],
[
2.5232911109924316,
-1.6755889654159546,
-0.1234389990568161
],
[
2.522555112838745,
-1.5687910318374634,
3.9949679374694824
],
[
3.792623996734619,
0.51875901222229,
1.101578950881958
],
[
3.7927379608154297,
0.5546740293502808,
5.205053806304932
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11036451079213019335704399276900139922199267522946056465428397491690146960192363454191164271307342698148929086681542193050903779005706055275254355260265649 | 1 | VASP | DFT-PBE | null | [
[
-2.6404128074645996,
1.4514758586883545,
-0.2210502028465271
],
[
-2.480003833770752,
1.309792160987854,
-0.15776993334293365
],
[
0.5406976342201233,
1.9874224662780762,
-2.451704502105713
],
[
-0.5553267002105713,
2.2257111072540283,
-3.1231143474578857
],
[
-0.08761511743068695,
-0.8435606956481934,
3.3020830154418945
],
[
0.30102789402008057,
-0.3053056001663208,
1.9664413928985596
],
[
2.3680622577667236,
1.1604045629501343,
-0.08167566359043121
],
[
2.156017541885376,
1.0320132970809937,
0.3668343126773834
],
[
-1.2137781381607056,
-0.8611566424369812,
-0.6302902102470398
],
[
-2.230721950531006,
-1.1319873332977295,
0.07703298330307007
],
[
-0.10294163972139359,
0.49948835372924805,
-2.4082930088043213
],
[
0.28023597598075867,
-0.061562638729810715,
-2.3213255405426025
],
[
0.017766129225492477,
-2.263381242752075,
2.5626485347747803
],
[
0.37123140692710876,
-2.8045458793640137,
3.6450977325439453
],
[
2.0113987922668457,
-1.2491517066955566,
0.1991845965385437
],
[
1.2634871006011963,
-0.14532743394374847,
-0.7244508266448975
]
]
| null | [
[
22.226991653442383,
-1.097350001335144,
0.28726300597190857
],
[
-1.097350001335144,
24.25874137878418,
-37.34526824951172
],
[
0.28726300597190857,
-37.34526824951172,
40.8728141784668
]
]
| true | null | null | -101.355484 | null | 2.761151 | 4.614112 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:51:18 | 10309125323854634501239950136586275969481605621331239638114143131959544405337861618998282501008612796952859822917182119152931297615494028492736926239910160 | PO_1030912532385463450123995 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_8_19"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 13131513910736995644244985971532347537641039348297848637519904976875784948133184141916741026360793767514268898907739166206999739064677716856183233229245860 | CO_1313151391073699564424498 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
]
| [
[
5.578979969024658,
7.412625789642334,
5.060276985168457
],
[
1.1356199979782104,
5.266611099243164,
3.1645278930664062
],
[
5.064116954803467,
5.662777900695801,
0.581417977809906
],
[
5.618566989898682,
5.000164031982422,
3.1924819946289062
],
[
2.8846828937530518,
5.232901096343994,
5.436890125274658
],
[
3.277101993560791,
6.229831218719482,
2.4222140312194824
],
[
3.479567050933838,
2.9995930194854736,
5.628645896911621
],
[
1.8613640069961548,
2.07749605178833,
3.413543939590454
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8784416408785222497803355496848960580620784393075004298704036222635315208191232177248398843840704379781803649291453049729288974211201622680676179600661788 | 1 | VASP | DFT-PBE | null | [
[
-0.08791036903858185,
0.0833902582526207,
-0.49082207679748535
],
[
0.3822689950466156,
-0.1460149735212326,
0.2297782450914383
],
[
-0.5860967040061951,
-0.2506785988807678,
0.4381387531757355
],
[
-0.24499940872192383,
0.7910839319229126,
0.20511983335018158
],
[
0.18925419449806213,
0.11505626887083054,
-0.3927645683288574
],
[
0.1116895079612732,
-0.24769552052021027,
-0.12376804649829865
],
[
0.03816590830683708,
-0.06942001730203629,
-0.3644660413265228
],
[
0.19691234827041626,
-0.27582454681396484,
0.49780598282814026
]
]
| null | [
[
-18.195831298828125,
0.0377580001950264,
-0.7431899905204773
],
[
0.0377580001950264,
-18.547489166259766,
-1.0066800117492676
],
[
-0.7431899905204773,
-1.0066800117492676,
-18.63316535949707
]
]
| true | null | null | -42.110706 | null | 0.540778 | 0.853178 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:25 | 12566008860778685091419311001055951916476352931439076779756047700082597067508754490950500676120547563657585486122785341960444268303227313947273047345813588 | PO_1256600886077868509141931 | {"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"} | MD_1036163058585410650666857 | null | [
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_6_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11273253002463044910035426591473585281919526350751401679978202251077900125868089561335110857311214953382181771579204145376694330777907245264898365139229726 | CO_1127325300246304491003542 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0,
1.4474749565124512,
2.034749984741211
],
[
2.5071001052856445,
0,
0
],
[
2.5071001052856445,
1.4474749565124512,
2.034749984741211
],
[
-1.2535500526428223,
2.1712119579315186,
0
],
[
-1.2535500526428223,
3.6186869144439697,
2.034749984741211
],
[
1.2535500526428223,
2.1712119579315186,
0
],
[
1.2535500526428223,
3.6186869144439697,
2.034749984741211
],
[
0,
0,
4.069499969482422
],
[
0,
1.4474749565124512,
6.104249954223633
],
[
2.5071001052856445,
0,
4.069499969482422
],
[
2.5071001052856445,
1.4474749565124512,
6.104249954223633
],
[
-1.2535500526428223,
2.1712119579315186,
4.069499969482422
],
[
-1.2535500526428223,
3.6186869144439697,
6.104249954223633
],
[
1.2535500526428223,
2.1712119579315186,
4.069499969482422
],
[
1.2535500526428223,
3.6186869144439697,
6.104249954223633
],
[
0.2506999969482422,
0.2506999969482422,
0.8952000141143799
],
[
2.2063000202178955,
4.041625022888184,
7.2845001220703125
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11986999062756408635693130012183819402074862903090368254303957135988788950167885198750018204955572101013672665806997070208792515175125389904461945473921939 | 1 | VASP | DFT-PBE | null | [
[
-2.400277614593506,
10.206026077270508,
9.361336708068848
],
[
-0.46546486020088196,
-0.03621309995651245,
0.17872217297554016
],
[
0.1552942395210266,
0.08217961341142654,
0.21697783470153809
],
[
-0.006543919909745455,
0.058523569256067276,
-0.15730944275856018
],
[
5.102457523345947,
-5.195592880249023,
5.667745590209961
],
[
-0.34072554111480713,
-0.45542359352111816,
0.25746017694473267
],
[
-1.9704443216323853,
-1.3174519538879395,
1.4855676889419556
],
[
-0.03634060174226761,
-0.008471920154988766,
0.014862770214676857
],
[
0.4618664085865021,
2.2585349082946777,
-1.4734374284744263
],
[
-0.018482690677046776,
0.12897886335849762,
-0.30177903175354004
],
[
-0.026648620143532753,
-0.13360664248466492,
-0.17350329458713531
],
[
-0.12686696648597717,
-0.052930280566215515,
0.3665834069252014
],
[
3.729151964187622,
-0.8906548619270325,
-2.655308246612549
],
[
0.11189530789852142,
-0.06185885891318321,
-0.10999252647161484
],
[
-11.371618270874023,
-4.7797346115112305,
-13.660205841064453
],
[
-0.3197343945503235,
-3.4404525756835938,
-11.19610595703125
],
[
7.522653579711914,
3.638019323348999,
12.177570343017578
]
]
| null | [
[
27.955373764038086,
0.7101860046386719,
9.864930152893066
],
[
0.7101860046386719,
27.452884674072266,
8.792655944824219
],
[
9.864930152893066,
8.792655944824219,
47.544857025146484
]
]
| true | null | null | -106.43943 | null | 4.770172 | 18.405455 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:20:16 | 2592477929373203891082193200262826612844645387082752432674787073831159360916175401431483883633298401893993937057222221928304783204573742234917671947831208 | PO_2592477929373203891082193 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_dbP2_13",
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_dbP2_12"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 3348313269051163372650517463795990711432047030986847437862054893048709449742307289060534233652719520809028106690668845594789357728875127992383171159519742 | CO_3348313269051163372650517 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.00014699999883305281,
0.010199000127613544,
7.868061065673828
],
[
0.012759000062942505,
1.664093017578125,
2.1207709312438965
],
[
2.4937610626220703,
0.013491000048816204,
0.0069690002128481865
],
[
2.5055429935455322,
1.4569189548492432,
2.0424489974975586
],
[
-1.2468880414962769,
2.1673638820648193,
8.135404586791992
],
[
-1.0489439964294434,
3.518609046936035,
2.1151158809661865
],
[
1.2546499967575073,
2.179321050643921,
0.00002099999983329326
],
[
1.0501459836959839,
3.502506971359253,
2.125143051147461
],
[
2.4958999156951904,
4.33901309967041,
4.080122947692871
],
[
-0.007926000282168388,
1.426185965538025,
6.099571228027344
],
[
-0.003621000098064542,
4.338827133178711,
4.084083080291748
],
[
2.517416000366211,
1.4562220573425293,
6.1023359298706055
],
[
3.7656478881835938,
2.161902904510498,
4.069746017456055
],
[
-1.2435280084609985,
3.6128549575805664,
6.098434925079346
],
[
1.264402985572815,
2.1640830039978027,
4.076199054718018
],
[
1.2400339841842651,
3.635651111602783,
6.111166954040527
],
[
2.5001978874206543,
4.32952880859375,
1.502405047416687
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3994429768185265463450927302515962612531523225890847125308723104318520291392255685905611145612459180142762257450596242591767452340882323920118042409421179 | 1 | VASP | DFT-PBE | null | [
[
0.06018636003136635,
-0.04110870137810707,
-7.113965034484863
],
[
-0.09050288051366806,
4.225005626678467,
2.6297085285186768
],
[
0.08705008029937744,
-0.18309606611728668,
-0.19900643825531006
],
[
0.06399276107549667,
-0.03398675099015236,
0.0482499897480011
],
[
0.09256859868764877,
0.14396680891513824,
-0.09457069635391235
],
[
3.570791721343994,
-2.2202911376953125,
2.696350574493408
],
[
-0.13804136216640472,
0.07298798859119415,
-0.18751734495162964
],
[
-3.4687280654907227,
-1.9973130226135254,
2.726428985595703
],
[
0.08852549642324448,
-0.052970040589571,
0.2237323671579361
],
[
0.15386472642421722,
0.8025389313697815,
-0.6962834596633911
],
[
-0.0017632299568504095,
0.2873589098453522,
0.6124044060707092
],
[
-0.14494018256664276,
0.00402532983571291,
0.014314520172774792
],
[
-0.23199507594108582,
-0.06083245947957039,
0.6751337647438049
],
[
0.37388452887535095,
-0.24616886675357819,
-0.5643936991691589
],
[
0.15403391420841217,
-0.09481936693191528,
0.742516815662384
],
[
-0.41656604409217834,
-0.4943179190158844,
-0.6661245822906494
],
[
-0.15232054889202118,
-0.1108267530798912,
-0.8480656147003174
]
]
| null | [
[
27.311601638793945,
0.4918380081653595,
0.0115130003541708
],
[
0.4918380081653595,
26.105924606323242,
-0.2957310080528259
],
[
0.0115130003541708,
-0.2957310080528259,
25.129558563232422
]
]
| true | null | null | -109.99707 | null | 1.69886 | 7.114338 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:25:21 | 8375920892223232701105274148827595249782952365505022352657152721891971869281964380610282522575758298392586038427898530466174377046703742091892677903357100 | PO_8375920892223232701105274 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_interTd_8"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 3149447563616829604725162632161276666487459400819591382332568634337052407956714623844910133674301847422498406882404479724978109589575333483964493483447318 | CO_3149447563616829604725162 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co2 | Co | A | [
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 2 | [
[
1.250391960144043,
-2.1657419204711914,
0
],
[
1.250391960144043,
2.1657419204711914,
0
],
[
0,
0,
4.033330917358398
]
]
| [
[
1.1448299884796143,
0.8630419969558716,
0.9611629843711853
],
[
1.3559540510177612,
-0.8630419969558716,
3.0721681118011475
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8701303042016255583989198586466867588961374036844225729607434462193269931186040021502934366754474276803164985093591466801684288002905755528856396444212989 | 1 | VASP | DFT-PBE | null | [
[
0.6695733666419983,
-0.6077351570129395,
0.8696694374084473
],
[
-0.6695727109909058,
0.6077344417572021,
-0.8696680665016174
]
]
| null | [
[
0.6712329983711243,
-0.3527500033378601,
0.3886150121688843
],
[
-0.3527500033378601,
-0.8835600018501282,
-0.3475770056247711
],
[
0.3886150121688843,
-0.3475770056247711,
0.9943779706954956
]
]
| true | null | null | -13.886627 | null | 1.254589 | 1.25459 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:29:07 | 12825171402238482248971881508641741742070950851393479920861431454772018677138079448601104600661098326981694282100818415609565928905569546421551156513517267 | PO_1282517140223848224897188 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10352409194978961982933159998725711061284047754927794289628510279790346155874311855863133513156106204225795697487973392808935434950035967159724563960942474 | CO_1035240919497896198293315 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-5.630928993225098,
0
],
[
2.500783920288086,
5.630928993225098,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.5676549673080444,
-0.692143976688385,
2.686491012573242
],
[
1.3789139986038208,
-1.2673799991607666,
7.408480167388916
],
[
2.1165969371795654,
2.0830719470977783,
3.501028060913086
],
[
2.653143882751465,
2.195096015930176,
7.361753940582275
],
[
1.9905760288238525,
-3.7513649463653564,
2.787523031234741
],
[
2.7590129375457764,
-3.65413498878479,
6.585575103759766
],
[
4.094474792480469,
-0.44332998991012573,
3.146980047225952
],
[
4.232324123382568,
-0.6671770215034485,
6.843711853027344
],
[
1.1308530569076538,
0.8637189865112305,
0.6857349872589111
],
[
0.3629339933395386,
0.6100379824638367,
4.922907829284668
],
[
2.5246810913085938,
3.4069149494171143,
1.4674789905548096
],
[
2.965233087539673,
3.456192970275879,
5.077932834625244
],
[
2.643601894378662,
-2.055975914001465,
1.0857919454574585
],
[
2.978626012802124,
-1.9088879823684692,
4.593658924102783
],
[
3.223844051361084,
0.5142809748649597,
1.1299660205841064
],
[
3.3900840282440186,
1.3110820055007935,
5.248280048370361
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8372078392584029711258230889110589449675464103518926303744652450864168727216387929512100275625374786081446496527655800938951192629835783402828811424317794 | 1 | VASP | DFT-PBE | null | [
[
-0.20975369215011597,
0.015091200359165668,
0.5998978018760681
],
[
0.5250784158706665,
0.25010138750076294,
-0.5491276979446411
],
[
-1.272150993347168,
-0.38070839643478394,
-1.3898078203201294
],
[
0.10356587171554565,
0.1922498345375061,
0.0785759836435318
],
[
0.2544003129005432,
0.4569028317928314,
0.2886509597301483
],
[
0.14665721356868744,
1.2878515720367432,
1.589638590812683
],
[
-0.02152719907462597,
-0.5589665174484253,
-0.1206030622124672
],
[
-0.5684272646903992,
0.038095321506261826,
0.24292470514774323
],
[
-1.5913348197937012,
0.4612610340118408,
0.09331820905208588
],
[
2.2228310108184814,
-1.5153589248657227,
-1.2346237897872925
],
[
0.4343568980693817,
0.039513539522886276,
-0.21574190258979797
],
[
0.11309543251991272,
2.0116629600524902,
0.4296334683895111
],
[
0.4717697501182556,
-0.4305116534233093,
0.08918403834104538
],
[
-0.23207201063632965,
-0.23069052398204803,
0.1681649386882782
],
[
0.9522688984870911,
-0.24234086275100708,
-0.09688063710927963
],
[
-1.3292827606201172,
-1.3948216438293457,
0.026818370446562767
]
]
| null | [
[
-18.44921875,
-1.2861440181732178,
2.611629009246826
],
[
-1.2861440181732178,
-27.616016387939453,
0.6424919962882996
],
[
2.611629009246826,
0.6424919962882996,
-22.81266975402832
]
]
| true | null | null | -102.583916 | null | 1.157698 | 2.959998 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:19:03 | 9251993373655708545198732271015566020530421917468708672520637425519583511215001949415792523697073442753867552738137501081507315779631230718127192101395663 | PO_9251993373655708545198732 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_2_19"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9112311407385354368898781650749222015800600473077642465212560881051118148254817496563124418885901755641158798557446976273997029361039927813919901036432395 | CO_9112311407385354368898781 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
2.494204044342041,
-4.320087909698486,
0
],
[
2.494204044342041,
4.320087909698486,
0
],
[
4.851562976837158,
0,
16.171876907348633
]
]
| [
[
5.008459091186523,
0.2382729947566986,
4.0963921546936035
],
[
5.101358890533447,
0.0415010005235672,
11.984018325805664
],
[
3.77205491065979,
-1.8308570384979248,
4.030389785766602
],
[
6.436651229858398,
2.398509979248047,
12.070601463317871
],
[
3.6060540676116943,
2.3639049530029297,
4.003500938415527
],
[
6.475586891174316,
-2.1030869483947754,
12.139920234680176
],
[
2.306809902191162,
0.389055997133255,
4.0013108253479
],
[
7.704174041748047,
0.2366890013217926,
12.058815002441406
],
[
4.166844844818115,
3.422837972640991,
5.970685958862305
],
[
6.388761043548584,
-0.954259991645813,
14.033186912536621
],
[
2.741658926010132,
1.4030300378799438,
6.139655113220215
],
[
7.414855003356934,
1.5735349655151367,
14.324686050415039
],
[
5.213149070739746,
1.2353039979934692,
6.19730806350708
],
[
7.216425895690918,
-3.2604660987854004,
14.00219440460205
],
[
3.905467987060547,
-0.7953940033912659,
6.111154079437256
],
[
6.338963985443115,
3.4295380115509033,
14.129406929016113
],
[
2.257925033569336,
3.890242099761963,
0.01806199923157692
],
[
5.070552825927734,
0.01040599960833788,
8.136181831359863
],
[
8.024101257324219,
-2.320225954055786,
15.790824890136719
],
[
3.8254599571228027,
-2.2930541038513184,
8.037925720214844
],
[
3.0840001106262207,
1.6732679605484009,
0.12102500349283218
],
[
3.839569091796875,
1.9240649938583374,
8.040660858154297
],
[
2.0779879093170166,
-0.33421000838279724,
0.15590199828147888
],
[
4.885625839233398,
4.1805901527404785,
8.036093711853027
],
[
1.143955945968628,
0.9817129969596863,
1.923699975013733
],
[
6.34032678604126,
0.9071559906005859,
10.35327434539795
],
[
4.673192024230957,
-1.2521740198135376,
2.052212953567505
],
[
5.317193031311035,
-1.4040720462799072,
10.116687774658203
],
[
2.1277360916137695,
-1.3432910442352295,
2.2473459243774414
],
[
5.458827018737793,
3.172518014907837,
9.975926399230957
],
[
3.629652976989746,
0.749472975730896,
2.24977707862854
],
[
3.9620048999786377,
0.9498329758644104,
10.029313087463379
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1568306779708910246436105341296214524864153645617986925999724566799475928403798925541532463692317874496559174575374055702650557165002506585090061196661741 | 1 | VASP | DFT-PBE | null | [
[
-0.413107693195343,
-0.15072497725486755,
-0.10942719131708145
],
[
0.722586452960968,
-0.0870148316025734,
0.7867782115936279
],
[
-1.6682298183441162,
-0.5979363918304443,
0.859946072101593
],
[
-0.2762226164340973,
-0.9435969591140747,
0.3113876283168793
],
[
0.0817224383354187,
-0.2656002342700958,
1.4083565473556519
],
[
0.07033681869506836,
0.5819463729858398,
-1.278333306312561
],
[
0.1780325472354889,
-1.2295706272125244,
0.8115850687026978
],
[
-0.3997332751750946,
-0.6964439153671265,
1.180594563484192
],
[
-1.479981541633606,
0.31691691279411316,
0.11035379767417908
],
[
0.016461310908198357,
1.495928168296814,
0.9000334143638611
],
[
-0.6294407844543457,
-0.07235267758369446,
-0.6579879522323608
],
[
-0.5076104402542114,
-2.6409168243408203,
-2.800855875015259
],
[
0.25395411252975464,
0.6232225894927979,
-1.2981665134429932
],
[
1.1572707891464233,
0.94139164686203,
0.1246405690908432
],
[
0.9198739528656006,
0.17836889624595642,
0.2988588809967041
],
[
-2.3656742572784424,
0.5692659616470337,
-0.7876189947128296
],
[
-0.007538029924035072,
1.7597829103469849,
-0.23790547251701355
],
[
-0.17621685564517975,
-1.6567198038101196,
0.27354732155799866
],
[
-0.16512009501457214,
-0.2608151435852051,
2.0948448181152344
],
[
0.6505904197692871,
0.7607738375663757,
0.7517330050468445
],
[
1.8753132820129395,
0.9402422308921814,
2.294217109680176
],
[
-0.08574184775352478,
1.7760308980941772,
-0.18723991513252258
],
[
0.2025253027677536,
-0.05590682849287987,
-0.5671202540397644
],
[
0.7640364170074463,
0.6085779666900635,
0.2906262278556824
],
[
-0.5932271480560303,
-0.38134822249412537,
-0.05414706841111183
],
[
0.6948414444923401,
-0.44575726985931396,
-2.527127265930176
],
[
0.9096004366874695,
-0.530388355255127,
0.12346097081899643
],
[
0.09333638101816177,
0.5871970057487488,
-0.4967987835407257
],
[
1.2429336309432983,
0.1671159267425537,
-1.7152636051177979
],
[
-1.14009690284729,
-0.7514700293540955,
0.7690885663032532
],
[
0.010257929563522339,
0.22719724476337433,
-1.491573452949524
],
[
0.06429774314165115,
-0.7674233913421631,
0.8192713856697083
]
]
| null | [
[
8.54298210144043,
1.8749159574508667,
3.121915102005005
],
[
1.8749159574508667,
20.47743034362793,
0.4156720042228699
],
[
3.121915102005005,
0.4156720042228699,
29.939041137695312
]
]
| true | null | null | -218.148346 | null | 1.553744 | 3.882899 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:24:27 | 5233410422379133446741814173897031707960464097212143758078374851791371562609338253115976685602509962429116920833112388690227177055702585972059374611765582 | PO_5233410422379133446741814 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_10_7"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10356099097845634129844933898018974241613671678886196137418049130354343066215328974697823179457201218691282976041763547685065444907616653746279942688985870 | CO_1035609909784563412984493 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
-0.02757200039923191,
1.5255069732666016,
2.083872079849243
],
[
0.030556999146938324,
4.3269147872924805,
8.136297225952148
],
[
2.4884181022644043,
1.4746990203857422,
2.0499579906463623
],
[
-1.2594749927520752,
2.191206932067871,
0.01165200024843216
],
[
-1.1711699962615967,
3.5087730884552,
2.168919086456299
],
[
1.2723150253295898,
2.1991209983825684,
8.128329277038574
],
[
1.2520829439163208,
3.625699043273926,
2.044248104095459
],
[
2.4838900566101074,
4.329183101654053,
4.078895092010498
],
[
0.00545499986037612,
1.5092560052871704,
6.044025897979736
],
[
-0.014739000238478184,
4.3029961585998535,
4.072995185852051
],
[
2.500216007232666,
1.4397200345993042,
6.113272190093994
],
[
-1.2390810251235962,
2.179248094558716,
4.07674503326416
],
[
-1.2299259901046753,
3.5984439849853516,
6.082303047180176
],
[
1.2671469449996948,
2.161659002304077,
4.062924861907959
],
[
1.184386968612671,
3.5151169300079346,
5.969517230987549
],
[
0.5352060198783875,
0.17149099707603455,
0.7467569708824158
],
[
4.583189010620117,
0.09313499927520752,
7.380288124084473
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 322102384062328309044324746284705593019296126273163752331556872524301388780615807046245021226471685113088365347119191373418845712484558445340065795350729 | 1 | VASP | DFT-PBE | null | [
[
-0.737301230430603,
1.8745336532592773,
2.6235551834106445
],
[
0.2172456830739975,
-0.27900075912475586,
-0.07848657667636871
],
[
0.07380201667547226,
-0.3137182593345642,
-0.11252313107252121
],
[
-0.15055344998836517,
0.37628301978111267,
0.04039321839809418
],
[
1.5817358493804932,
-1.797285556793213,
3.1635537147521973
],
[
0.20918625593185425,
0.6157903075218201,
-0.19797581434249878
],
[
-0.06271398812532425,
-0.021838229149580002,
0.3052147626876831
],
[
0.16978150606155396,
0.12402623891830444,
-0.14342735707759857
],
[
0.7477622032165527,
1.9284765720367432,
-2.345694065093994
],
[
0.12556445598602295,
0.6495856046676636,
-0.056713998317718506
],
[
0.12428923696279526,
-0.08633223921060562,
-0.09140174835920334
],
[
-0.5147926807403564,
-0.5837917923927307,
0.6898275017738342
],
[
0.15782183408737183,
-0.07486225664615631,
-0.414024293422699
],
[
0.19819538295269012,
-0.3876911699771881,
-0.6030987501144409
],
[
-2.0196592807769775,
-2.1087698936462402,
-3.344083070755005
],
[
0.8986361622810364,
0.014463819563388824,
0.024309489876031876
],
[
-1.0197306871414185,
0.06997016817331314,
0.5405421853065491
]
]
| null | [
[
19.07696533203125,
0.19493800401687622,
6.025267124176025
],
[
0.19493800401687622,
18.637468338012695,
0.358146995306015
],
[
6.025268077850342,
0.358146995306015,
32.269710540771484
]
]
| true | null | null | -112.681137 | null | 1.313462 | 4.439462 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:22:53 | 9267511220377809935241237188267372030192095911465280890595577579036163163971089905292010453719922138473325131287039142806676343519345940580726758801965138 | PO_9267511220377809935241237 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_dbP_17"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 1897411009114923123704177194603705272183154706250337703019983057197943795593341377554212066714190633721287245104552793333767442505445368042080673597232215 | CO_1897411009114923123704177 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co2 | Co | A | [
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 2 | [
[
1.250391960144043,
-2.1657419204711914,
0
],
[
1.250391960144043,
2.1657419204711914,
0
],
[
0,
0,
4.033330917358398
]
]
| [
[
1.151718020439148,
0.8532310128211975,
0.9624720215797424
],
[
1.3490660190582275,
-0.8532310128211975,
3.070858955383301
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8675800775595924885026667957320984243181488667015202938814171016999481679542107542960348757659003886877953284655741168437419622937219104115183806261383642 | 1 | VASP | DFT-PBE | null | [
[
0.614936113357544,
-0.5776415467262268,
0.8162266612052917
],
[
-0.6149395108222961,
0.5776453018188477,
-0.8162286281585693
]
]
| null | [
[
0.5869989991188049,
-0.34405699372291565,
0.3577669858932495
],
[
-0.34405699372291565,
-0.8595939874649048,
-0.3299640119075775
],
[
0.3577669858932495,
-0.3299640119075775,
0.8516619801521301
]
]
| true | null | null | -13.909319 | null | 1.173903 | 1.173905 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:31:58 | 11133607037528123875663951046384517727808388083763571388162295148147535318023458116545048339867798345310711645935212074590010406146755544387281330799150624 | PO_1113360703752812387566395 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 505394501189184832597079030952122258362291313707884991726810978391515729153499224321643966496399157354812930120441079131650927388638900546212706490176644 | CO_5053945011891848325970790 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
4.646780967712402,
0,
0
],
[
1.304826021194458,
3.2286078929901123,
0
],
[
0,
0,
8.126580238342285
]
]
| [
[
5.184879779815674,
1.356613039970398,
4.047715187072754
],
[
1.385172963142395,
0.7659760117530823,
0.02922300063073635
],
[
4.033144950866699,
2.7062389850616455,
7.0019850730896
],
[
4.035416126251221,
2.7448079586029053,
3.0543599128723145
],
[
2.6529369354248047,
1.250040054321289,
6.1585798263549805
],
[
4.126216888427734,
0.9938920140266418,
2.006442070007324
],
[
1.696262001991272,
2.837275981903076,
3.137415885925293
],
[
1.4349770545959473,
2.597048044204712,
7.174797058105469
],
[
5.0744171142578125,
1.149001955986023,
6.123094081878662
],
[
2.8522629737854004,
2.9483630657196045,
5.05272912979126
],
[
5.21458101272583,
2.3543860912323,
1.0188510417938232
],
[
1.8564180135726929,
1.013880968093872,
2.0734059810638428
],
[
3.7363059520721436,
0.9015809893608093,
8.011069297790527
],
[
2.8821630477905273,
2.3816380500793457,
1.041604995727539
],
[
5.1460862159729,
3.0654330253601074,
5.092023849487305
],
[
2.812427043914795,
1.3749879598617554,
3.9893670082092285
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5449324111259247901478034763964581851233108578275052192806103061411013885339173239713259640022757364580483945534696650163847469488670782049677985680980374 | 1 | VASP | DFT-PBE | null | [
[
0.4618721604347229,
-1.0940033197402954,
-0.38656213879585266
],
[
1.0478484630584717,
1.0995678901672363,
-2.673903703689575
],
[
-3.27657151222229,
-2.1811206340789795,
0.623751163482666
],
[
0.6636272072792053,
0.6908305287361145,
-0.020794739946722984
],
[
-0.7964757680892944,
1.6089210510253906,
-0.2194630652666092
],
[
-0.5517066121101379,
-2.2712998390197754,
0.4845919907093048
],
[
-0.43243059515953064,
-1.0288453102111816,
-1.6668697595596313
],
[
3.5275979042053223,
0.12463091313838959,
-0.32267361879348755
],
[
-0.023541169241070747,
-0.14105364680290222,
0.5903511643409729
],
[
1.4241424798965454,
3.442756175994873,
1.1836373805999756
],
[
-1.025728702545166,
3.0019354820251465,
0.21015721559524536
],
[
-1.9216922521591187,
-0.6281976699829102,
0.8927448391914368
],
[
0.19931228458881378,
2.285731554031372,
1.5551108121871948
],
[
-0.5867248177528381,
0.5969523787498474,
0.47352877259254456
],
[
0.4559656083583832,
-0.29024675488471985,
-0.2054043859243393
],
[
0.8343173861503601,
-5.216119766235352,
-0.5185254216194153
]
]
| null | [
[
97.56739807128906,
-6.961842060089111,
4.169548988342285
],
[
-6.961842060089111,
199.3363494873047,
-0.8018739819526672
],
[
4.169548988342285,
-0.8018739819526672,
126.22196197509766
]
]
| true | null | null | -82.515694 | null | 2.408695 | 5.307811 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:32:39 | 418966976440660928146614837298104926028767505176938022628255583314125352411719478846819407636134209171512208127618150457982385656414680347084849781700417 | PO_4189669764406609281466148 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter2_2_mp-1271679_elastic_B222_dist03_1_1800_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 8440802829898130957515613496902166854673085487743740313230336650722036365531702053805523283394739322439442985284334760418220409214469841864287049195643277 | CO_8440802829898130957515613 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
3.9302899837493896,
0,
0
],
[
-0.747868001461029,
3.858480930328369,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
2.948004961013794,
0.8026260137557983,
3.6031839847564697
],
[
1.4025919437408447,
0.35075798630714417,
7.672959804534912
],
[
2.32539701461792,
2.7562670707702637,
2.6354429721832275
],
[
1.5139379501342773,
2.125185966491699,
6.4478678703308105
],
[
0.3053149878978729,
3.8221490383148193,
3.4074950218200684
],
[
3.2896170616149902,
0.8099920153617859,
7.646687030792236
],
[
0.27241501212120056,
1.9405529499053955,
2.4373819828033447
],
[
-0.5074769854545593,
2.8784539699554443,
6.675518035888672
],
[
0.5198469758033752,
2.192673921585083,
0.46129098534584045
],
[
1.1019279956817627,
1.9910379648208618,
4.334249973297119
],
[
0.35514500737190247,
0.051468998193740845,
1.3883370161056519
],
[
1.7031439542770386,
0.08743900060653687,
5.416941165924072
],
[
2.252228021621704,
0.7700520157814026,
1.6137919425964355
],
[
3.604264974594116,
0.9836040139198303,
5.629779815673828
],
[
2.3747010231018066,
2.6126270294189453,
0.47334399819374084
],
[
2.921211004257202,
2.8344860076904297,
4.6890130043029785
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12100475299279141925713946575498245258731248566564503985444707977729550073006476746256849654231685504975052874593296806460007500271233209069477018746691637 | 1 | VASP | DFT-PBE | null | [
[
-0.07230596244335175,
0.9536316990852356,
2.75956392288208
],
[
0.8326566219329834,
-0.873839259147644,
-0.8650393486022949
],
[
-3.6133615970611572,
-0.7308355569839478,
0.16091716289520264
],
[
0.06031259894371033,
-0.628776490688324,
0.5157926678657532
],
[
-0.14708198606967926,
1.603768229484558,
-1.6009503602981567
],
[
-0.8959853053092957,
-0.08324451744556427,
-1.1441088914871216
],
[
1.8926482200622559,
-1.0372607707977295,
-1.5297837257385254
],
[
0.055120259523391724,
0.009264430031180382,
0.5876853466033936
],
[
-0.04801623150706291,
-0.7425836324691772,
0.07908531278371811
],
[
-1.300237774848938,
-1.0289338827133179,
0.46531614661216736
],
[
0.834132969379425,
1.7877509593963623,
1.056782603263855
],
[
0.21860447525978088,
0.687617301940918,
0.6245284676551819
],
[
0.6863842010498047,
-0.06611250340938568,
-0.3007621467113495
],
[
1.3407764434814453,
-0.27122247219085693,
0.4098186492919922
],
[
-0.39274632930755615,
0.3254944086074829,
-1.9521586894989014
],
[
0.5483671426773071,
0.09535408765077591,
0.733869731426239
]
]
| null | [
[
136.7802276611328,
18.783662796020508,
5.914635181427002
],
[
18.783662796020508,
114.20693969726562,
2.782701015472412
],
[
5.914635181427002,
2.782701015472412,
134.98684692382812
]
]
| true | null | null | -87.463905 | null | 1.665946 | 3.69004 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:25:47 | 1994870766653116539252052468331756173020427908789754398334163600991806138818795736524243444919143210393040596797924005458441802942354085879394389770607935 | PO_1994870766653116539252052 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_3_450_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 920820654172016991351649340524587252967916433529866128673352136643900556416171299887721442437595315762553680106313377449789897840077572442977721162727184 | CO_9208206541720169913516493 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
2.437973976135254,
0,
8.126580238342285
]
]
| [
[
1.3611509799957275,
-0.3186520040035248,
0.8549649715423584
],
[
3.9778800010681152,
3.4238359928131104,
5.239066123962402
],
[
2.261194944381714,
1.6728249788284302,
1.2983629703521729
],
[
2.5451691150665283,
1.1806570291519165,
5.138827800750732
],
[
1.9715960025787354,
-2.539984941482544,
0.8423190116882324
],
[
5.1069722175598145,
1.469655990600586,
4.904335021972656
],
[
3.741748094558716,
-0.5798239707946777,
0.9558449983596802
],
[
4.01741886138916,
-0.7321320176124573,
5.205142021179199
],
[
1.1903820037841797,
0.373524010181427,
2.9637980461120605
],
[
6.288453102111816,
0.7775400280952454,
6.906117916107178
],
[
4.834958076477051,
-1.5804489850997925,
3.328071117401123
],
[
5.171023845672607,
-1.3810219764709473,
6.9722819328308105
],
[
2.540036916732788,
-1.6845680475234985,
3.0074350833892822
],
[
4.75560188293457,
2.9635560512542725,
7.291472911834717
],
[
3.5199079513549805,
0.6167340278625488,
3.0789260864257812
],
[
3.9258780479431152,
0.6465470194816589,
7.025704860687256
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2760943761105485382932621411207153507682015899185650362563988661809846463069339972145904509144812814119434216006381885503365779655970773895099078748840806 | 1 | VASP | DFT-PBE | null | [
[
-1.247660756111145,
-1.5828778743743896,
0.21445760130882263
],
[
-0.2941577136516571,
0.3569850027561188,
-2.777341365814209
],
[
-0.13296842575073242,
0.26910048723220825,
-0.9325480461120605
],
[
0.7783322334289551,
1.1491260528564453,
-0.7590262293815613
],
[
1.5789618492126465,
-0.8996858596801758,
0.2314227968454361
],
[
-0.056602269411087036,
-1.137643575668335,
0.6662102341651917
],
[
-0.5583345293998718,
0.6596827507019043,
1.1832650899887085
],
[
-1.4534380435943604,
-0.12124980241060257,
-0.4749029576778412
],
[
-0.8144451379776001,
0.5205326676368713,
1.169318675994873
],
[
-0.5281243920326233,
0.6304672360420227,
1.5794618129730225
],
[
0.9507585167884827,
0.20593293011188507,
-0.8419946432113647
],
[
-2.70601749420166,
-1.1624438762664795,
1.6268872022628784
],
[
-0.6179890632629395,
0.9952493906021118,
-0.9288739562034607
],
[
4.51596212387085,
-1.2806907892227173,
-0.06931429356336594
],
[
1.314186692237854,
-0.17853675782680511,
-0.1344708949327469
],
[
-0.7288206219673157,
1.576158881187439,
0.24800504744052887
]
]
| null | [
[
9.115569114685059,
-1.5905580520629883,
-1.9669599533081055
],
[
-1.5905580520629883,
9.568949699401855,
0.6211040019989014
],
[
-1.9669599533081055,
0.6211040019989014,
16.37812042236328
]
]
| true | null | null | -108.584038 | null | 1.923785 | 4.694559 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:40:49 | 523682297601776004601684362573654106353532632220874563958344362877878076373996913538751557028130013624091199765350186882884427117104760414129284141208461 | PO_5236822976017760046016843 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_10_11"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 2618343574579807934689571618655681837255807659109410278373534163954317527086517331882006756946941758225420532721193630780935693671528150298046850483985594 | CO_2618343574579807934689571 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
0,
0,
5.646663188934326
]
]
| [
[
1.2923170328140259,
-0.6820080280303955,
3.1186180114746094
],
[
0.9503620266914368,
-0.8522689938545227,
1.3363699913024902
],
[
1.8807740211486816,
1.9595550298690796,
3.1634910106658936
],
[
3.1686959266662598,
1.0136909484863281,
2.1843719482421875
],
[
2.4784860610961914,
-3.1860508918762207,
3.584963083267212
],
[
2.2717719078063965,
-2.5859429836273193,
1.7099930047988892
],
[
4.0926079750061035,
-0.33078300952911377,
3.762289047241211
],
[
3.109541893005371,
-0.8113210201263428,
2.101707935333252
],
[
1.4145740270614624,
0.8731949925422668,
0.9629549980163574
],
[
1.5029670000076294,
0.5079270005226135,
4.770559787750244
],
[
2.0119729042053223,
2.469822883605957,
0.9684320092201233
],
[
2.9147250652313232,
3.080070972442627,
4.8947319984436035
],
[
2.534677028656006,
-1.275244951248169,
0.1557369977235794
],
[
2.7586259841918945,
-1.5214869976043701,
4.124053955078125
],
[
4.41275691986084,
0.1073329970240593,
0.29260098934173584
],
[
3.2177000045776367,
1.2335129976272583,
4.815767765045166
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1827411341527122499283978393069009553183415651337057852193064931696915375578342937235962656392327324987198951478718834611293060044562483642879925540989449 | 1 | VASP | DFT-PBE | null | [
[
-2.950904130935669,
1.1220579147338867,
0.8306795954704285
],
[
1.365185260772705,
-2.459848642349243,
1.5538805723190308
],
[
0.5749845504760742,
0.807917058467865,
0.06681521236896515
],
[
-1.0112892389297485,
1.472739338874817,
-0.04772989824414253
],
[
1.6066792011260986,
-0.48975202441215515,
-2.341456890106201
],
[
1.0782634019851685,
-0.3707517981529236,
-2.3872649669647217
],
[
0.6240478754043579,
-1.5952876806259155,
-0.7092819809913635
],
[
2.118220567703247,
-2.2102742195129395,
-1.6045589447021484
],
[
0.16266833245754242,
-2.9632019996643066,
1.1944321393966675
],
[
-1.5255072116851807,
0.09842971712350845,
-1.5546115636825562
],
[
-2.034836769104004,
2.140843152999878,
-0.28481152653694153
],
[
2.179203510284424,
-1.4541716575622559,
-0.9124249219894409
],
[
0.6963975429534912,
1.0854945182800293,
2.9956231117248535
],
[
-2.2796316146850586,
0.5534045100212097,
0.03883742168545723
],
[
-3.203873872756958,
3.621594190597534,
1.458053469657898
],
[
2.599506139755249,
0.6414003372192383,
1.703853964805603
]
]
| null | [
[
165.0996551513672,
20.215700149536133,
-2.8948960304260254
],
[
20.215700149536133,
194.72463989257812,
4.363303184509277
],
[
-2.8948960304260254,
4.363303184509277,
167.69532775878906
]
]
| true | null | null | -64.953484 | null | 2.815595 | 5.050413 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:14:58 | 2506172393005603628229789114310789015701183356376664648780199592255128989609404613073547270543109277685502696767170855944496888192701298008555010189320060 | PO_2506172393005603628229789 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_5_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 12808975074892404987490964154571361535536049491897261671468795744583838193927644215326581861622500200409450874755005456535031746875411720072735528292998626 | CO_1280897507489240498749096 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
0,
0,
10.486660957336426
]
]
| [
[
1.1351100206375122,
-0.6774960160255432,
3.039525032043457
],
[
1.3762019872665405,
-0.7468630075454712,
7.069930076599121
],
[
2.4225900173187256,
1.4812639951705933,
2.9744019508361816
],
[
2.498141050338745,
1.4923039674758911,
7.195906162261963
],
[
2.4673709869384766,
-2.8527910709381104,
2.962451934814453
],
[
2.5586140155792236,
-2.834346055984497,
7.155882835388184
],
[
3.7881920337677,
-0.6864230036735535,
2.989557981491089
],
[
3.810317039489746,
-0.6238899827003479,
7.15304708480835
],
[
1.2012039422988892,
0.5760549902915955,
0.8994690179824829
],
[
1.2751749753952026,
0.7601720094680786,
5.077304840087891
],
[
2.4989569187164307,
2.850584030151367,
0.9363170266151428
],
[
2.5725300312042236,
2.9292941093444824,
5.1433210372924805
],
[
2.53971791267395,
-1.5706690549850464,
0.9372320175170898
],
[
2.3754520416259766,
-1.4478139877319336,
5.093286991119385
],
[
3.6712429523468018,
0.6624159812927246,
0.9175729751586914
],
[
3.8217380046844482,
0.6882020235061646,
4.9880900382995605
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11626111513485624121616224160089762780261129550757641202298749883511731632411655650947076603770776486315824089545880115444234618200753402172748501421443271 | 1 | VASP | DFT-PBE | null | [
[
0.9009082317352295,
-0.22343528270721436,
-0.6685136556625366
],
[
-0.6121537685394287,
0.54169762134552,
0.2402111142873764
],
[
0.30470970273017883,
-0.27719929814338684,
-0.32483717799186707
],
[
0.19063180685043335,
-0.008682619780302048,
-0.7177138328552246
],
[
-0.09006813913583755,
0.10869555175304413,
-0.37268373370170593
],
[
-0.02420566976070404,
-0.3047400116920471,
-0.5839034914970398
],
[
-0.8720532655715942,
-0.17065119743347168,
-0.3605134189128876
],
[
0.12544164061546326,
-0.1828744262456894,
-0.5718855857849121
],
[
0.16009260714054108,
0.4365835189819336,
0.588480532169342
],
[
0.1024574413895607,
0.23499280214309692,
0.4595934748649597
],
[
-0.11378169059753418,
-0.22498148679733276,
0.36040180921554565
],
[
-1.0187773704528809,
-0.43970584869384766,
0.17628465592861176
],
[
-0.19848814606666565,
0.2843180000782013,
0.4280332028865814
],
[
1.5868138074874878,
0.006712689995765686,
-0.11923892050981522
],
[
0.1380128264427185,
0.06139285862445831,
0.6179609894752502
],
[
-0.5801858305931091,
0.15922516584396362,
0.8474867343902588
]
]
| null | [
[
-9.736967086791992,
0.013280999846756458,
-1.0044970512390137
],
[
0.013280999846756458,
-10.198807716369629,
-1.1314810514450073
],
[
-1.0044970512390137,
-1.1314810514450073,
-15.187853813171387
]
]
| true | null | null | -106.339859 | null | 0.784396 | 1.591302 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:42:59 | 7474531363916173576363402337614845043186510761139682875712156596898844267545061642993272675944562193499116192451075758078248607402465898203821550040191577 | PO_7474531363916173576363402 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_4_11"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4021161576963665925450402401785589155842755416572771458039451550250579051285741720018541821352413308535683015600648741655287219011871350900004958877747135 | CO_4021161576963665925450402 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
2.437973976135254,
0,
8.126580238342285
]
]
| [
[
1.1180139780044556,
-0.49261200428009033,
0.8204879760742188
],
[
3.997446060180664,
3.3900630474090576,
5.1708269119262695
],
[
2.2304799556732178,
1.6370680332183838,
1.108288049697876
],
[
2.6152870655059814,
1.2526750564575195,
4.947519779205322
],
[
2.165821075439453,
-2.5707969665527344,
0.7950360178947449
],
[
5.1151652336120605,
1.5167640447616577,
4.979269981384277
],
[
3.718549966812134,
-0.5920760035514832,
1.0004709959030151
],
[
3.9214720726013184,
-0.9956160187721252,
5.140796184539795
],
[
3.491734027862549,
-3.7923080921173096,
3.1764209270477295
],
[
6.3580121994018555,
0.8585140109062195,
7.049376964569092
],
[
4.8597331047058105,
-1.466048002243042,
3.223050117492676
],
[
5.163726806640625,
-1.469419002532959,
7.170661926269531
],
[
2.468782901763916,
-1.6144729852676392,
3.1248209476470947
],
[
4.909008979797363,
3.0780019760131836,
7.243714809417725
],
[
3.6572110652923584,
0.6483219861984253,
3.000296115875244
],
[
3.906291961669922,
0.6119400262832642,
7.061635971069336
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11953762047510447606125221685300864999164512953169427534025375100501372139588736427402249427539559666151450505157978976263732851642261533582747718129925915 | 1 | VASP | DFT-PBE | null | [
[
0.6930378675460815,
0.05207126960158348,
2.6926276683807373
],
[
-1.8486052751541138,
1.6403676271438599,
-0.6529048085212708
],
[
0.43068426847457886,
-0.828199028968811,
0.10154006630182266
],
[
0.19693899154663086,
-0.31030672788619995,
1.099181056022644
],
[
0.6804463267326355,
-1.2780232429504395,
2.722515821456909
],
[
-0.3605259656906128,
-2.901496171951294,
1.834632158279419
],
[
-0.9114832878112793,
0.6800261735916138,
0.6956103444099426
],
[
-0.13353069126605988,
2.004713296890259,
0.9723377227783203
],
[
1.6948143243789673,
0.17281502485275269,
-1.3057730197906494
],
[
-1.2702189683914185,
-0.5792652368545532,
-0.851207435131073
],
[
0.9345788359642029,
-0.7951321005821228,
-1.7418034076690674
],
[
-0.5397891402244568,
0.9542691707611084,
-1.66241455078125
],
[
-0.3895505666732788,
1.4218558073043823,
-1.901126742362976
],
[
1.191635251045227,
-1.9776469469070435,
-1.0985368490219116
],
[
-0.4984484612941742,
0.21000996232032776,
-0.08528193831443787
],
[
0.129914328455925,
1.5340209007263184,
-0.8198151588439941
]
]
| null | [
[
6.462238788604736,
0.5786799788475037,
-0.6486600041389465
],
[
0.5786799788475037,
9.655712127685547,
1.3693439960479736
],
[
-0.6486600041389465,
1.3693439960479736,
11.43004035949707
]
]
| true | null | null | -109.286575 | null | 2.043351 | 3.451744 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:35:35 | 13287920584984205128450881858679738843916952694539073331801152941583873478645829151803167265085059167924699141884833939262020261255067558609831734371371393 | PO_1328792058498420512845088 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_10_14"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 873332921702414300176513203316123580905942738569930570531495154260170742312264978932112900079534513836471881763887618221860158196007667807636629720741969 | CO_8733329217024143001765132 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
1.7459429502487183,
-4.320087909698486,
0
],
[
1.7459429502487183,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
0.4611789882183075,
0.010610000230371952,
4.035653114318848
],
[
0.42886000871658325,
-0.003920000046491623,
12.127335548400879
],
[
1.258188009262085,
2.158358097076416,
4.054993152618408
],
[
1.268841028213501,
2.1402740478515625,
12.138930320739746
],
[
1.2393569946289062,
-2.141432046890259,
4.039504051208496
],
[
1.255403995513916,
-2.126354932785034,
12.12011432647705
],
[
2.01963210105896,
0.010014999657869339,
4.0442280769348145
],
[
2.043342113494873,
-0.0008559999987483025,
12.134814262390137
],
[
1.730409026145935,
-0.7619370222091675,
6.05946683883667
],
[
1.7070250511169434,
-0.7999699711799622,
14.151263236999512
],
[
2.5032360553741455,
1.3636260032653809,
6.074231147766113
],
[
2.5031189918518066,
1.3826169967651367,
14.146029472351074
],
[
0.7345489859580994,
1.4227780103683472,
6.0561017990112305
],
[
0.7586119771003723,
1.4237860441207886,
14.149331092834473
],
[
1.5379630327224731,
3.553554058074951,
6.062030792236328
],
[
1.5327860116958618,
3.5991370677948,
14.159811973571777
],
[
0.44854000210762024,
-0.005421999841928482,
16.144184112548828
],
[
0.4269860088825226,
-0.02894599922001362,
8.105783462524414
],
[
1.232488989830017,
2.117856979370117,
0.00672199996188283
],
[
1.2453490495681763,
2.104552984237671,
8.102347373962402
],
[
1.2294989824295044,
-2.140691041946411,
0.0068350001238286495
],
[
1.2743419408798218,
-2.115032911300659,
8.080157279968262
],
[
2.026949882507324,
-0.015867000445723534,
0.006105999927967787
],
[
2.030726909637451,
0.016881000250577927,
8.064949989318848
],
[
1.7170790433883667,
0.7767699956893921,
2.0078160762786865
],
[
1.730018973350525,
0.7687169909477234,
10.089728355407715
],
[
0.7433180212974548,
-1.4271869659423828,
2.0273959636688232
],
[
0.7309219837188721,
-1.4255130290985107,
10.105250358581543
],
[
2.500962972640991,
-1.3647569417953491,
2.0275650024414062
],
[
2.498089075088501,
-1.3631750345230103,
10.114299774169922
],
[
1.5216070413589478,
-3.5713770389556885,
2.0234971046447754
],
[
1.5539610385894775,
-3.557094097137451,
10.111665725708008
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10238610262655117416552570332620626408942673316623911912162895998149403090434719957114253431964242896524936895961696310796864689742336774121561033266536677 | 1 | VASP | DFT-PBE | null | [
[
-12.975539207458496,
0.031155170872807503,
-0.02206888049840927
],
[
-8.966588973999023,
0.23910921812057495,
-0.08249065279960632
],
[
-1.078879475593567,
0.8366739153862,
-0.2274470031261444
],
[
-0.8168773651123047,
0.354352742433548,
-0.21358120441436768
],
[
1.4467558860778809,
-0.8456485271453857,
0.2707846462726593
],
[
1.131168246269226,
-0.774707555770874,
0.1432119607925415
],
[
12.853379249572754,
-0.06303033977746964,
-0.04971664026379585
],
[
9.013566017150879,
0.27109915018081665,
-0.0806674063205719
],
[
-13.78869342803955,
-1.7761646509170532,
0.021175390109419823
],
[
-12.172001838684082,
-2.0370242595672607,
-0.21358858048915863
],
[
-1.497877597808838,
-0.4460357427597046,
0.16757318377494812
],
[
-0.18554410338401794,
-0.6943484544754028,
0.029118990525603294
],
[
1.1921883821487427,
-2.0410428047180176,
-0.010747600346803665
],
[
-0.18797604739665985,
-2.165386915206909,
0.010302700102329254
],
[
13.859496116638184,
-1.0574058294296265,
0.0255969800055027
],
[
12.186312675476074,
-0.5834236741065979,
-0.0779898390173912
],
[
-11.69057559967041,
0.17721056938171387,
0.16588528454303741
],
[
-10.06836223602295,
-0.3431242108345032,
0.1707928329706192
],
[
-0.024415060877799988,
0.777539849281311,
0.3426816463470459
],
[
1.842349648475647,
0.3820650279521942,
0.339945912361145
],
[
0.40184709429740906,
-0.7031079530715942,
-0.3457818329334259
],
[
-1.5600100755691528,
-0.3700626492500305,
-0.4866437315940857
],
[
11.6080904006958,
-0.13562361896038055,
0.22191326320171356
],
[
10.068528175354004,
0.34059154987335205,
-0.2694375813007355
],
[
-13.981596946716309,
1.9270710945129395,
-0.042366039007902145
],
[
-12.529358863830566,
1.5178091526031494,
0.0869375467300415
],
[
0.5416873097419739,
2.1794025897979736,
-0.15625329315662384
],
[
1.1340829133987427,
2.0073983669281006,
-0.13776060938835144
],
[
-0.8865899443626404,
0.4927341639995575,
-0.007349830120801926
],
[
-1.4316096305847168,
0.67095947265625,
0.10502929240465164
],
[
14.09029483795166,
0.7523823976516724,
0.06259609013795853
],
[
12.47341251373291,
1.0787540674209595,
0.26054859161376953
]
]
| null | [
[
650.0499877929688,
0.6050400137901306,
0.7819820046424866
],
[
0.6050400137901306,
198.47300720214844,
0.20611299574375153
],
[
0.7819820046424866,
0.20611299574375153,
166.86102294921875
]
]
| true | null | null | -117.857948 | null | 6.802234 | 14.113839 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:43:31 | 1692770834961001691979365088216186095446286769984409937014158780286215553403301974747242397695687190051870965658408356723607446710379951294065649774205171 | PO_1692770834961001691979365 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_1_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 6086907268216986208989880777834973284586917928497544883701483756616159436003858810613151333216074065825857353505687138799918838833530163133537031755621480 | CO_6086907268216986208989880 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
4.988408088684082,
0,
0
],
[
-2.494204044342041,
4.320087909698486,
0
],
[
0,
0,
11.320313453674316
]
]
| [
[
2.979633092880249,
0.6048210263252258,
5.271403789520264
],
[
-0.7320230007171631,
3.7420129776000977,
0.9513660073280334
],
[
0.41298601031303406,
2.794965982437134,
5.3393049240112305
],
[
0.3698909878730774,
0.6279990077018738,
11.009610176086426
],
[
0.3070780038833618,
0.5609959959983826,
5.2080078125
],
[
1.771662950515747,
3.83427095413208,
1.1290260553359985
],
[
-0.8071119785308838,
1.5720429420471191,
3.8214099407196045
],
[
-0.7618269920349121,
1.5790820121765137,
1.0943759679794312
],
[
-0.9059299826622009,
1.5699959993362427,
6.827295780181885
],
[
1.7017250061035156,
3.606234073638916,
3.7028920650482178
],
[
3.058703899383545,
2.6805999279022217,
5.318644046783447
],
[
1.8996050357818604,
1.70517897605896,
3.9371790885925293
],
[
1.6124440431594849,
1.5141940116882324,
6.6686248779296875
],
[
-0.6544449925422668,
3.791656017303467,
3.9295148849487305
],
[
-0.783282995223999,
3.7767438888549805,
6.622450828552246
],
[
0.34998399019241333,
2.8047640323638916,
2.5942249298095703
],
[
3.039602041244507,
0.488862007856369,
10.894454956054688
],
[
2.9058680534362793,
0.2989499866962433,
8.252886772155762
],
[
0.47502198815345764,
2.6977128982543945,
10.865232467651367
],
[
1.7746469974517822,
3.6656270027160645,
6.742061138153076
],
[
4.085134029388428,
1.5518620014190674,
9.54649829864502
],
[
0.5571249723434448,
0.6293619871139526,
8.235611915588379
],
[
2.9394190311431885,
2.555229902267456,
11.087356567382812
],
[
2.817326068878174,
2.7661919593811035,
7.936970233917236
],
[
2.7700560092926025,
0.6832230091094971,
2.3242850303649902
],
[
1.9902230501174927,
1.7392950057983398,
9.460786819458008
],
[
1.5803300142288208,
1.6949379444122314,
1.121127963066101
],
[
1.8744159936904907,
3.80759596824646,
9.493833541870117
],
[
0.6301530003547668,
0.5133110284805298,
2.5654289722442627
],
[
0.35845500230789185,
2.682260036468506,
8.324867248535156
],
[
3.1294589042663574,
2.701129913330078,
2.4562220573425293
],
[
-0.8390700221061707,
3.880289077758789,
9.712363243103027
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10473166117337125775672475625492824154317115237365596122220958215138979414868648229521522848616024467053588024978629367360000148543275716606814394793496061 | 1 | VASP | DFT-PBE | null | [
[
1.7406989336013794,
-2.4841105937957764,
1.7062530517578125
],
[
-0.4908280074596405,
1.5155991315841675,
-0.5014498829841614
],
[
2.1888420581817627,
-4.3722429275512695,
-0.293192982673645
],
[
2.11799693107605,
-1.9255199432373047,
-1.497579574584961
],
[
0.9800485372543335,
-0.7266586422920227,
0.7072075605392456
],
[
-1.0376648902893066,
-1.792442798614502,
0.798559844493866
],
[
0.3328647315502167,
-1.0026600360870361,
-0.1381530612707138
],
[
1.7197624444961548,
1.247583031654358,
0.8599193692207336
],
[
2.3851051330566406,
-1.1693843603134155,
0.46172431111335754
],
[
1.2296886444091797,
7.666414260864258,
2.685173273086548
],
[
-0.8832316398620605,
1.5492534637451172,
-0.5629159212112427
],
[
-3.7727115154266357,
-3.6909525394439697,
-0.20187315344810486
],
[
-0.12814271450042725,
1.5834782123565674,
-0.20436504483222961
],
[
-3.0870614051818848,
2.3020293712615967,
1.7321418523788452
],
[
0.32876279950141907,
0.9222575426101685,
2.7876570224761963
],
[
1.2090535163879395,
-3.9818942546844482,
-5.558253765106201
],
[
-0.3483704924583435,
-0.40983596444129944,
3.4924721717834473
],
[
0.20137803256511688,
4.959263801574707,
-4.15334939956665
],
[
1.7332231998443604,
-0.5404619574546814,
-0.5606380701065063
],
[
-3.8501641750335693,
4.97380256652832,
-2.898789882659912
],
[
1.6280262470245361,
3.640005588531494,
-1.995358943939209
],
[
0.4118017256259918,
-1.3546520471572876,
-1.607860803604126
],
[
-0.7377362251281738,
3.6886587142944336,
0.22759099304676056
],
[
5.005884647369385,
-2.390472650527954,
4.269661903381348
],
[
3.3068630695343018,
-4.137209892272949,
2.2046470642089844
],
[
-4.284859657287598,
-2.5033702850341797,
1.5597620010375977
],
[
-1.5051181316375732,
0.738111138343811,
-1.884558081626892
],
[
-0.16617894172668457,
-1.424673318862915,
2.34938645362854
],
[
-2.218071937561035,
1.0616860389709473,
-0.02009440027177334
],
[
0.23221628367900848,
-1.329689621925354,
-2.0188181400299072
],
[
-1.527509093284607,
2.1653857231140137,
-1.0883020162582397
],
[
-2.714693546295166,
-2.7777483463287354,
-0.6562387347221375
]
]
| null | [
[
219.25474548339844,
-2.998771905899048,
2.7078731060028076
],
[
-2.998771905899048,
309.9498291015625,
-2.8282840251922607
],
[
2.7078731060028076,
-2.8282840251922607,
267.02105712890625
]
]
| true | null | null | -172.396088 | null | 3.692476 | 8.215607 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:27:27 | 8104468759415247638594451789804510618170577822881736049467325002610001722541816820115945962602122950366902192076310866831111571005740537715311517795303158 | PO_8104468759415247638594451 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter2_1_mp-1183710_elastic_B222_dist03_5_1800_0"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 12211569185258092956641954764617511897451594995864490475071555552119016458142411120431498519766957715161106409799475839171885611983615642472909357820571116 | CO_1221156918525809295664195 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.0000670000008540228,
0.009093999862670898,
8.128647804260254
],
[
0.012252000160515308,
1.4575779438018799,
2.0357871055603027
],
[
2.4937140941619873,
0.01597299985587597,
0.008294000290334225
],
[
2.5046610832214355,
1.4565130472183228,
2.0412509441375732
],
[
-1.249758005142212,
2.1652181148529053,
8.136322021484375
],
[
-1.2291500568389893,
3.621664047241211,
2.0300710201263428
],
[
1.2574800252914429,
2.1770660877227783,
0.0019910000264644623
],
[
1.2243130207061768,
3.602273941040039,
2.0412778854370117
],
[
2.4958391189575195,
4.339991092681885,
4.073037147521973
],
[
-0.009298999793827534,
1.4211679697036743,
6.10673713684082
],
[
-0.0032430000137537718,
4.337202072143555,
4.07647705078125
],
[
2.5184640884399414,
1.4553229808807373,
6.103817939758301
],
[
-1.2475119829177856,
2.16271710395813,
4.062637805938721
],
[
-1.2468019723892212,
3.615048885345459,
6.104561805725098
],
[
1.2629339694976807,
2.165158987045288,
4.067686080932617
],
[
1.243973970413208,
3.6389880180358887,
6.1172308921813965
],
[
2.5075650215148926,
4.335793972015381,
2.010874032974243
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 633372800067025612367069507336951387110451420374411661373846075074343714757378343452733909897318382091775117529819112982688404235939698610917405843783952 | 1 | VASP | DFT-PBE | null | [
[
-0.057606860995292664,
-0.07664051651954651,
-6.829344749450684
],
[
-0.004629590082913637,
24.71444320678711,
0.36171823740005493
],
[
0.09412969648838043,
-0.09614692628383636,
-0.1678467094898224
],
[
0.10703147947788239,
-0.043677810579538345,
-0.0238508190959692
],
[
0.005843370221555233,
0.09724602103233337,
-0.06871137022972107
],
[
21.31238555908203,
-12.23879623413086,
0.3407905399799347
],
[
-0.04682479053735733,
0.048363979905843735,
-0.165861576795578
],
[
-20.559988021850586,
-11.752833366394043,
0.3849925398826599
],
[
0.03272711858153343,
-0.061427149921655655,
6.165645122528076
],
[
0.17679859697818756,
0.28682875633239746,
-0.04610317945480347
],
[
-0.011827579699456692,
0.01617830991744995,
0.08055771887302399
],
[
-0.16406436264514923,
0.016454380005598068,
0.011904009617865086
],
[
0.006101290229707956,
0.07102694362401962,
0.14400580525398254
],
[
-0.02273954078555107,
-0.010847499594092369,
-0.00603504991158843
],
[
-0.08017594367265701,
0.02565637044608593,
0.2232845276594162
],
[
0.005548989865928888,
-0.2609441876411438,
-0.06882169842720032
],
[
-0.7944256067276001,
-0.7335805296897888,
-0.3369101583957672
]
]
| null | [
[
54.66175079345703,
0.13650299608707428,
-0.30507999658584595
],
[
0.1365019977092743,
54.282440185546875,
-0.08472999930381775
],
[
-0.30507999658584595,
-0.08472999930381775,
18.936460494995117
]
]
| true | null | null | -96.97657 | null | 5.236752 | 24.717091 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:31:44 | 6848457429976239321801368931680433686536616191735546522285882377263880080413664270394930537071586442398599911780904985785299698117849909186546516611375412 | PO_6848457429976239321801368 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_interTdB_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11691903846347480556090747698319667772249325365539105670240659969341885832678809702361220329392905726603666372291162369899400922785056215455788902467077418 | CO_1169190384634748055609074 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
2.41999888420105,
0,
8.066661834716797
]
]
| [
[
3.6830708980560303,
3.690629005432129,
3.0842490196228027
],
[
6.2913641929626465,
-0.850799024105072,
7.056130886077881
],
[
2.39180588722229,
1.5438549518585205,
3.0487399101257324
],
[
4.928112030029297,
-2.9759130477905273,
7.073709964752197
],
[
4.937331199645996,
1.554602026939392,
2.9821300506591797
],
[
4.930912017822266,
1.4009599685668945,
7.049910068511963
],
[
3.780482053756714,
-0.6333079934120178,
3.019767999649048
],
[
3.7205491065979004,
-0.7942180037498474,
7.057985782623291
],
[
1.2944079637527466,
0.6790019869804382,
1.067937970161438
],
[
3.7330150604248047,
-3.544236898422241,
5.042819976806641
],
[
2.6664469242095947,
2.839189052581787,
0.9766790270805359
],
[
5.043233871459961,
-1.360761046409607,
5.071939945220947
],
[
2.6300759315490723,
-1.528154969215393,
0.9937710165977478
],
[
2.401247978210449,
-1.3979920148849487,
5.050242900848389
],
[
3.830622911453247,
0.6363540291786194,
0.96732097864151
],
[
3.7561490535736084,
0.7407910227775574,
4.989963054656982
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11906082256930662044368739897633168311972507018998854234645091806439333147588611082101611746165595431073458291917439083784361267964044804953064597901779316 | 1 | VASP | DFT-PBE | null | [
[
0.5004084706306458,
-0.11096753925085068,
-0.4493180811405182
],
[
-0.6448973417282104,
0.6555737257003784,
0.3205675482749939
],
[
0.6351690292358398,
-0.3007882833480835,
-0.02948351949453354
],
[
0.399280309677124,
0.15766401588916779,
-0.18751561641693115
],
[
-0.010225730016827583,
-0.22775505483150482,
0.3746110498905182
],
[
0.2110232263803482,
-0.47822311520576477,
0.12170332670211792
],
[
-0.5019229054450989,
-0.2042098492383957,
0.00427879998460412
],
[
0.39097219705581665,
0.3165935277938843,
-0.07171536237001419
],
[
0.3094756603240967,
-0.05708121880888939,
-0.5383931994438171
],
[
-0.04484128952026367,
0.17886817455291748,
0.08542457967996597
],
[
-0.4379359781742096,
-0.11876282840967178,
0.3532755374908447
],
[
-0.881568431854248,
-0.48853257298469543,
-0.048066120594739914
],
[
-0.2636851370334625,
0.5159555673599243,
-0.056214839220047
],
[
1.1023858785629272,
-0.11054126918315887,
-0.35042551159858704
],
[
-0.3501288592815399,
0.2172858864068985,
0.2149519920349121
],
[
-0.4131479561328888,
0.0548429898917675,
0.25609585642814636
]
]
| null | [
[
-1.946226954460144,
1.0404119491577148,
0.12016499787569046
],
[
1.0404119491577148,
-1.8526860475540161,
-0.13844799995422363
],
[
0.12016499787569046,
-0.13844899833202362,
-0.5061770081520081
]
]
| true | null | null | -112.092255 | null | 0.622605 | 1.162012 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:08 | 2598789890348246249987104922341538262068768818311244052267718201514566208978120832916052293080691819384441463074129149472948722520656734703923179581790178 | PO_2598789890348246249987104 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_10_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10851906417665748635998503113603999848937347736468285092068994697959738205746700849987401448227384275149875782291675178384580500883472531503983330057550041 | CO_1085190641766574863599850 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
2.494204044342041,
-3.571826934814453,
0
],
[
2.494204044342041,
5.0683488845825195,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
2.5104548931121826,
4.591728210449219,
3.86906099319458
],
[
2.4539880752563477,
4.5076799392700195,
12.020756721496582
],
[
1.2883319854736328,
1.9817910194396973,
3.9559240341186523
],
[
1.4136420488357544,
2.0754449367523193,
12.010589599609375
],
[
3.642982006072998,
2.6840291023254395,
4.231503009796143
],
[
3.763824939727783,
2.7511110305786133,
12.257802963256836
],
[
2.420207977294922,
0.08105500042438507,
4.17729377746582
],
[
2.317723035812378,
0.0008280000183731318,
12.319275856018066
],
[
1.3165379762649536,
-0.8164690136909485,
6.043887138366699
],
[
1.2305829524993896,
-0.884926974773407,
14.164843559265137
],
[
2.8683769702911377,
1.659816026687622,
6.107373237609863
],
[
2.939495086669922,
1.7089309692382812,
14.127494812011719
],
[
2.8558731079101562,
-2.41383695602417,
6.063765048980713
],
[
2.9230189323425293,
-2.382283926010132,
14.138118743896484
],
[
4.021637916564941,
-0.128153994679451,
6.05890417098999
],
[
3.966675043106079,
-0.15928900241851807,
14.150765419006348
],
[
2.45884108543396,
4.516632080078125,
0.11186099797487259
],
[
2.4769840240478516,
4.560779094696045,
8.221195220947266
],
[
1.3355079889297485,
2.005481004714966,
0.08937700092792511
],
[
1.3836829662322998,
2.0087409019470215,
8.175924301147461
],
[
3.7201130390167236,
2.721122980117798,
16.042924880981445
],
[
3.715941905975342,
2.7454280853271484,
7.946568965911865
],
[
2.3383030891418457,
0.018588000908493996,
16.00795555114746
],
[
2.3315820693969727,
-0.002471999963745475,
7.96455717086792
],
[
1.1809430122375488,
0.5300170183181763,
1.9977209568023682
],
[
1.1943830251693726,
0.5286880135536194,
10.143346786499023
],
[
2.2947258949279785,
3.050571918487549,
2.027070999145508
],
[
2.336638927459717,
3.081325054168701,
10.074490547180176
],
[
2.1293740272521973,
-1.4347599744796753,
2.043226957321167
],
[
2.1738719940185547,
-1.43013596534729,
10.098553657531738
],
[
3.4073479175567627,
1.1934880018234253,
1.9977400302886963
],
[
3.402924060821533,
1.1958470344543457,
10.110143661499023
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10600316856251618714559027682802512697614197789815080974344941418816400154471933237345993109090106134074427558774817991041902964541909023090626945603521861 | 1 | VASP | DFT-PBE | null | [
[
0.15890303254127502,
0.13291552662849426,
0.10220759361982346
],
[
-0.4333811104297638,
0.250917911529541,
0.2574518024921417
],
[
0.1343860626220703,
-0.05485915020108223,
-0.10169696062803268
],
[
0.3950125277042389,
-0.015161830000579357,
0.062086839228868484
],
[
-0.013654559850692749,
0.21604368090629578,
-0.6092220544815063
],
[
0.47683632373809814,
0.053782861679792404,
-0.8770812153816223
],
[
-0.009443179704248905,
0.09438876807689667,
-0.3390105962753296
],
[
-0.19867157936096191,
0.16900159418582916,
-0.2970834970474243
],
[
-0.5832017660140991,
-0.11341351270675659,
-0.000048350000724894926
],
[
-0.4189227521419525,
-0.23179541528224945,
-0.037641748785972595
],
[
-0.5599050521850586,
-0.19950443506240845,
0.18960672616958618
],
[
-0.5119835734367371,
-0.24475997686386108,
0.008405569940805435
],
[
0.4111396074295044,
-0.3271360695362091,
0.10688717663288116
],
[
0.3625182509422302,
-0.27541473507881165,
-0.07091032713651657
],
[
0.1965067833662033,
-0.5669993162155151,
-0.024988770484924316
],
[
0.08380895853042603,
-0.5427902936935425,
0.09637507051229477
],
[
-0.3379611670970917,
0.2264624536037445,
-0.20914143323898315
],
[
-0.36752837896347046,
0.22270137071609497,
-0.34195059537887573
],
[
0.4396931231021881,
0.189509317278862,
0.061801280826330185
],
[
0.2297835350036621,
0.26413077116012573,
0.015588940121233463
],
[
0.36976417899131775,
0.08419036865234375,
0.7363726496696472
],
[
0.40224939584732056,
0.18887871503829956,
0.5768181681632996
],
[
-0.11943130940198898,
0.01199387013912201,
0.20862506330013275
],
[
0.10580659657716751,
-0.1266634464263916,
0.2440476417541504
],
[
-0.4107811152935028,
0.18893973529338837,
-0.08274778723716736
],
[
-0.6624122262001038,
0.0032478799112141132,
-0.008799619972705841
],
[
-0.14593079686164856,
0.19685137271881104,
0.08978848904371262
],
[
0.0023775699082762003,
0.3323231637477875,
0.10245353728532791
],
[
0.15730437636375427,
-0.08321504294872284,
0.06575802713632584
],
[
0.31687092781066895,
0.041035450994968414,
-0.013152419589459896
],
[
0.2777576446533203,
0.010800110176205635,
0.0020867499988526106
],
[
0.25169920921325684,
-0.09638749063014984,
0.08623792976140976
]
]
| null | [
[
18.962675094604492,
-52.957786560058594,
-0.2146269977092743
],
[
-52.957786560058594,
47.402442932128906,
-0.0988449975848198
],
[
-0.2146269977092743,
-0.0988449975848198,
2.7439489364624023
]
]
| true | null | null | -215.448288 | null | 0.466219 | 0.999768 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:41:10 | 1788853452941920529062199814721390404646122106035695434877698067295324536860503518662115892597800961728239704591728335820125198045740413641428955080256113 | PO_1788853452941920529062199 | {"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"} | MD_5400386851347773166444329 | null | [
"Co_iter_all_Co_iter0_450_1_mp-1183710_elastic_B222_dist03_6_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5002829628144942999380955687488102815032722293928483065506707089128590851069322612336474211255808060269576812849769669391578888415392502570473568568649983 | CO_5002829628144942999380955 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.778143882751465,
0.02979299984872341,
7.819664001464844
],
[
0.013221999630331993,
1.4964159727096558,
2.10221004486084
],
[
2.535062074661255,
0.07341299951076508,
8.127981185913086
],
[
2.5078999996185303,
1.4969639778137207,
2.068474054336548
],
[
3.782094955444336,
2.133955955505371,
8.120250701904297
],
[
-1.094804048538208,
3.492042064666748,
2.269443988800049
],
[
1.2752059698104858,
2.2170889377593994,
0.0023139999248087406
],
[
1.1778119802474976,
3.5810129642486572,
2.0743210315704346
],
[
2.457235097885132,
4.329407215118408,
4.065813064575195
],
[
-0.03710300102829933,
1.3363970518112183,
6.107126235961914
],
[
-0.013895000331103802,
4.319484233856201,
4.105423927307129
],
[
2.554872989654541,
1.4840279817581177,
6.102219104766846
],
[
-1.2268600463867188,
2.129899024963379,
4.047674179077148
],
[
-1.2228610515594482,
3.6014819145202637,
6.103888034820557
],
[
1.2938649654388428,
2.143994092941284,
4.064295768737793
],
[
1.2056620121002197,
3.701359987258911,
6.152106761932373
],
[
0.8484479784965515,
0.1177079975605011,
0.935096025466919
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6529397543287270871445922573259764150596921284310944453334466303946000401397679966459008013877444668577835678872203394506231094089589759881584896419766407 | 1 | VASP | DFT-PBE | null | [
[
-5.906823635101318,
-0.9892529249191284,
-5.960749626159668
],
[
-1.6145175695419312,
2.2251179218292236,
2.3180792331695557
],
[
3.9942240715026855,
-0.3056860864162445,
-2.593963623046875
],
[
0.587243378162384,
-0.00561182014644146,
0.10518112778663635
],
[
0.009319709613919258,
0.6593116521835327,
0.09936986863613129
],
[
1.7456114292144775,
-4.377060890197754,
6.16901969909668
],
[
-0.12192627787590027,
0.6589913964271545,
-0.4735887050628662
],
[
1.0413738489151,
0.6220213174819946,
-0.11565779149532318
],
[
0.30731379985809326,
-0.24261422455310822,
0.07098399102687836
],
[
0.9810357689857483,
2.009037971496582,
-1.360991358757019
],
[
0.29565489292144775,
0.4120807647705078,
0.43417221307754517
],
[
-0.7367902994155884,
0.09472306072711945,
0.03964129835367203
],
[
-0.36052894592285156,
-0.4557662010192871,
1.4505764245986938
],
[
-0.06374695152044296,
-0.10717487335205078,
-0.11015944927930832
],
[
-0.2839481234550476,
0.11437120288610458,
0.4241003394126892
],
[
-1.0656187534332275,
-2.180065393447876,
-2.562819480895996
],
[
1.1920219659805298,
1.86818528175354,
2.0654687881469727
]
]
| null | [
[
27.377487182617188,
-3.0511579513549805,
9.062002182006836
],
[
-3.0511579513549805,
17.704830169677734,
-3.3363420963287354
],
[
9.062002182006836,
-3.3363420963287354,
36.17086410522461
]
]
| true | null | null | -110.461159 | null | 2.418908 | 8.449836 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:44:37 | 1417873692617043502818453230605492912275501464282123641923774318939380045530670286944166222544644463917099584179855970867776707182262410170889479843499945 | PO_1417873692617043502818453 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdionP_12"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 10437049126628685943158550399380769260684172572413883026135195785937813865408315941075710572406225961097246697864919714069345780926605921040702034866867376 | CO_1043704912662868594315855 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
2.11263108253479,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
]
| [
[
0.3014560043811798,
7.08027982711792,
7.0341339111328125
],
[
0.34478598833084106,
7.071981906890869,
3.5045740604400635
],
[
0.29197001457214355,
3.6080589294433594,
7.031132221221924
],
[
0.3318749964237213,
3.575584888458252,
3.5698609352111816
],
[
3.472156047821045,
7.0401811599731445,
7.038243770599365
],
[
3.4545929431915283,
7.035096168518066,
3.5196340084075928
],
[
3.4561209678649902,
3.4875330924987793,
0.010641999542713165
],
[
3.44313907623291,
3.50711989402771,
3.5125300884246826
],
[
0.3070870041847229,
1.785843014717102,
1.7682340145111084
],
[
0.3144820034503937,
1.7669670581817627,
5.2413740158081055
],
[
0.29863300919532776,
5.324728965759277,
1.7813800573349
],
[
0.32494300603866577,
5.299952983856201,
5.279877185821533
],
[
3.4392189979553223,
1.7341209650039673,
1.7431859970092773
],
[
3.457197904586792,
1.7387009859085083,
5.2933478355407715
],
[
3.4523420333862305,
5.220274925231934,
1.7725119590759277
],
[
3.4663829803466797,
5.281987190246582,
5.2712531089782715
],
[
1.8267810344696045,
7.056110858917236,
1.7406710386276245
],
[
1.8431309461593628,
7.069660186767578,
5.279047012329102
],
[
1.8112009763717651,
3.5465409755706787,
1.7623770236968994
],
[
1.8036479949951172,
3.5174100399017334,
5.294589042663574
],
[
4.986588954925537,
6.992650985717773,
1.7572540044784546
],
[
5.010831832885742,
7.015460014343262,
5.275010108947754
],
[
4.950382232666016,
3.4426889419555664,
1.783864974975586
],
[
4.933810234069824,
3.512950897216797,
5.260583877563477
],
[
1.804036021232605,
1.8082040548324585,
0.0008249999955296516
],
[
1.8056570291519165,
1.7705589532852173,
3.5172109603881836
],
[
1.8218660354614258,
5.297216892242432,
0.023538000881671906
],
[
1.8504899740219116,
5.308215141296387,
3.5176079273223877
],
[
4.982892036437988,
1.7202270030975342,
7.03301477432251
],
[
4.998446941375732,
1.7445420026779175,
3.5210859775543213
],
[
4.971134185791016,
5.237714767456055,
7.040359020233154
],
[
4.947968006134033,
5.243515968322754,
3.5368170738220215
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7686402274472838568336414402674144464565742592630067010632698343897673229000772994478330472615770389412369240439743918200467181410307526654254822829589291 | 1 | VASP | DFT-PBE | null | [
[
-1.8472414016723633,
-0.018414299935102463,
-0.011996679939329624
],
[
-2.2378811836242676,
-0.1689368337392807,
0.12198078632354736
],
[
-2.1014316082000732,
-0.43028566241264343,
0.1733415126800537
],
[
-2.2761764526367188,
-0.08348213136196136,
-0.5116265416145325
],
[
-0.2706628441810608,
-0.30122804641723633,
-0.01632951945066452
],
[
0.0898066833615303,
0.08633116632699966,
-0.07344028353691101
],
[
-0.12244851887226105,
0.1043642908334732,
-0.09950844943523407
],
[
-0.3311654329299927,
-0.3419884741306305,
0.1569545865058899
],
[
-2.1151232719421387,
0.15850616991519928,
-0.10237821191549301
],
[
-2.299771785736084,
0.08823156356811523,
0.43380460143089294
],
[
-1.9391276836395264,
-0.04839546978473663,
-0.05795171111822128
],
[
-1.8157742023468018,
0.40284356474876404,
-0.0016790999798104167
],
[
-0.04528713971376419,
-0.1323128640651703,
0.21516543626785278
],
[
-0.05937477946281433,
-0.013646019622683525,
-0.22073879837989807
],
[
0.08503764867782593,
0.47971221804618835,
-0.22374378144741058
],
[
-0.49360787868499756,
-0.03986376151442528,
0.3380865156650543
],
[
0.2844012677669525,
0.008512459695339203,
0.010629840195178986
],
[
-0.00825607031583786,
-0.14945441484451294,
0.17130504548549652
],
[
-0.06611920148134232,
-0.10419672727584839,
0.013408450409770012
],
[
0.6755849719047546,
0.2388581931591034,
0.05541403964161873
],
[
1.7098619937896729,
0.009983579628169537,
0.05046166852116585
],
[
1.7409054040908813,
-0.0833720862865448,
0.0017709400271996856
],
[
2.288957118988037,
0.3077317178249359,
-0.23409058153629303
],
[
2.199350357055664,
-0.2546924948692322,
0.24816615879535675
],
[
0.028267450630664825,
-0.20969325304031372,
-0.07757233083248138
],
[
0.5924285054206848,
0.20894737541675568,
-0.10340677946805954
],
[
0.3710246980190277,
0.23105959594249725,
-0.23965321481227875
],
[
0.02004016935825348,
-0.006360109895467758,
0.06470760703086853
],
[
2.0200371742248535,
0.15366199612617493,
0.08233407139778137
],
[
1.7345057725906372,
-0.18639855086803436,
-0.006368409842252731
],
[
1.861349105834961,
0.009302839636802673,
0.1160501018166542
],
[
2.3270981311798096,
0.08363731950521469,
-0.2725917100906372
]
]
| null | [
[
32.52643966674805,
10.335918426513672,
0.0018949999939650297
],
[
10.335918426513672,
33.793212890625,
-0.04869699850678444
],
[
0.0018949999939650297,
-0.04869699850678444,
32.821327209472656
]
]
| true | null | null | -215.768692 | null | 1.202409 | 2.344501 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:26:21 | 3647659276030792661192644385119312053316644589317493642436148904528526984745170725946615903111204354983669374000735761606670271182140236197130650541918631 | PO_3647659276030792661192644 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_6_7"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9257959117748907711343605252687373917882566968269085017656885010941127319942564038474881403456090695131741272984163773154992556406697452025302759350386941 | CO_9257959117748907711343605 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
5.167613983154297,
0,
0
],
[
2.420428991317749,
4.376894950866699,
0
],
[
2.028438091278076,
-1.1217290163040161,
7.726460933685303
]
]
| [
[
6.584043025970459,
0.856594979763031,
3.9276769161224365
],
[
4.5803961753845215,
1.849768042564392,
7.711533069610596
],
[
3.8394339084625244,
2.7465500831604004,
1.964205026626587
],
[
4.470476150512695,
0.15673400461673737,
5.556878089904785
],
[
3.628101110458374,
1.3960269689559937,
3.776747941970825
],
[
5.088290214538574,
3.1350948810577393,
0.14164799451828003
],
[
6.229222774505615,
2.6436069011688232,
1.8175569772720337
],
[
2.348684072494507,
0.5006309747695923,
5.874342918395996
],
[
4.732257843017578,
0.2189600020647049,
1.918017029762268
],
[
8.349769592285156,
2.4747180938720703,
5.945558071136475
],
[
1.0201400518417358,
0.8451120257377625,
0.1789100021123886
],
[
5.024267196655273,
3.2617170810699463,
3.8416268825531006
],
[
2.3616690635681152,
0.8041260242462158,
1.7778429985046387
],
[
5.8682708740234375,
2.5211939811706543,
5.953168869018555
],
[
5.87701416015625,
0.05587700009346008,
7.69820499420166
],
[
7.583330154418945,
3.0147130489349365,
3.7277779579162598
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10666116285896338736958460694846135976855431932962076774385630408186455339733481365982534255526365236243858449132492198597775315271884838161300101017162727 | 1 | VASP | DFT-PBE | null | [
[
-2.861175537109375,
0.65053391456604,
-0.5706177949905396
],
[
-0.8483846783638,
0.6252366900444031,
0.08109469711780548
],
[
-0.36653363704681396,
-0.14582385122776031,
-0.42665791511535645
],
[
2.006988763809204,
0.4397942125797272,
0.5030550360679626
],
[
2.413409948348999,
-3.321687936782837,
0.4332679808139801
],
[
-0.4178563058376312,
1.396709680557251,
-1.873938798904419
],
[
-0.18198716640472412,
-1.4922795295715332,
2.2996344566345215
],
[
-1.9081974029541016,
-1.107690453529358,
0.30625176429748535
],
[
0.9952207803726196,
1.2421042919158936,
0.6297448873519897
],
[
1.1070798635482788,
1.9522689580917358,
-0.7211645841598511
],
[
-0.37936630845069885,
-0.22988064587116241,
-1.6671947240829468
],
[
0.9165270924568176,
0.568146288394928,
0.5034773945808411
],
[
1.725075125694275,
-1.5471073389053345,
1.4389675855636597
],
[
-0.15312746167182922,
-0.6249579787254333,
-1.075875997543335
],
[
0.010004179552197456,
-1.5142525434494019,
-0.8620888590812683
],
[
-2.057321310043335,
3.108914852142334,
1.0014266967773438
]
]
| null | [
[
0.14900900423526764,
-2.0356500148773193,
5.233592987060547
],
[
-2.0356500148773193,
-2.9836769104003906,
-6.578874111175537
],
[
5.233592987060547,
-6.578874111175537,
10.33804702758789
]
]
| true | null | null | -103.428307 | null | 2.174289 | 4.128666 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:12:42 | 12952855315852219804817295973436869307104866480019436510857808270939213446080547265786032291178598296642583999716571273261353548138833903483008786578306861 | PO_1295285531585221980481729 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_9_1800_1"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 705471125950157798338035692330263403397052601657209248854957811522934419522227802763366883715194696821127518377604354657937764064123031025095420858518213 | CO_7054711259501577983380356 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
2.11263108253479
],
[
0,
0,
7.0421037673950195
]
]
| [
[
7.023666858673096,
0.11377300322055817,
0.09148100018501282
],
[
7.0037841796875,
0.12698900699615479,
3.5729711055755615
],
[
0.031275998800992966,
3.4615209102630615,
7.066644191741943
],
[
7.041766166687012,
3.529279947280884,
3.4497010707855225
],
[
3.510335922241211,
0.11940400302410126,
0.07657500356435776
],
[
3.4992549419403076,
0.0934550017118454,
3.57295298576355
],
[
3.5278890132904053,
3.5628819465637207,
7.0163798332214355
],
[
3.5864601135253906,
3.4672329425811768,
3.5158660411834717
],
[
0.02297700010240078,
1.785330057144165,
1.7505229711532593
],
[
0.015147999860346317,
1.7799309492111206,
5.275360107421875
],
[
0.013752000406384468,
5.136198997497559,
1.6667759418487549
],
[
6.984930038452148,
5.119536876678467,
5.2472357749938965
],
[
3.5384140014648438,
1.8066070079803467,
1.7923309803009033
],
[
3.52347993850708,
1.7911510467529297,
5.2741289138793945
],
[
3.4657390117645264,
5.164899826049805,
1.7341790199279785
],
[
3.541306972503662,
5.128172874450684,
5.1859450340271
],
[
1.7755810022354126,
0.11464200168848038,
1.8924139738082886
],
[
1.745967984199524,
0.13306599855422974,
5.299801826477051
],
[
1.7491869926452637,
3.4966421127319336,
1.7377899885177612
],
[
1.7657049894332886,
3.5584030151367188,
5.21880578994751
],
[
5.280701160430908,
0.16208100318908691,
1.7946640253067017
],
[
5.305995941162109,
0.14341199398040771,
5.334632873535156
],
[
5.300278186798096,
3.5221850872039795,
1.7021019458770752
],
[
5.28712797164917,
3.486809015274048,
5.306664943695068
],
[
1.795670986175537,
1.7426749467849731,
7.072995185852051
],
[
1.7589689493179321,
1.80617094039917,
3.5722110271453857
],
[
1.7408959865570068,
5.151666164398193,
6.990487098693848
],
[
1.746616005897522,
5.191183090209961,
3.4449410438537598
],
[
5.27209997177124,
1.7433719635009766,
7.05344820022583
],
[
5.292776107788086,
1.764078974723816,
3.55800199508667
],
[
5.246201038360596,
5.136794090270996,
7.004988193511963
],
[
5.27971076965332,
5.165702819824219,
3.4848709106445312
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13038163901006672407234377506803459366881842991757301401831183648635349625026392568000935972662338512143211780650428322790094991876748395795966066923327636 | 1 | VASP | DFT-PBE | null | [
[
0.26561594009399414,
1.1084990501403809,
0.18073078989982605
],
[
0.3195043206214905,
0.9364312291145325,
0.21103954315185547
],
[
-0.20577284693717957,
-0.07412984222173691,
-0.7065460085868835
],
[
-0.09170424193143845,
-0.21797597408294678,
0.22885580360889435
],
[
0.05045982077717781,
1.5135077238082886,
0.3487573266029358
],
[
0.22717738151550293,
1.498146414756775,
0.6125536561012268
],
[
-0.317325234413147,
-0.6867846846580505,
-0.13419896364212036
],
[
-0.47364529967308044,
0.14960098266601562,
-0.3471868932247162
],
[
-0.10449285060167313,
-0.01026109978556633,
0.5080444812774658
],
[
0.0050919800996780396,
0.22474725544452667,
0.49417543411254883
],
[
-0.06677737087011337,
-0.7192350625991821,
-0.3423166871070862
],
[
0.2811204195022583,
-0.9246265888214111,
-0.3661973774433136
],
[
-0.1438201665878296,
-0.043489109724760056,
0.06967072933912277
],
[
-0.05271602049469948,
-0.08540414273738861,
0.446622759103775
],
[
0.2722678780555725,
-1.6204237937927246,
-0.5088441371917725
],
[
-0.034228939563035965,
-1.0117517709732056,
-0.3529849052429199
],
[
-0.023879149928689003,
1.6395018100738525,
0.3077366352081299
],
[
0.088996522128582,
1.363355040550232,
0.7043941617012024
],
[
0.27774670720100403,
-0.19570572674274445,
-0.009111089631915092
],
[
-0.09292895346879959,
-0.35693681240081787,
0.13338150084018707
],
[
-0.06317614018917084,
1.0638364553451538,
0.6280844807624817
],
[
-0.15429647266864777,
0.9093865752220154,
0.43338367342948914
],
[
-0.24590258300304413,
-0.20458385348320007,
0.23809972405433655
],
[
0.04380989074707031,
-0.21290935575962067,
-0.41260844469070435
],
[
-0.19443774223327637,
0.22319424152374268,
0.022214530035853386
],
[
-0.0420587994158268,
0.07264208048582077,
-0.19086599349975586
],
[
0.12346518039703369,
-1.341036081314087,
-0.5896451473236084
],
[
0.020946580916643143,
-1.669287919998169,
-0.5542215704917908
],
[
-0.022182859480381012,
0.483733206987381,
0.14006489515304565
],
[
-0.05649014934897423,
0.22051666676998138,
-0.0873878002166748
],
[
0.3117524981498718,
-0.7499485015869141,
-0.4379023313522339
],
[
0.09684845060110092,
-1.2815355062484741,
-0.6675591468811035
]
]
| null | [
[
8.54481029510498,
0.825963020324707,
-0.10138499736785889
],
[
0.825963020324707,
40.225868225097656,
20.531539916992188
],
[
-0.10138499736785889,
20.531539916992188,
12.616040229797363
]
]
| true | null | null | -217.437241 | null | 0.875612 | 1.759012 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:52:52 | 6997825640215175999443888774181968497005138728610648359951982587749911962049224075783190853001080860919284402280582212451957735661964787433386430210785116 | PO_6997825640215175999443888 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_8_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 12445642071637283906044807956896684356303736351705151454323721139831765814944522469313124358635429146652997478622986507256810770276604314224778721048099034 | CO_1244564207163728390604480 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
5.005751132965088,
0.012732000090181828,
8.131270408630371
],
[
0.01268600020557642,
1.4403510093688965,
2.0359439849853516
],
[
2.5062739849090576,
0.025071000680327415,
0.004648000001907349
],
[
2.50462007522583,
1.456881046295166,
2.041735887527466
],
[
3.7623000144958496,
2.1535379886627197,
8.134042739868164
],
[
-1.244994044303894,
3.630073070526123,
2.0384409427642822
],
[
1.2578619718551636,
2.1771860122680664,
0.0020280000753700733
],
[
1.2385660409927368,
3.6104791164398193,
2.041804075241089
],
[
2.4953649044036865,
4.339894771575928,
4.068542003631592
],
[
-0.00964299961924553,
1.4201829433441162,
6.106820106506348
],
[
-0.0033539999276399612,
4.337032794952393,
4.076704978942871
],
[
2.5188629627227783,
1.4556330442428589,
6.1035637855529785
],
[
-1.247336983680725,
2.16237211227417,
4.062344074249268
],
[
-1.2468169927597046,
3.614837884902954,
6.103086948394775
],
[
1.263327956199646,
2.1649351119995117,
4.06756591796875
],
[
1.243636965751648,
3.63975191116333,
6.117524147033691
],
[
-0.9530079960823059,
3.7091190814971924,
0.3014329969882965
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9908047590242343917031183298200886015497347229234844081028519970604481328139660206216748393260239068980899255362286917205708938433425845974455248506234400 | 1 | VASP | DFT-PBE | null | [
[
-12.429131507873535,
4.739608287811279,
-2.2056198120117188
],
[
-0.1651676446199417,
-0.008646880276501179,
0.16118580102920532
],
[
19.856868743896484,
13.347986221313477,
-5.603499889373779
],
[
0.16194279491901398,
0.00491217989474535,
0.316596120595932
],
[
-3.2650060653686523,
-16.6943359375,
-2.9937286376953125
],
[
-2.2559168338775635,
-0.7463956475257874,
12.144618034362793
],
[
0.3453523814678192,
-0.1172725111246109,
-0.21145999431610107
],
[
0.2987120747566223,
0.15542802214622498,
0.35237473249435425
],
[
0.009241550229489803,
-0.05317414179444313,
0.0942833200097084
],
[
0.1933554708957672,
0.26807910203933716,
-0.07896991074085236
],
[
0.005092939827591181,
0.04968417063355446,
0.03773147985339165
],
[
-0.20061740279197693,
0.060011010617017746,
-0.3472045063972473
],
[
-0.04999889060854912,
0.030467329546809196,
0.07187364250421524
],
[
-0.465177059173584,
-0.1518322378396988,
-2.3735992908477783
],
[
-0.036124520003795624,
0.033353790640830994,
0.12415550649166107
],
[
0.020307369530200958,
-0.2639685273170471,
-0.3460278809070587
],
[
-2.0271928310394287,
-0.6557425260543823,
0.8583992123603821
]
]
| null | [
[
40.61622619628906,
10.400917053222656,
-3.801274061203003
],
[
10.400917053222656,
38.55460739135742,
-1.0953749418258667
],
[
-3.801274061203003,
-1.0953749418258667,
24.93286895751953
]
]
| true | null | null | -96.174744 | null | 4.441113 | 24.573628 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:30:59 | 8013711142692900927324086262083309211958836440671432363503026163809687780171789065942889581108540465654887265189094639062715783068477777279286280619583890 | PO_8013711142692900927324086 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_crowdionB2_9"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 902466557431575155219112843134978765939375048982312174284736711106314987080110758131430552215943094750137373993473493153296946012865423851449635290823926 | CO_9024665574315751552191128 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.896884918212891,
0.0054790000431239605,
7.9798102378845215
],
[
-0.007168999873101711,
1.4821029901504517,
2.068190097808838
],
[
2.5294060707092285,
0.019898999482393265,
8.12723445892334
],
[
2.5097460746765137,
1.4634000062942505,
2.0449459552764893
],
[
3.7674269676208496,
2.1573750972747803,
8.131572723388672
],
[
-1.1789360046386719,
3.535227060317993,
2.164534091949463
],
[
1.2606450319290161,
2.1874940395355225,
8.138405799865723
],
[
1.2279210090637207,
3.606597900390625,
2.0488269329071045
],
[
2.4935109615325928,
4.33915901184082,
4.0687079429626465
],
[
-0.01066999975591898,
1.4166710376739502,
6.104584217071533
],
[
-0.0036619999445974827,
4.3360490798950195,
4.079969882965088
],
[
2.5205929279327393,
1.4569669961929321,
6.103662014007568
],
[
-1.2464640140533447,
2.1595330238342285,
4.065017223358154
],
[
-1.2451930046081543,
3.6141510009765625,
6.103683948516846
],
[
1.2642929553985596,
2.163947105407715,
4.067802906036377
],
[
1.2407480478286743,
3.641658067703247,
6.116456985473633
],
[
0.8149179816246033,
0.09873399883508682,
0.9938949942588806
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3755858378167771157982725477175764729977238978740681628871900422820850397026260588439752755708562581157791177461289902268014156565001499118551425695659366 | 1 | VASP | DFT-PBE | null | [
[
-13.056529998779297,
-1.3427499532699585,
-16.311128616333008
],
[
-2.425597667694092,
4.366805076599121,
3.589353322982788
],
[
4.373215675354004,
-0.09749408066272736,
-2.7122113704681396
],
[
0.656344473361969,
0.44802531599998474,
0.27446243166923523
],
[
0.16245992481708527,
-0.3000558018684387,
-0.3451506495475769
],
[
5.538812160491943,
-9.67376708984375,
13.007119178771973
],
[
0.1778702735900879,
1.014639139175415,
-0.4322097599506378
],
[
-0.2797767221927643,
-0.010172219946980476,
0.4874560832977295
],
[
0.041323598474264145,
-0.06556166708469391,
0.03540769964456558
],
[
0.2341471016407013,
0.5369898676872253,
-0.5135177373886108
],
[
0.14514592289924622,
0.11112630367279053,
0.32367756962776184
],
[
-0.17756883800029755,
0.0008540700073353946,
0.03627480939030647
],
[
-0.13951237499713898,
-0.34337306022644043,
0.8601034879684448
],
[
0.02306636981666088,
-0.05620849132537842,
-0.0906858965754509
],
[
-0.10816700011491776,
0.041740480810403824,
0.11240570992231369
],
[
-0.37618309259414673,
-0.6268080472946167,
-0.9740893244743347
],
[
5.2101263999938965,
5.9965105056762695,
2.6528594493865967
]
]
| null | [
[
29.101375579833984,
-6.448814868927002,
15.655296325683594
],
[
-6.4488139152526855,
20.577686309814453,
-5.8871169090271
],
[
15.655296325683594,
-5.8871169090271,
43.90693664550781
]
]
| true | null | null | -106.104469 | null | 3.799247 | 20.936305 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:10:52 | 6956324723596927960405421697395122673653436397892728367556053003269881054906898338654773646724557116954437398415948328684045441466927137692079962850252177 | PO_6956324723596927960405421 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdionP_16"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 13404753691545523783030426051641519242975570847551353998068747943225702177759868543269480691244092635367653426412320073204796480317324567226576339128709855 | CO_1340475369154552378303042 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
-2.11263108253479,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
]
| [
[
0.12490399926900864,
6.948822021484375,
0.013240999542176723
],
[
0.14187799394130707,
6.931513786315918,
3.560194969177246
],
[
0.11835899949073792,
3.412529945373535,
0.02650200016796589
],
[
0.12311500310897827,
3.4172520637512207,
3.437098979949951
],
[
3.5969340801239014,
-0.012382999993860722,
7.03947114944458
],
[
3.63362193107605,
0.014248999767005444,
3.529503107070923
],
[
3.5739328861236572,
3.521214008331299,
0.023360999301075935
],
[
3.592708110809326,
3.534419059753418,
3.5309770107269287
],
[
0.16550800204277039,
1.662261962890625,
1.7616950273513794
],
[
0.15524700284004211,
1.6830370426177979,
5.306983947753906
],
[
0.16828900575637817,
5.2002081871032715,
1.7505509853363037
],
[
0.19849799573421478,
5.219265937805176,
5.27531099319458
],
[
3.6294870376586914,
1.7793469429016113,
1.7630239725112915
],
[
3.60603404045105,
1.7662570476531982,
5.279490947723389
],
[
3.6077980995178223,
5.327362060546875,
1.7392109632492065
],
[
3.5822649002075195,
5.317537784576416,
5.309605121612549
],
[
1.707137942314148,
-0.01816200092434883,
1.7645130157470703
],
[
1.6683930158615112,
-0.053254999220371246,
5.318305015563965
],
[
1.689007043838501,
3.518009901046753,
1.748149037361145
],
[
1.7248079776763916,
3.5035400390625,
5.265577793121338
],
[
5.140233993530273,
0.10903400182723999,
1.7455229759216309
],
[
5.0863800048828125,
0.10074499994516373,
5.3030171394348145
],
[
5.144837856292725,
3.637868881225586,
1.7083890438079834
],
[
5.090742111206055,
3.597956895828247,
5.311944007873535
],
[
1.6391370296478271,
1.7289949655532837,
7.0349650382995605
],
[
1.7129989862442017,
1.7697579860687256,
3.4999070167541504
],
[
1.6987299919128418,
5.274186134338379,
7.0120320320129395
],
[
1.6671849489212036,
5.276562213897705,
3.517641067504883
],
[
5.132020950317383,
1.8343729972839355,
0.02585900016129017
],
[
5.116855144500732,
1.8344650268554688,
3.533838987350464
],
[
5.131007194519043,
5.3647589683532715,
0.009375999681651592
],
[
5.137197017669678,
5.387724876403809,
3.486301898956299
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2017677724505429091986426974106242725508775722368317162442142289921070171396840422919433663326355282235852207184754356725405867409041155635992389473135221 | 1 | VASP | DFT-PBE | null | [
[
0.271817684173584,
-0.32549142837524414,
0.020017029717564583
],
[
0.08372080326080322,
0.319129079580307,
-0.2687102258205414
],
[
0.48538804054260254,
0.09984143078327179,
-0.2967028021812439
],
[
0.2752222418785095,
-0.05332478880882263,
0.6646299362182617
],
[
-1.8525784015655518,
0.7751980423927307,
0.20973968505859375
],
[
-2.0465352535247803,
0.4572192132472992,
-0.1846308708190918
],
[
-1.6178054809570312,
0.48874586820602417,
-0.18471647799015045
],
[
-1.325219988822937,
0.5843979716300964,
-0.29672038555145264
],
[
-0.09614913910627365,
-0.20467214286327362,
0.13317513465881348
],
[
-0.3179313540458679,
-0.002726180013269186,
-0.5383822917938232
],
[
-0.1463148295879364,
0.051350049674510956,
-0.023163599893450737
],
[
-1.0228166580200195,
-0.5992326736450195,
0.04402577877044678
],
[
-1.9613964557647705,
0.5438094735145569,
0.09636065363883972
],
[
-1.9012001752853394,
0.631700873374939,
0.21403749287128448
],
[
-1.7334853410720825,
0.19682882726192474,
0.2249966859817505
],
[
-1.324098825454712,
0.12628279626369476,
-0.3711317181587219
],
[
1.3973605632781982,
-0.3863692283630371,
0.03060939908027649
],
[
1.7687792778015137,
0.2506822943687439,
-0.2975651025772095
],
[
1.7393102645874023,
-0.5595676898956299,
-0.05263986065983772
],
[
0.9162123203277588,
-0.39242666959762573,
0.012179340235888958
],
[
0.18704621493816376,
-0.13906480371952057,
0.10861626267433167
],
[
0.9865638017654419,
-0.2942938208580017,
-0.08373688161373138
],
[
0.0689554288983345,
-0.08051420003175735,
0.5083738565444946
],
[
0.6937572956085205,
0.07316999137401581,
-0.1825886219739914
],
[
2.0483334064483643,
-0.3654537796974182,
0.14025382697582245
],
[
1.312951683998108,
-0.6755551099777222,
0.2907085120677948
],
[
1.4529399871826172,
-0.600324809551239,
0.4025496244430542
],
[
1.894157886505127,
-0.7130603790283203,
-0.11156313866376877
],
[
-0.24941137433052063,
0.34097927808761597,
-0.3649333119392395
],
[
0.12947633862495422,
0.45728808641433716,
0.01851663924753666
],
[
-0.11421115696430206,
0.16596511006355286,
-0.18773719668388367
],
[
-0.002549750031903386,
-0.17087768018245697,
0.32576319575309753
]
]
| null | [
[
38.361785888671875,
-25.08083152770996,
0.3889859914779663
],
[
-25.08083152770996,
20.05124282836914,
-0.12225200235843658
],
[
0.3889859914779663,
-0.122250996530056,
15.78732681274414
]
]
| true | null | null | -216.449463 | null | 1.137764 | 2.1051 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:26:56 | 1526835340417797631354498939772204072021109485160543637081607854551780088905687584078395016038296626397045033654854207142753874530194279088704557572500069 | PO_1526835340417797631354498 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_7_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9512781609503463479619591445209111095581197932171992827687723786371892525156772611004163913298292465740360019455411278262175154471654342590843302043977315 | CO_9512781609503463479619591 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
4.988408088684082,
0,
0
],
[
-2.494204044342041,
4.320087909698486,
0
],
[
0,
0,
11.320313453674316
]
]
| [
[
2.9641289710998535,
0.5625159740447998,
5.288036823272705
],
[
-0.8234919905662537,
3.7493860721588135,
0.9291350245475769
],
[
0.4642130136489868,
2.749366044998169,
5.3123860359191895
],
[
0.34330201148986816,
0.5998250246047974,
11.01591682434082
],
[
0.2560519874095917,
0.6164730191230774,
5.242438793182373
],
[
1.7191989421844482,
3.7915050983428955,
1.1400890350341797
],
[
-0.863510012626648,
1.5409170389175415,
3.801197052001953
],
[
-0.7130979895591736,
1.5982029438018799,
1.0404369831085205
],
[
-0.8853830099105835,
1.5707169771194458,
6.8235578536987305
],
[
1.734173059463501,
3.6497581005096436,
3.6405560970306396
],
[
3.090843915939331,
2.7101070880889893,
5.293399810791016
],
[
1.8884179592132568,
1.7292759418487549,
3.94610595703125
],
[
1.5563830137252808,
1.5134600400924683,
6.745284080505371
],
[
-0.6687350273132324,
3.786220073699951,
3.9302659034729004
],
[
-0.8561999797821045,
3.826122999191284,
6.597917079925537
],
[
0.410053014755249,
2.7320919036865234,
2.5671160221099854
],
[
3.03999400138855,
0.48932498693466187,
10.984031677246094
],
[
2.9226338863372803,
0.3062190115451813,
8.241762161254883
],
[
0.5266640186309814,
2.8119699954986572,
10.847762107849121
],
[
1.7347520589828491,
3.711564064025879,
6.704011917114258
],
[
-0.8515390157699585,
1.501662015914917,
9.55026912689209
],
[
0.5966770052909851,
0.6188160181045532,
8.22780990600586
],
[
2.9595859050750732,
2.5751779079437256,
11.09774398803711
],
[
2.7779109477996826,
2.7265689373016357,
7.940394878387451
],
[
2.869601011276245,
0.7001060247421265,
2.366060972213745
],
[
2.0328099727630615,
1.7478669881820679,
9.50015640258789
],
[
1.5262360572814941,
1.6721030473709106,
1.1460490226745605
],
[
1.8376230001449585,
3.798396110534668,
9.467991828918457
],
[
0.6318230032920837,
0.48207199573516846,
2.5221309661865234
],
[
0.3942910134792328,
2.690990924835205,
8.325607299804688
],
[
3.135143995285034,
2.674046039581299,
2.4537699222564697
],
[
-0.8317040205001831,
3.8885691165924072,
9.755928039550781
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10466402723772131287371471315687204788592114917938821588876950772076488968272317660885237471190800093912765598877212557204339484738364565111403339038310017 | 1 | VASP | DFT-PBE | null | [
[
0.895473301410675,
-0.4440764784812927,
1.5772610902786255
],
[
1.6888288259506226,
1.7727470397949219,
1.2666897773742676
],
[
0.7109642028808594,
-2.1057286262512207,
-0.037931889295578
],
[
2.3130762577056885,
-0.9326596856117249,
-2.2037644386291504
],
[
1.7280181646347046,
-1.913513422012329,
-0.7476112842559814
],
[
-0.059675369411706924,
-0.7632915377616882,
0.9660130143165588
],
[
2.126091718673706,
-0.04444196820259094,
0.8045578002929688
],
[
0.9181109070777893,
1.299270510673523,
1.8970303535461426
],
[
1.750962495803833,
0.15868067741394043,
0.9097489714622498
],
[
0.4883365035057068,
6.358555316925049,
3.715306043624878
],
[
-1.7858517169952393,
0.09113828092813492,
0.08903469890356064
],
[
-3.5621373653411865,
-4.379876613616943,
-0.04993638023734093
],
[
1.4723906517028809,
2.945152997970581,
-2.667020320892334
],
[
-1.8514456748962402,
1.7677994966506958,
0.2980608344078064
],
[
1.589433193206787,
-1.0941051244735718,
2.7276880741119385
],
[
-1.5324950218200684,
-1.8711214065551758,
-2.8853766918182373
],
[
-0.5192334055900574,
1.9094282388687134,
1.9131479263305664
],
[
-0.8460243940353394,
4.940767288208008,
-3.7778656482696533
],
[
1.4272326231002808,
-5.233066082000732,
0.2325155884027481
],
[
-2.2232022285461426,
2.7879326343536377,
-1.4180140495300293
],
[
0.8658274412155151,
5.142706871032715,
-1.4403327703475952
],
[
-0.5837364196777344,
-2.2952396869659424,
0.1601351946592331
],
[
-1.609290361404419,
2.438769578933716,
-0.25589582324028015
],
[
5.134425640106201,
-1.0717507600784302,
2.68979549407959
],
[
-0.11183150112628937,
-5.727281093597412,
-0.34771454334259033
],
[
-4.590609550476074,
-3.4542603492736816,
1.717207431793213
],
[
1.2727479934692383,
0.4519101679325104,
-3.17042875289917
],
[
1.1582742929458618,
-0.8855414986610413,
2.4866437911987305
],
[
-1.487867832183838,
1.4253735542297363,
1.2256414890289307
],
[
-0.9631574153900146,
-1.9302098751068115,
-1.8562641143798828
],
[
-1.0587621927261353,
2.9347469806671143,
-1.7468433380126953
],
[
-2.754920721054077,
-2.278754949569702,
-2.0715644359588623
]
]
| null | [
[
218.95169067382812,
-0.05207199975848198,
4.019306182861328
],
[
-0.05207199975848198,
311.9856262207031,
-2.4009909629821777
],
[
4.019306182861328,
-2.4009900093078613,
267.7422180175781
]
]
| true | null | null | -172.481049 | null | 3.60878 | 7.380596 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:00 | 1746475172512899259429338800725832403189856192854984087847737425553228791574975497946431380887822221257664568189861394442968833223180206555935459398313321 | PO_1746475172512899259429338 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter2_1_mp-1183710_elastic_B222_dist03_5_1800_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 11374382918579927973455218894138960573747510107701029549627719120880008801745816130349888327270279553403223947538113477063539809903255947077514098766652357 | CO_1137438291857992797345521 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-3.56203293800354,
0
],
[
2.4873640537261963,
5.054450988769531,
0
],
[
0,
0,
8.126580238342285
]
]
| [
[
1.0103830099105835,
-0.9805110096931458,
1.0663269758224487
],
[
0.9360169768333435,
-1.02388596534729,
5.106810092926025
],
[
2.2058680057525635,
1.2339290380477905,
1.0348379611968994
],
[
2.3062689304351807,
1.2644280195236206,
5.12899112701416
],
[
2.0414159297943115,
-2.840364933013916,
1.0244330167770386
],
[
2.128967046737671,
-2.7880449295043945,
5.093344211578369
],
[
3.635637044906616,
-0.3888629972934723,
1.0318939685821533
],
[
3.5908780097961426,
-0.47549399733543396,
5.0641608238220215
],
[
1.4030810594558716,
0.4598599970340729,
3.0707809925079346
],
[
1.345963954925537,
0.3976289927959442,
7.084168910980225
],
[
2.8934459686279297,
2.8130240440368652,
3.016007900238037
],
[
2.9270379543304443,
2.8567380905151367,
7.126826763153076
],
[
2.7033679485321045,
-1.2545510530471802,
3.0066089630126953
],
[
2.754149913787842,
-1.2422840595245361,
7.078207969665527
],
[
3.985605001449585,
0.9945759773254395,
3.021894931793213
],
[
3.929737091064453,
0.9738150238990784,
7.057380199432373
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1569922070197165209061786909407511165768350448779422836453034294489530957591206406226286754963329173965087878224051587950771492345093476653716285556642975 | 1 | VASP | DFT-PBE | null | [
[
-0.0225039292126894,
0.9284898638725281,
-0.20025712251663208
],
[
-0.1768343150615692,
0.7065913081169128,
-0.37863343954086304
],
[
-0.24878117442131042,
0.6369296312332153,
-0.3501288890838623
],
[
-0.12972413003444672,
0.6186283230781555,
-0.16479367017745972
],
[
0.6220754981040955,
-0.4387083351612091,
-0.46187925338745117
],
[
0.6676942706108093,
-0.20100781321525574,
-0.21685586869716644
],
[
0.8838304281234741,
-0.02633661963045597,
-0.4362395703792572
],
[
0.6619942784309387,
-0.11840564012527466,
-0.46268925070762634
],
[
-0.8938804864883423,
0.08765483647584915,
0.4803315997123718
],
[
-0.9262566566467285,
-0.014073199592530727,
0.41517630219459534
],
[
-0.6926140785217285,
0.35349786281585693,
0.2310698926448822
],
[
-0.5160248875617981,
0.3410344421863556,
0.4487167298793793
],
[
0.1986497938632965,
-0.7088664770126343,
0.017324650660157204
],
[
0.17282293736934662,
-0.6385277509689331,
0.47288769483566284
],
[
0.24859417974948883,
-0.8097681999206543,
0.4993578791618347
],
[
0.15041987597942352,
-0.7168187499046326,
0.1062178909778595
]
]
| null | [
[
4.430552005767822,
-28.889110565185547,
-0.3290160000324249
],
[
-28.889110565185547,
31.19886016845703,
-0.5814700126647949
],
[
-0.3290160000324249,
-0.5814700126647949,
-1.5354470014572144
]
]
| true | null | null | -107.586937 | null | 0.843583 | 1.01854 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:29:12 | 8086787603862573348828060766980990112917471939917301566009260528136543609007588048566278250567340287805781773139019065948820598638767399460466946376350488 | PO_8086787603862573348828060 | {"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"} | MD_1054558368679942546114670 | null | [
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_6_15"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4200856079645051222231593669777403349097842142079648211536018053479109469505537737663548208126673493970765484085465027003770266472311609922408760049433012 | CO_4200856079645051222231593 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co15 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 15 | [
[
2.4873650074005127,
-4.308241844177246,
0
],
[
2.4873650074005127,
4.308241844177246,
0
],
[
0,
0,
8.126579284667969
]
]
| [
[
0.9760900139808655,
-0.435588002204895,
5.245885848999023
],
[
2.5061819553375244,
0.8797929883003235,
1.1730819940567017
],
[
2.1960690021514893,
1.469288945198059,
5.455596923828125
],
[
2.7239160537719727,
-1.852323055267334,
0.8367959856987
],
[
2.427067995071411,
-2.643479108810425,
4.906214237213135
],
[
2.3585169315338135,
3.8927900791168213,
1.107977032661438
],
[
3.766606092453003,
-0.5222870111465454,
5.0505828857421875
],
[
1.1685830354690552,
0.45981600880622864,
2.760772943496704
],
[
1.3092429637908936,
0.4870130121707916,
7.476751804351807
],
[
2.0877790451049805,
2.744663953781128,
3.06599497795105
],
[
2.83725905418396,
2.826256036758423,
7.358320236206055
],
[
2.2310359477996826,
-1.491562008857727,
2.9964230060577393
],
[
2.775515079498291,
-1.363940954208374,
6.888811111450195
],
[
3.6548900604248047,
0.6865059733390808,
3.0102341175079346
],
[
3.8734209537506104,
0.7047929763793945,
7.179473876953125
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13008206406136452483980408843631951537979973965950001437849782676157140493514815128924778645894653033118393277222206990310478894649576738707637129854763768 | 1 | VASP | DFT-PBE | null | [
[
1.0516222715377808,
-1.4460798501968384,
-0.6723160147666931
],
[
1.1479895114898682,
0.9947395920753479,
-1.7366174459457397
],
[
1.1961188316345215,
0.7262442708015442,
-0.7005347013473511
],
[
0.17282074689865112,
-1.2564892768859863,
0.9195554256439209
],
[
-0.678196907043457,
-0.23388725519180298,
0.4362521171569824
],
[
-0.7679871916770935,
0.5730434060096741,
-0.14129619300365448
],
[
-0.9732714891433716,
0.2691313922405243,
-0.5010201930999756
],
[
-1.6594513654708862,
0.9367198348045349,
2.4087183475494385
],
[
0.3325578272342682,
1.6736400127410889,
-0.6809079051017761
],
[
0.6690118312835693,
-0.8033816814422607,
0.47818389534950256
],
[
-0.7290263772010803,
-1.854416012763977,
-0.5129726529121399
],
[
-0.3400452136993408,
0.4670775830745697,
0.4818195700645447
],
[
-0.37249746918678284,
-0.5937036871910095,
-0.9272176027297974
],
[
0.4356845021247864,
0.14531317353248596,
1.0781209468841553
],
[
0.5147227644920349,
0.40239936113357544,
0.06922072917222977
]
]
| null | [
[
-2.451741933822632,
3.671351909637451,
-0.10198599845170975
],
[
3.671351909637451,
-1.7737760543823242,
-1.0137300491333008
],
[
-0.10198599845170975,
-1.0137300491333008,
9.591066360473633
]
]
| true | null | null | -100.543251 | null | 1.476241 | 3.071343 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:33:59 | 9086990984237644979754738991206900915184525079826453469597863736102746636839544418980724042916716043369430798710515632258584187709496473772860527628489932 | PO_9086990984237644979754738 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_vacancies_Vac_0_6"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5567510622943678644622076750433524526320969573805811248822950191060261288597861643613496883073145813947961939729385735179787510389847867806574766709055746 | CO_5567510622943678644622076 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-3.032038927078247,
0
],
[
2.500783920288086,
3.032038927078247,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.4527469873428345,
-0.5768359899520874,
2.9856789112091064
],
[
1.4654020071029663,
-0.5928829908370972,
7.019911766052246
],
[
2.4601809978485107,
1.1985379457473755,
3.0805859565734863
],
[
2.4480929374694824,
1.220126986503601,
7.100729942321777
],
[
2.5389490127563477,
-2.3087949752807617,
3.061353921890259
],
[
2.5392539501190186,
-2.305169105529785,
7.079567909240723
],
[
3.5391149520874023,
-0.5029320120811462,
2.967729091644287
],
[
3.5187671184539795,
-0.501691997051239,
7.035599231719971
],
[
1.4712920188903809,
0.5173799991607666,
1.0377559661865234
],
[
1.4730570316314697,
0.43470698595046997,
5.121327877044678
],
[
2.4775750637054443,
2.315196990966797,
0.9846979975700378
],
[
2.414012908935547,
2.3089869022369385,
4.966156959533691
],
[
2.5271739959716797,
-1.2192339897155762,
0.9692980051040649
],
[
2.5992119312286377,
-1.2042889595031738,
4.950550079345703
],
[
3.5362069606781006,
0.5674729943275452,
1.0374490022659302
],
[
3.551513910293579,
0.6494230031967163,
5.134903907775879
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1021645057864559884053521206195879051241692113165614474360746197242652709538396756621142834401293811324260851810197591102051755738511766110826312578475245 | 1 | VASP | DFT-PBE | null | [
[
1.7133774757385254,
-1.812587022781372,
-0.21706350147724152
],
[
1.1002802848815918,
-1.4308823347091675,
0.23266597092151642
],
[
-0.1609009951353073,
-0.9476089477539062,
0.31051507592201233
],
[
-0.3681134283542633,
-0.9045824408531189,
0.25702738761901855
],
[
-0.09346561133861542,
0.5331951379776001,
-0.08724436908960342
],
[
0.26041677594184875,
-0.2702485918998718,
-0.14345388114452362
],
[
-1.5638278722763062,
-0.8457006216049194,
-0.15045155584812164
],
[
-1.1839815378189087,
-0.45672017335891724,
-0.1612062007188797
],
[
1.6414666175842285,
0.8233343362808228,
0.06890235841274261
],
[
1.2710466384887695,
1.3764166831970215,
0.22721178829669952
],
[
-0.015773190185427666,
-0.5004499554634094,
0.06943701207637787
],
[
-0.8594689965248108,
-0.4587954878807068,
-0.22923657298088074
],
[
0.09725882858037949,
1.1327391862869263,
-0.1433185636997223
],
[
1.2548867464065552,
1.0301873683929443,
-0.5854896903038025
],
[
-1.6334320306777954,
1.474449634552002,
-0.040452539920806885
],
[
-1.4591467380523682,
1.2571029663085938,
0.5921316742897034
]
]
| null | [
[
177.87823486328125,
-8.34383487701416,
-0.2946760058403015
],
[
-8.34383487701416,
199.5286865234375,
-0.6540529727935791
],
[
-0.2946760058403015,
-0.6540529727935791,
63.078834533691406
]
]
| true | null | null | -79.304001 | null | 1.417248 | 2.503647 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:21:10 | 4249115836306442360945568073549454547458854113534655457716976690294577186550142442998717981653466637761318748858727454981460088804592206979005832891395131 | PO_4249115836306442360945568 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_3_8"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 6426812747020115106049658736521897886539651293239101712182303854039049519381136528555418146166764573612595627119740598455789871496841901825017309357776510 | CO_6426812747020115106049658 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
-1.7339999675750732
],
[
0,
0,
5.78000020980835
]
]
| [
[
5.475955963134766,
5.711044788360596,
3.366046905517578
],
[
0.851993978023529,
5.086390018463135,
1.5347779989242554
],
[
5.103541851043701,
3.825227975845337,
0.4288350045681
],
[
0.07937800139188766,
3.5622849464416504,
3.046107053756714
],
[
3.336549997329712,
5.169064044952393,
4.009900093078613
],
[
3.3266260623931885,
0.4291140139102936,
2.3986001014709473
],
[
3.047619104385376,
3.0013599395751953,
-0.2802030146121979
],
[
1.898332953453064,
2.1155149936676025,
3.4139349460601807
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9066969993622284765545017741099041778915975515289031182936277502164526972034685738255602011256456959614737488876500567730627682303665881585016865862289362 | 1 | VASP | DFT-PBE | null | [
[
-0.4381336569786072,
0.7946382761001587,
0.5566613078117371
],
[
1.0896070003509521,
0.6415947675704956,
-0.3797963857650757
],
[
-0.39489105343818665,
0.23032629489898682,
-0.5542375445365906
],
[
-0.36329010128974915,
-0.68433678150177,
-0.07761325687170029
],
[
0.04542599990963936,
-0.4883355498313904,
0.7248120307922363
],
[
-0.24713243544101715,
-0.7440038323402405,
-0.19416272640228271
],
[
-0.17339448630809784,
0.5446945428848267,
-0.4764425754547119
],
[
0.4820171892642975,
-0.29459136724472046,
0.4009411036968231
]
]
| null | [
[
-15.454824447631836,
0.5220360159873962,
-0.28473100066185
],
[
0.5220360159873962,
-16.207992553710938,
1.0386290550231934
],
[
-0.28473100066185,
1.0386300086975098,
-18.041624069213867
]
]
| true | null | null | -41.358929 | null | 0.875205 | 1.320277 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:05:57 | 1940899072497867708600974409574781283828022823768466309648130292415081103675039983321354909070534993338749527173923420431613491676212790583228268167633844 | PO_1940899072497867708600974 | {"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"} | MD_1036163058585410650666857 | null | [
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_9_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 3937092054273272941688423189638050885417441498292248934689946301997583307172325968223090134469245644792310134681825398561839598438551776090326438679700162 | CO_3937092054273272941688423 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
2.11263108253479,
0
],
[
0,
7.0421037673950195,
0
],
[
0,
0,
7.0421037673950195
]
]
| [
[
0.1726749986410141,
6.794242858886719,
0.019138000905513763
],
[
0.6531400084495544,
6.9200029373168945,
3.5183160305023193
],
[
6.998015880584717,
5.968214988708496,
6.93464994430542
],
[
0.39056000113487244,
3.632625102996826,
3.6485610008239746
],
[
3.5087339878082275,
7.130764007568359,
7.005202770233154
],
[
3.3373239040374756,
7.246410846710205,
3.6149940490722656
],
[
3.3300859928131104,
3.271059989929199,
0.13360700011253357
],
[
3.2648279666900635,
3.3469529151916504,
3.3976259231567383
],
[
0.07708600163459778,
1.5930229425430298,
1.8400059938430786
],
[
0.08953099697828293,
1.7558740377426147,
4.862269878387451
],
[
0.23287899792194366,
5.489249229431152,
1.9484950304031372
],
[
0.584426999092102,
5.401309013366699,
5.224938869476318
],
[
3.199770927429199,
1.788504958152771,
1.6908609867095947
],
[
3.3630290031433105,
1.8599779605865479,
5.365561008453369
],
[
3.4630959033966064,
5.018537998199463,
1.6036889553070068
],
[
3.2991669178009033,
5.381187915802002,
5.385168075561523
],
[
2.063209056854248,
6.937924861907959,
1.686218023300171
],
[
1.901515007019043,
7.287653923034668,
5.4271159172058105
],
[
1.6217260360717773,
3.546341896057129,
1.680467963218689
],
[
1.8920329809188843,
3.5465610027313232,
5.428988933563232
],
[
5.116582870483398,
6.8893327713012695,
1.7631829977035522
],
[
5.376354217529297,
6.961544990539551,
5.16572904586792
],
[
5.076368808746338,
3.3598639965057373,
1.8634710311889648
],
[
4.756127834320068,
3.4663798809051514,
5.319471836090088
],
[
1.5821709632873535,
1.8229260444641113,
0.02239999920129776
],
[
1.8856600522994995,
1.868006944656372,
3.5203230381011963
],
[
2.044214963912964,
5.309045791625977,
0.05574199929833412
],
[
2.2333528995513916,
5.320044040679932,
3.4946959018707275
],
[
5.166443824768066,
1.7667700052261353,
6.938971042633057
],
[
5.093730926513672,
1.8248050212860107,
3.5457000732421875
],
[
5.00222110748291,
5.205508232116699,
7.011781215667725
],
[
4.771292209625244,
5.2440619468688965,
3.5563180446624756
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 748477286808254243665449509475171806356494866595737680527591048308031757463545312375433065440605572843446533878307252972039959346743384034609742135397423 | 1 | VASP | DFT-PBE | null | [
[
1.2840770483016968,
0.9151701331138611,
0.21837440133094788
],
[
-1.9753366708755493,
1.1283153295516968,
0.32477396726608276
],
[
0.8007810115814209,
0.2050907164812088,
0.47735753655433655
],
[
-2.0181808471679688,
0.7877995371818542,
-0.6128358244895935
],
[
1.6350609064102173,
-0.004726919811218977,
-0.12909330427646637
],
[
2.513767719268799,
-0.574824869632721,
-0.22265125811100006
],
[
1.6381750106811523,
1.6839393377304077,
-0.43316152691841125
],
[
2.8073525428771973,
1.8427715301513672,
0.5740610361099243
],
[
1.4193941354751587,
0.5114148259162903,
0.1827833205461502
],
[
-2.0762150287628174,
-0.12629246711730957,
1.5485482215881348
],
[
-1.0612528324127197,
-0.9130464196205139,
-0.7352405786514282
],
[
-1.332342267036438,
-0.04324615001678467,
-0.20055870711803436
],
[
2.3870930671691895,
-1.0731579065322876,
0.4537062346935272
],
[
1.1476936340332031,
-1.7204195261001587,
-0.6101534962654114
],
[
1.6180888414382935,
0.7593889832496643,
1.6581382751464844
],
[
2.349991798400879,
0.19604727625846863,
-0.5550046563148499
],
[
-1.1081507205963135,
0.508877694606781,
0.18612177670001984
],
[
-1.712132215499878,
-0.9138100147247314,
-0.05960087105631828
],
[
-1.3437827825546265,
0.2586444914340973,
0.28352731466293335
],
[
-1.2471082210540771,
-0.279552698135376,
-0.7769057154655457
],
[
-0.11035739630460739,
0.29237329959869385,
0.4175887107849121
],
[
-0.39526262879371643,
-0.13513654470443726,
0.07218527048826218
],
[
-0.6407864093780518,
-0.20745037496089935,
-0.8615692257881165
],
[
2.1181042194366455,
1.8376532793045044,
-0.5398324728012085
],
[
-1.7196224927902222,
-0.47140738368034363,
-0.4319346845149994
],
[
-2.729369878768921,
-1.3926362991333008,
-0.005426640156656504
],
[
-2.9111900329589844,
-0.3621789813041687,
0.15228776633739471
],
[
-1.5894980430603027,
-0.9197016358375549,
-0.7915874719619751
],
[
-1.1275699138641357,
-0.49976253509521484,
0.6026751399040222
],
[
1.3622289896011353,
-0.5296351313591003,
0.22961172461509705
],
[
0.31972232460975647,
-0.6830510497093201,
-0.37797001004219055
],
[
1.6954878568649292,
-0.0776381865143776,
-0.03843352943658829
]
]
| null | [
[
47.19534683227539,
11.784285545349121,
-0.7524979710578918
],
[
11.784285545349121,
40.47946548461914,
1.6587419509887695
],
[
-0.7524979710578918,
1.6587419509887695,
39.34754180908203
]
]
| true | null | null | -211.745682 | null | 1.875881 | 3.406843 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:38:45 | 8402075523139237741994796566297680794295044225876463723747416355901652264405974321807409386320140750312911509239397544519794186411264502738631985484628999 | PO_8402075523139237741994796 | {"materials-project-id": "mp-102", "temperature": 1800, "hash": "4769414187976683966140502723625498521550073587911687638006782534239689547444910224906571674031887495807010004261774270595485344547401351440416131148644823", "id": "MD_4769414187976683966140502"} | MD_4769414187976683966140502 | null | [
"Co_iter_all_Co_iter0_1800_3_mp-102_elastic_B222_dist03_6_16"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 2354956074629085296837900652170417041271982264475012846909856061637525593263696726326006521990341888284673686349924554423841504425000747453357036582399245 | CO_2354956074629085296837900 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
1.2924729585647583
],
[
2.4873640537261963,
4.308241844177246,
-1.2924729585647583
],
[
0,
0,
8.126580238342285
]
]
| [
[
1.1977590322494507,
-0.5499889850616455,
1.087438941001892
],
[
1.3356330394744873,
-0.5703750252723694,
5.255716800689697
],
[
2.4254961013793945,
1.7279679775238037,
-0.22751100361347198
],
[
2.4561638832092285,
1.4929109811782837,
3.9986650943756104
],
[
2.4060959815979004,
-2.6471428871154785,
2.4005320072174072
],
[
2.4820499420166016,
-2.711184024810791,
6.360599994659424
],
[
3.7345070838928223,
-0.5148820281028748,
1.0833970308303833
],
[
3.870203971862793,
-0.5996580123901367,
5.168674945831299
],
[
1.1477769613265991,
0.5102810263633728,
2.8942511081695557
],
[
1.1768699884414673,
0.6312689781188965,
7.0120320320129395
],
[
2.493320941925049,
2.6108789443969727,
1.7386959791183472
],
[
2.488149881362915,
2.81194806098938,
5.790042877197266
],
[
2.5751760005950928,
-1.6700079441070557,
4.254313945770264
],
[
2.499622106552124,
-1.5400960445404053,
8.229957580566406
],
[
3.7563130855560303,
0.4971129894256592,
2.9981160163879395
],
[
3.752685070037842,
0.5209689736366272,
6.967747211456299
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9653880787160807432693462737810041885446568279821148775095378155845728743683306771354785297047106116844201310806989830548274998061413089850893141684947166 | 1 | VASP | DFT-PBE | null | [
[
-3.3430230617523193,
2.2545323371887207,
1.0973188877105713
],
[
-2.92822265625,
1.839157223701477,
0.7957299947738647
],
[
1.7308930158615112,
3.2951672077178955,
3.892085552215576
],
[
-0.4541768431663513,
3.7087457180023193,
4.537301540374756
],
[
-0.027677180245518684,
-0.42961984872817993,
-2.6322553157806396
],
[
0.09936249256134033,
-0.3748958110809326,
-0.9599745273590088
],
[
3.725820302963257,
3.0140745639801025,
1.990734338760376
],
[
3.3556604385375977,
2.2863712310791016,
0.8716920018196106
],
[
-2.051830291748047,
-1.680285930633545,
-0.1822565346956253
],
[
-3.4310967922210693,
-2.5578906536102295,
-1.2924010753631592
],
[
0.06570451706647873,
0.3210076093673706,
1.6529144048690796
],
[
0.2280842363834381,
-0.45316681265830994,
1.2903640270233154
],
[
-0.6350744962692261,
-3.7418899536132812,
-4.050674915313721
],
[
-0.608836829662323,
-4.884244441986084,
-5.346381187438965
],
[
2.8583405017852783,
-2.032662868499756,
-1.4979076385498047
],
[
1.4159939289093018,
-0.5642277598381042,
-0.16659608483314514
]
]
| null | [
[
30.505556106567383,
0.7232049703598022,
1.1321300268173218
],
[
0.7232049703598022,
28.081165313720703,
35.14860916137695
],
[
1.1321300268173218,
35.14860916137695,
37.86042022705078
]
]
| true | null | null | -100.114182 | null | 3.775057 | 7.267071 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:32:07 | 6309351987105912697945861705123257675888526832047305653374744493154326146568320230624113957483281992221731200652306189222195322944494499659758394678965645 | PO_6309351987105912697945861 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_9_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4559349798450816764109846532835780868926802325305974452842819728739161339668793830683704713565097541902504259243066208025837658320320871703695382739716689 | CO_4559349798450816764109846 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
-0.00006199999916134402,
0.009411999955773354,
8.013628959655762
],
[
0.012373999692499638,
1.5463969707489014,
2.0737669467926025
],
[
2.4937729835510254,
0.014932000078260899,
0.007981999777257442
],
[
2.504913091659546,
1.4566019773483276,
2.041476011276245
],
[
-1.2487369775772095,
2.165940999984741,
8.136125564575195
],
[
-1.1518889665603638,
3.57737398147583,
2.0680079460144043
],
[
1.2564480304718018,
2.1777849197387695,
0.0015170000260695815
],
[
1.1492780447006226,
3.5592041015625,
2.078505039215088
],
[
2.4958701133728027,
4.339777946472168,
4.074092864990234
],
[
-0.008957999758422375,
1.4221440553665161,
6.104816913604736
],
[
-0.003323999932035804,
4.337454795837402,
4.078717231750488
],
[
2.5181899070739746,
1.4555180072784424,
6.103043079376221
],
[
-1.2476509809494019,
2.162606954574585,
4.064794063568115
],
[
-1.246196985244751,
3.614640951156616,
6.10280704498291
],
[
1.2631399631500244,
2.164980888366699,
4.070136070251465
],
[
1.2432509660720825,
3.638273000717163,
6.1154937744140625
],
[
2.50508189201355,
4.33372688293457,
1.5030909776687622
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10509442194597090180270950186557089046656320038446009237578635042167332889866337316861313953142609858164447717409268628869065508992365273151173539235492714 | 1 | VASP | DFT-PBE | null | [
[
0.004011009819805622,
0.027048740535974503,
-15.214051246643066
],
[
-0.039518069475889206,
12.689085006713867,
4.808093547821045
],
[
0.09548290818929672,
-0.2637266218662262,
-0.13412223756313324
],
[
0.08265247195959091,
-0.03265412896871567,
0.04375414177775383
],
[
0.16064126789569855,
0.1847054809331894,
-0.028656689450144768
],
[
10.995634078979492,
-6.3781232833862305,
4.852809906005859
],
[
-0.2115911841392517,
0.11072813719511032,
-0.1399136334657669
],
[
-10.489408493041992,
-5.9961018562316895,
4.674398899078369
],
[
0.08059097826480865,
-0.05576289817690849,
0.65322345495224
],
[
0.16669240593910217,
0.5001654624938965,
-0.46212509274482727
],
[
-0.006590419914573431,
0.1328423172235489,
0.4125596284866333
],
[
-0.15642808377742767,
0.013557559810578823,
-0.08270832896232605
],
[
-0.09821123629808426,
0.008776569738984108,
0.46929648518562317
],
[
0.15602761507034302,
-0.11348085105419159,
-0.3740779161453247
],
[
0.024503089487552643,
-0.027907349169254303,
0.539228618144989
],
[
-0.18455491960048676,
-0.36221686005592346,
-0.45398128032684326
],
[
-0.5800676941871643,
-0.43658989667892456,
0.4341292977333069
]
]
| null | [
[
33.403995513916016,
0.1389019936323166,
0.2084369957447052
],
[
0.1389019936323166,
32.66826248168945,
-0.1217930018901825
],
[
0.2084369957447052,
-0.1217930018901825,
34.86676788330078
]
]
| true | null | null | -104.94632 | null | 3.59688 | 15.214076 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:23:08 | 6763401969497626912649113142489384830275971097406428478770981996274583760514724095907363002245797761399914389556061668785107267456963895414914118573963656 | PO_6763401969497626912649113 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_interTd_6"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 2896446670962776061741896525962535493293762099835504243756367757192498737142961369063817833108745663167457653838049510183027345819053981969649098171780973 | CO_2896446670962776061741896 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.0000670000008540228,
0.009053999558091164,
8.11783218383789
],
[
0.012198000214993954,
1.4547810554504395,
2.040710926055908
],
[
2.4937729835510254,
0.0157880000770092,
0.008280999958515167
],
[
2.504672050476074,
1.4564729928970337,
2.041227102279663
],
[
-1.249675989151001,
2.165302038192749,
8.136357307434082
],
[
-1.2316420078277588,
3.6230270862579346,
2.0350210666656494
],
[
1.25736403465271,
2.1770970821380615,
0.002005999907851219
],
[
1.2268270254135132,
3.6037230491638184,
2.046178102493286
],
[
2.4958889484405518,
4.340002059936523,
4.069292068481445
],
[
-0.0092569999396801,
1.4213310480117798,
6.106541156768799
],
[
-0.0032279998995363712,
4.337253093719482,
4.076629161834717
],
[
2.51841402053833,
1.455288052558899,
6.103717803955078
],
[
-1.2475630044937134,
2.1627399921417236,
4.062851905822754
],
[
-1.246791958808899,
3.615041971206665,
6.104374885559082
],
[
1.2629170417785645,
2.165170907974243,
4.067877769470215
],
[
1.2439759969711304,
3.6388750076293945,
6.116988182067871
],
[
2.5075631141662598,
4.335824012756348,
1.5021140575408936
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1376226722308226847526434170532112570909394776111304327711774216015109583084151139708586424436200118916197815577288612066515030551372059113642568521830209 | 1 | VASP | DFT-PBE | null | [
[
-0.0711025521159172,
0.06597030162811279,
-22.9073429107666
],
[
-0.033017560839653015,
19.877666473388672,
7.283822536468506
],
[
0.10540247708559036,
-0.2806639075279236,
-0.11823636293411255
],
[
0.1069030910730362,
-0.02083268016576767,
0.004277240019291639
],
[
0.1751936823129654,
0.19648121297359467,
-0.012657130137085915
],
[
17.231904983520508,
-9.932137489318848,
7.287717819213867
],
[
-0.2258879840373993,
0.12338303029537201,
-0.1359720230102539
],
[
-16.346956253051758,
-9.347708702087402,
6.917396068572998
],
[
0.0785849392414093,
-0.05482646822929382,
0.9940681457519531
],
[
0.16857695579528809,
0.3410585820674896,
-0.3623148500919342
],
[
-0.006451040040701628,
0.05089506879448891,
0.3693150579929352
],
[
-0.16044823825359344,
0.0185230802744627,
-0.1476411074399948
],
[
-0.026990089565515518,
0.04590500891208649,
0.4269598424434662
],
[
0.04623781889677048,
-0.046204399317502975,
-0.3050438165664673
],
[
-0.04356987029314041,
0.00891427043825388,
0.4883992075920105
],
[
-0.0649905875325203,
-0.2908084988594055,
-0.37081316113471985
],
[
-0.9343530535697937,
-0.7548524737358093,
0.5833144783973694
]
]
| null | [
[
42.434242248535156,
-0.09970699995756149,
0.39317700266838074
],
[
-0.09970699995756149,
41.992027282714844,
0.03206200152635574
],
[
0.39317598938941956,
0.03206200152635574,
46.432373046875
]
]
| true | null | null | -98.025269 | null | 5.380398 | 22.907548 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:56:24 | 10142721007068719401656299052056077782387634455584803938605645102677862926867604982055895177285257253953731143813845642162181111904567529527300563080403951 | PO_1014272100706871940165629 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_interstitials_HCP2_interTd_19"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 12924394962764907112156426640170668584572551816308661573174267285435740801162676226684304686476776594393549305194040104012761610755118845900597239599812421 | CO_1292439496276490711215642 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
-1.7339999675750732
],
[
0,
0,
5.78000020980835
]
]
| [
[
5.412846088409424,
5.683318138122559,
3.3257029056549072
],
[
0.945559024810791,
5.089055061340332,
1.5993139743804932
],
[
5.102403163909912,
3.8907690048217773,
0.42353498935699463
],
[
0.06648500263690948,
3.6278131008148193,
3.0324161052703857
],
[
3.3926351070404053,
5.1168999671936035,
4.0532660484313965
],
[
3.3289029598236084,
0.40119901299476624,
2.3490049839019775
],
[
2.995089054107666,
3.023972988128662,
-0.34389200806617737
],
[
1.8760809898376465,
2.066973924636841,
3.4786529541015625
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1903914490000901759669181476283824691534483506415534795283482778761809363402801852923149574233232150718450014059110433665758973042655106576279819824344414 | 1 | VASP | DFT-PBE | null | [
[
-0.2374604195356369,
1.6416915655136108,
0.6012114882469177
],
[
1.2275311946868896,
0.5938515663146973,
-0.9027766585350037
],
[
-0.45567238330841064,
0.49741774797439575,
-0.37494656443595886
],
[
-0.24265561997890472,
-1.590777039527893,
0.04559031128883362
],
[
-0.45557281374931335,
-0.5884113907814026,
0.8425064086914062
],
[
-0.20601996779441833,
-0.8292982578277588,
-0.09086530655622482
],
[
-0.015223509632050991,
0.5815706253051758,
-0.38152673840522766
],
[
0.3851945400238037,
-0.30494555830955505,
0.2604442238807678
]
]
| null | [
[
-14.470405578613281,
0.4983670115470886,
-1.0776540040969849
],
[
0.4983670115470886,
-14.439085006713867,
0.30270498991012573
],
[
-1.0776540040969849,
0.30270498991012573,
-17.203662872314453
]
]
| true | null | null | -41.50029 | null | 1.127069 | 1.764368 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:58 | 4710053187041889550874671446071400003764267936319567937091886575418344370542497720779654508444472152357928540148773883790255814813434681630112292032333391 | PO_4710053187041889550874671 | {"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"} | MD_1036163058585410650666857 | null | [
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_9_1"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5914557614906299000615063736776042055137724902008645191105057239631962179805674694065479953890361068559228239522498845649939072972955652450137243303901461 | CO_5914557614906299000615063 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co2 | Co | A | [
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 2 | [
[
1.250391960144043,
-2.1657419204711914,
0
],
[
1.250391960144043,
2.1657419204711914,
0
],
[
0,
0,
4.033330917358398
]
]
| [
[
1.2326940298080444,
0.7450730204582214,
0.9985269904136658
],
[
1.268090009689331,
-0.7450730204582214,
3.034804105758667
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7712242046816006461930441936454551133618897285501339211210013342973085057169945261588594007191139372715264025567566599025435847772252234646153990483803493 | 1 | VASP | DFT-PBE | null | [
[
0.08753226697444916,
-0.108979232609272,
0.11221951246261597
],
[
-0.087531678378582,
0.10897769033908844,
-0.11221926659345627
]
]
| null | [
[
-0.2428250014781952,
-0.08471199870109558,
0.014778000302612782
],
[
-0.08471199870109558,
-0.47767698764801025,
-0.01793999969959259
],
[
0.014778000302612782,
-0.01793999969959259,
-0.26296699047088623
]
]
| true | null | null | -14.06817 | null | 0.179252 | 0.179253 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:30:09 | 1978831122993099010389047660397463060533516608540709016445353387940236955940418035750374066139417347199662569287365669531421683100211600162220808203311594 | PO_1978831122993099010389047 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_0"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 7954790663215032347470885144190989612873394565487156681190652943503898010988525266315653670310844675770673876382718526592779596001741335093760790734658484 | CO_7954790663215032347470885 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
-1.2994450330734253
],
[
2.500783920288086,
4.331483840942383,
1.2994450330734253
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.2043540477752686,
-0.6667510271072388,
2.865880012512207
],
[
1.2099119424819946,
-0.6650630235671997,
6.896554946899414
],
[
2.4979429244995117,
1.5000580549240112,
3.6235790252685547
],
[
2.499150037765503,
1.4974550008773804,
7.658148765563965
],
[
2.499419927597046,
-2.8190150260925293,
2.107835054397583
],
[
2.500243902206421,
-2.8299789428710938,
6.1393818855285645
],
[
3.796736001968384,
-0.6585739850997925,
2.865323066711426
],
[
3.801213026046753,
-0.6673229932785034,
6.895845890045166
],
[
1.2005939483642578,
0.6622650027275085,
1.1721910238265991
],
[
1.2035729885101318,
0.6691930294036865,
5.205092906951904
],
[
2.504322052001953,
2.821866035461426,
1.9239870309829712
],
[
2.498944044113159,
2.827878952026367,
5.960793972015381
],
[
2.5046980381011963,
-1.5036330223083496,
0.4043929874897003
],
[
2.4989500045776367,
-1.4934190511703491,
4.44472599029541
],
[
3.795646905899048,
0.6617910265922546,
1.1654340028762817
],
[
3.7968521118164062,
0.6632500290870667,
5.204130172729492
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9210653625592600044351174630077503522065818298179083199711717579041447011935748225643751947270311400382037399382121231327767050742691354763603120739943698 | 1 | VASP | DFT-PBE | null | [
[
-0.10472065955400467,
-0.33411094546318054,
-0.3307439684867859
],
[
-0.10330671817064285,
-0.34812769293785095,
-0.3357033431529999
],
[
0.007355549838393927,
-0.41727522015571594,
-0.7884294390678406
],
[
-0.014974320307374,
-0.39865341782569885,
-0.8347444534301758
],
[
-0.005356709938496351,
-0.45392829179763794,
0.23765207827091217
],
[
0.012600270099937916,
-0.39881688356399536,
0.1759505569934845
],
[
0.08700358122587204,
-0.3600548803806305,
-0.3033515512943268
],
[
0.08686049282550812,
-0.34550535678863525,
-0.3118879199028015
],
[
-0.046453580260276794,
0.3467957377433777,
0.2926110625267029
],
[
-0.09764827787876129,
0.3527538776397705,
0.3116331100463867
],
[
-0.0010332399979233742,
0.4352080225944519,
-0.21036586165428162
],
[
0.008520320057868958,
0.4114006757736206,
-0.19929364323616028
],
[
-0.0018536299467086792,
0.41326823830604553,
0.8275883793830872
],
[
0.019814839586615562,
0.37880939245224,
0.8571015000343323
],
[
0.0896000936627388,
0.33523619174957275,
0.3286343514919281
],
[
0.06346321105957031,
0.38292163610458374,
0.28345778584480286
]
]
| null | [
[
9.313554763793945,
-0.0327799990773201,
0.031922999769449234
],
[
-0.0327799990773201,
2.6131069660186768,
-30.942928314208984
],
[
0.031922999769449234,
-30.942928314208984,
21.49663734436035
]
]
| true | null | null | -107.463516 | null | 0.587032 | 0.93729 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:24:43 | 9817281731582005129010052709884498697035587798963702661518150203903519608914116704901016863822531285603515473643102443376690896530789118775143289352234866 | PO_9817281731582005129010052 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_8_15"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4069413715425316191723602973120963539073850229074201209677734446978137703063318466543535338130507884373850756409697523917436493630426180626777610515657616 | CO_4069413715425316191723602 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
0,
0,
10.486660957336426
]
]
| [
[
1.2678320407867432,
-0.7058050036430359,
2.9848859310150146
],
[
1.3650909662246704,
-0.7881069779396057,
7.120143890380859
],
[
2.3712480068206787,
1.5239219665527344,
3.101824998855591
],
[
2.4628889560699463,
1.5539250373840332,
7.256898880004883
],
[
2.400161027908325,
-2.798754930496216,
2.9839389324188232
],
[
2.579118013381958,
-2.9804399013519287,
7.141603946685791
],
[
3.7477610111236572,
-0.5545629858970642,
3.0297670364379883
],
[
3.8382320404052734,
-0.5113530158996582,
7.151505947113037
],
[
1.252465009689331,
0.5504109859466553,
0.83331298828125
],
[
1.2816150188446045,
0.7011690139770508,
5.026944160461426
],
[
2.5253078937530518,
2.7423830032348633,
0.9459589719772339
],
[
2.4932050704956055,
2.930177927017212,
5.137351036071777
],
[
2.554969072341919,
-1.5639179944992065,
0.9036049842834473
],
[
2.535027027130127,
-1.4890470504760742,
4.968897819519043
],
[
3.61706805229187,
0.6439970135688782,
0.910444974899292
],
[
3.7205650806427,
0.7460039854049683,
5.036211013793945
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7528123415294465300755109646353682366372567567001840853251600495423184967335548235786453676393518089854662118376001293677114292655094929954377241477434429 | 1 | VASP | DFT-PBE | null | [
[
-0.36706602573394775,
0.24506017565727234,
-0.4558236598968506
],
[
0.1171550303697586,
0.13209043443202972,
-0.46185892820358276
],
[
0.20071624219417572,
0.10927852243185043,
-1.0201976299285889
],
[
0.14531561732292175,
-0.17441457509994507,
-0.7874888181686401
],
[
0.5060757398605347,
-0.40975049138069153,
-0.5951147079467773
],
[
0.137894406914711,
1.0079470872879028,
-0.5179125070571899
],
[
-0.011920410208404064,
-0.748053252696991,
-0.636218249797821
],
[
-0.548653244972229,
-1.0153790712356567,
-0.3938908874988556
],
[
-0.5125582218170166,
0.22430789470672607,
0.7279753684997559
],
[
-0.29712918400764465,
-0.11656036972999573,
0.8048256039619446
],
[
-0.23887673020362854,
0.5280358791351318,
0.46675223112106323
],
[
0.09246423840522766,
-0.05760078877210617,
0.21092553436756134
],
[
-0.037340179085731506,
-0.07090474665164948,
0.4570884108543396
],
[
0.002566620009019971,
0.22003589570522308,
0.9464172124862671
],
[
0.7011329531669617,
-0.020020829513669014,
0.48261094093322754
],
[
0.1099478080868721,
0.14538800716400146,
0.7724453806877136
]
]
| null | [
[
-11.557061195373535,
0.5977140069007874,
-0.5457820296287537
],
[
0.5977140069007874,
-9.107139587402344,
-1.2225899696350098
],
[
-0.5457820296287537,
-1.2225899696350098,
-15.588927268981934
]
]
| true | null | null | -106.003471 | null | 0.816597 | 1.219494 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:14:26 | 7499704441008021318692883549725055367752845902923767520164151626623418822755150019963092601647218926638973950752081330818925800763226896166693699689576011 | PO_7499704441008021318692883 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_4_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 3538488703863140089968755272166783147804692425295339068634371818685172836242433181472940746250612705451290112859976995919460208950464061708106523078040631 | CO_3538488703863140089968755 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
-2.11263108253479
],
[
0,
0,
7.0421037673950195
]
]
| [
[
0.02823299914598465,
0.15394599735736847,
6.914024829864502
],
[
7.009014129638672,
0.12676000595092773,
3.395840883255005
],
[
0.022856000810861588,
3.545973062515259,
0.0521249994635582
],
[
7.017769813537598,
3.5775389671325684,
3.5065300464630127
],
[
3.5251080989837646,
0.08314500004053116,
6.951542854309082
],
[
3.530097007751465,
0.15424300730228424,
3.411086082458496
],
[
3.5137879848480225,
3.577873945236206,
0.027379000559449196
],
[
3.5442090034484863,
3.536355972290039,
3.5274319648742676
],
[
0.024751000106334686,
1.7395659685134888,
1.7381750345230103
],
[
0.008441999554634094,
1.656574010848999,
5.264616012573242
],
[
0.021825000643730164,
5.119475841522217,
1.8364390134811401
],
[
6.973139762878418,
5.146913051605225,
5.42961311340332
],
[
3.5588440895080566,
1.6953250169754028,
1.7803289890289307
],
[
3.5360190868377686,
1.7505910396575928,
5.242256164550781
],
[
3.478843927383423,
5.122922897338867,
1.883309006690979
],
[
3.5382139682769775,
5.1454691886901855,
5.359408855438232
],
[
1.7540429830551147,
0.1174129992723465,
1.705731987953186
],
[
1.752092957496643,
0.12704800069332123,
5.191327095031738
],
[
1.759016990661621,
3.544011116027832,
1.807284951210022
],
[
1.7558200359344482,
3.562290906906128,
5.296172142028809
],
[
5.28406286239624,
0.1594880074262619,
1.6183680295944214
],
[
5.292500019073486,
0.1533070057630539,
5.167809009552002
],
[
5.2832159996032715,
3.56093692779541,
1.7384610176086426
],
[
5.301130771636963,
3.5627219676971436,
5.306184768676758
],
[
1.7698520421981812,
1.7146530151367188,
-0.0267379991710186
],
[
1.744238018989563,
1.805006980895996,
3.4996819496154785
],
[
1.7433170080184937,
5.137833118438721,
0.08233699947595596
],
[
1.7427990436553955,
5.204155921936035,
3.6200060844421387
],
[
5.2639970779418945,
1.7121950387954712,
-0.014825000427663326
],
[
5.271428108215332,
1.7027029991149902,
3.4921839237213135
],
[
5.267351150512695,
5.170691967010498,
0.1270660012960434
],
[
5.3155388832092285,
5.138116836547852,
3.658297061920166
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6686719563420282691846765626738328909871132130375919940810294289839576191527886638388961696389945821952008400055907554857711972024887645418226991400952367 | 1 | VASP | DFT-PBE | null | [
[
-0.12481226772069931,
-0.07406438142061234,
0.40887221693992615
],
[
0.29664796590805054,
0.4211481809616089,
-0.099028080701828
],
[
-0.20298147201538086,
-1.0800546407699585,
0.023459039628505707
],
[
0.25604769587516785,
-1.1188676357269287,
0.835406482219696
],
[
-0.1783227175474167,
1.5998756885528564,
-0.6161586046218872
],
[
-0.19884228706359863,
-0.12040405720472336,
0.27427464723587036
],
[
0.006662779953330755,
-1.0480599403381348,
0.2891119718551636
],
[
-0.0986635610461235,
-0.680728018283844,
0.5659717321395874
],
[
-0.18002276122570038,
0.7921797633171082,
-0.4100379943847656
],
[
-0.05252387002110481,
1.7773998975753784,
-0.7471608519554138
],
[
-0.11826769262552261,
-0.11171770095825195,
0.19260630011558533
],
[
0.48925846815109253,
-0.1973067671060562,
-0.00819167960435152
],
[
-0.522101640701294,
1.2906769514083862,
-1.004414677619934
],
[
-0.19315128028392792,
0.6076169013977051,
-0.04911353066563606
],
[
0.24459382891654968,
0.07248211652040482,
0.008282230235636234
],
[
-0.07957912236452103,
-1.3761496543884277,
0.44856393337249756
],
[
0.08315177261829376,
1.0960361957550049,
-0.4903731346130371
],
[
0.4189988374710083,
1.4699069261550903,
-0.9404927492141724
],
[
0.10723885148763657,
-0.823340654373169,
0.1377284675836563
],
[
-0.15888337790966034,
-0.7533014416694641,
0.22349204123020172
],
[
0.2880282402038574,
0.09261117875576019,
0.11770603805780411
],
[
-0.32948166131973267,
-0.06281965225934982,
0.06300804018974304
],
[
-0.1150975227355957,
-0.9934287071228027,
0.7791442275047302
],
[
-0.22268113493919373,
-1.2875359058380127,
0.6101924180984497
],
[
0.2439931184053421,
0.8893564343452454,
-0.15918758511543274
],
[
0.06083386018872261,
0.1493813544511795,
-0.11630415916442871
],
[
0.23230721056461334,
-0.7839130163192749,
0.37023183703422546
],
[
-0.00877477042376995,
-1.7675336599349976,
0.6887894868850708
],
[
0.09466834366321564,
1.1766867637634277,
-0.6573864817619324
],
[
0.274191290140152,
1.2942688465118408,
-0.44080469012260437
],
[
-0.007123860064893961,
-0.4418638050556183,
0.09007249027490616
],
[
-0.3061563968658447,
-0.009234989993274212,
-0.3887415826320648
]
]
| null | [
[
9.702454566955566,
0.7586820125579834,
0.046921998262405396
],
[
0.7586820125579834,
38.75592803955078,
-28.444961547851562
],
[
0.046921998262405396,
-28.444961547851562,
15.22929573059082
]
]
| true | null | null | -217.158432 | null | 0.964257 | 1.928771 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:40:48 | 6541031620501959611012225955976200048494452043390996239403311102739462078213519568446571836747046194035471460981249395141163622376144599453736480847659266 | PO_6541031620501959611012225 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_9_16"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9539778468615559443307669607551203459448437078075238571365271419095848091213308288430954920534172744652652427372948472295902844860762193320123044166861627 | CO_9539778468615559443307669 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
6.161273002624512,
0,
0
],
[
2.030073881149292,
4.571047782897949,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
3.069814920425415,
3.8763270378112793,
5.038218975067139
],
[
1.5763520002365112,
2.418894052505493,
3.473068952560425
],
[
5.740115165710449,
0.5767250061035156,
3.3599259853363037
],
[
2.920295000076294,
2.733546018600464,
7.883975982666016
],
[
6.0300822257995605,
0.19401900470256805,
7.002387046813965
],
[
1.8303489685058594,
4.104755878448486,
1.485653042793274
],
[
5.457107067108154,
3.6952309608459473,
4.250743865966797
],
[
4.241979122161865,
0.7855619788169861,
0.4071030020713806
],
[
6.902308940887451,
2.4434080123901367,
5.569732189178467
],
[
5.872823238372803,
2.1119658946990967,
1.4197410345077515
],
[
1.4970020055770874,
1.1701380014419556,
0.39988499879837036
],
[
5.783627986907959,
3.36769700050354,
7.631562232971191
],
[
2.431941032409668,
0.8201509714126587,
6.3010149002075195
],
[
4.522019863128662,
1.695497989654541,
5.690940856933594
],
[
4.271018028259277,
4.321253776550293,
2.144223928451538
],
[
3.3839430809020996,
2.253216028213501,
2.475101947784424
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8474455297004711672836128514779452060921934643505487907100999354028066800576019296820104892476369706736395966377815710669737262813480007600304310960139909 | 1 | VASP | DFT-PBE | null | [
[
-0.1318894326686859,
-0.21415601670742035,
-0.20094987750053406
],
[
-1.681283712387085,
0.15982523560523987,
-0.08296070247888565
],
[
0.0678720474243164,
0.28443998098373413,
1.4698244333267212
],
[
0.8777304291725159,
0.8211572766304016,
-0.3989913761615753
],
[
0.19400472939014435,
0.21345752477645874,
-0.16067515313625336
],
[
-0.0606132410466671,
-0.6240769624710083,
-0.9685859084129333
],
[
-0.48712360858917236,
0.27941080927848816,
0.10379520803689957
],
[
-1.037297248840332,
0.7628366351127625,
-0.06744139641523361
],
[
0.3749222159385681,
-0.5578624606132507,
1.0612767934799194
],
[
0.06457848101854324,
0.42228826880455017,
0.9485397934913635
],
[
0.021699290722608566,
-0.6811365485191345,
0.305098295211792
],
[
-0.07674816250801086,
-0.5605311989784241,
-0.8370450735092163
],
[
0.1675594300031662,
-0.38065773248672485,
0.0031387500930577517
],
[
0.08439122885465622,
0.4278101623058319,
-0.04045524075627327
],
[
0.2666916251182556,
0.18125009536743164,
-0.22995533049106598
],
[
1.3567308187484741,
-0.5341435670852661,
-0.9044622778892517
]
]
| null | [
[
-32.072364807128906,
-1.4793020486831665,
-2.2770049571990967
],
[
-1.4793020486831665,
-33.56692886352539,
0.2060600072145462
],
[
-2.2770049571990967,
0.2060600072145462,
-34.241092681884766
]
]
| true | null | null | -95.531723 | null | 0.946348 | 1.715832 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:28:52 | 1383923195609991601519758853957052793624577693066496689053503256055028166186416965719569898248059723853338857035081997384791784994726284538282538546080205 | PO_1383923195609991601519758 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter1_0_mp-54_elastic_B222_dist03_2_1800_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 8185535885645537555527330660205790602492873777251274746959585513157633193322229075115080054321891546918407727403205077724295717653063083204077723580256870 | CO_8185535885645537555527330 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
0,
0,
5.688605785369873
]
]
| [
[
1.4913510084152222,
-0.8534039855003357,
0.5067179799079895
],
[
1.0163049697875977,
-0.617251992225647,
4.577220916748047
],
[
1.9981549978256226,
1.6882139444351196,
0.5101940035820007
],
[
2.9119880199432373,
1.2136199474334717,
4.746920108795166
],
[
2.4589009284973145,
-3.1234750747680664,
0.6388159990310669
],
[
2.4236979484558105,
-2.687577962875366,
4.647242069244385
],
[
3.8644609451293945,
-0.3765769898891449,
0.7190030217170715
],
[
3.5532219409942627,
-0.9656389951705933,
4.805089950561523
],
[
1.3381890058517456,
0.9594100117683411,
3.556900978088379
],
[
1.2397899627685547,
0.46242499351501465,
1.909487009048462
],
[
2.317056894302368,
2.6569929122924805,
3.5089380741119385
],
[
2.6378610134124756,
3.045382022857666,
1.8458679914474487
],
[
2.306432008743286,
-1.2781250476837158,
3.321834087371826
],
[
2.7730560302734375,
-1.5987659692764282,
1.7187579870224
],
[
4.086458206176758,
0.3396199941635132,
3.3449599742889404
],
[
3.3808999061584473,
1.1351540088653564,
1.9003000259399414
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 697696806740200705240555097124060033235302480347565918873869029001459936290353100782842255686593607752634983597581497992799910914327981074958441409522029 | 1 | VASP | DFT-PBE | null | [
[
3.0723280906677246,
-1.613792061805725,
-1.0209890604019165
],
[
-3.848421812057495,
1.9014636278152466,
0.7526514530181885
],
[
-2.64079213142395,
1.8147557973861694,
-1.8712571859359741
],
[
2.535374879837036,
-2.480503797531128,
1.213866114616394
],
[
-0.6189009547233582,
-1.3435698747634888,
0.5234994292259216
],
[
-1.1058261394500732,
1.455567479133606,
-0.7943251132965088
],
[
-0.9968348741531372,
1.7768710851669312,
0.585186243057251
],
[
-1.378121256828308,
-0.9615803360939026,
0.25607213377952576
],
[
0.6391153931617737,
1.178271770477295,
0.9072800874710083
],
[
1.7986047267913818,
-0.9780681133270264,
-0.00013297999976202846
],
[
-0.1108105331659317,
-2.2473061084747314,
0.5944954752922058
],
[
0.7833839058876038,
1.2699229717254639,
-0.48171672224998474
],
[
-2.633661985397339,
2.712508201599121,
-1.1491553783416748
],
[
3.661062002182007,
-2.2842624187469482,
1.0416641235351562
],
[
3.0592715740203857,
-2.493368625640869,
-1.7487943172454834
],
[
-2.215764284133911,
2.292675018310547,
1.1928393840789795
]
]
| null | [
[
143.75592041015625,
2.3373210430145264,
-0.6290050148963928
],
[
2.3373210430145264,
152.63636779785156,
2.265036106109619
],
[
-0.6290050148963928,
2.265036106109619,
241.97891235351562
]
]
| true | null | null | -62.431698 | null | 2.905608 | 4.439177 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:30:21 | 6599982636704632827370356040218227642464684866944259015596818778320097318601277612949979247049563879993461827146672307150073787669463942770559392326930783 | PO_6599982636704632827370356 | {"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"} | MD_1054558368679942546114670 | null | [
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_5_5"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 6914456122955510166480288109181741670083432390995962089203227535030406156416626331278622566982123690497923397871223069100673038694562387554782269510434657 | CO_6914456122955510166480288 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
7.0421037673950195,
0,
0
],
[
0,
7.0421037673950195,
-2.11263108253479
],
[
0,
0,
7.0421037673950195
]
]
| [
[
0.03383399918675423,
0.1589609980583191,
6.907548904418945
],
[
7.014537811279297,
0.13026699423789978,
3.391624927520752
],
[
0.017125999554991722,
3.5601489543914795,
0.053560998290777206
],
[
7.016537189483643,
3.5851480960845947,
3.5132570266723633
],
[
3.5274899005889893,
0.0783659964799881,
6.946258068084717
],
[
3.5351319313049316,
0.16091999411582947,
3.4074079990386963
],
[
3.5141069889068604,
3.586182117462158,
0.026599999517202377
],
[
3.534137010574341,
3.5427770614624023,
3.530133008956909
],
[
0.02194800041615963,
1.7288579940795898,
1.7380280494689941
],
[
0.006345999892801046,
1.6437180042266846,
5.26361608505249
],
[
0.022957000881433487,
5.11818790435791,
1.8382960557937622
],
[
6.974414825439453,
5.145849227905273,
5.434475898742676
],
[
3.562891960144043,
1.6861120462417603,
1.7723360061645508
],
[
3.5383999347686768,
1.7352780103683472,
5.248664855957031
],
[
3.4841630458831787,
5.1207170486450195,
1.8864660263061523
],
[
3.5367729663848877,
5.149298191070557,
5.366748809814453
],
[
1.7537750005722046,
0.11914999783039093,
1.6969820261001587
],
[
1.752701997756958,
0.12559199333190918,
5.187551021575928
],
[
1.7559269666671753,
3.5487940311431885,
1.8045949935913086
],
[
1.7606350183486938,
3.5643529891967773,
5.297696113586426
],
[
5.280847072601318,
0.15735100209712982,
1.6152280569076538
],
[
5.2881340980529785,
0.15981599688529968,
5.164164066314697
],
[
5.282164096832275,
3.5634078979492188,
1.7347689867019653
],
[
5.297299861907959,
3.566771984100342,
5.301578998565674
],
[
1.7667670249938965,
1.7096450328826904,
-0.025405000895261765
],
[
1.743237018585205,
1.8031229972839355,
3.4996399879455566
],
[
1.745864987373352,
5.137870788574219,
0.08552099764347076
],
[
1.743338942527771,
5.203453063964844,
3.6262969970703125
],
[
5.2624101638793945,
1.7063380479812622,
-0.011979999952018261
],
[
5.269628047943115,
1.7021490335464478,
3.4939310550689697
],
[
5.268999099731445,
5.1684980392456055,
0.1325709968805313
],
[
5.3190388679504395,
5.138145923614502,
3.6612939834594727
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7695600780375807055898663259611059046365703251421288771076156822090113678678531862862855544148142675587983050714875149840109415314798354340421144307462795 | 1 | VASP | DFT-PBE | null | [
[
-0.19782507419586182,
-0.26847711205482483,
0.5199853181838989
],
[
0.2517806589603424,
0.3020235598087311,
-0.04826673865318298
],
[
-0.15141592919826508,
-1.2585210800170898,
0.036943309009075165
],
[
0.2933464050292969,
-1.21659255027771,
0.7944506406784058
],
[
-0.20142444968223572,
1.6280207633972168,
-0.6110286712646484
],
[
-0.2695111632347107,
-0.27440357208251953,
0.3183055818080902
],
[
0.009530209936201572,
-1.1691609621047974,
0.32013648748397827
],
[
-0.018802780658006668,
-0.7644506692886353,
0.5848877429962158
],
[
-0.17158889770507812,
0.9416376948356628,
-0.4479122459888458
],
[
-0.026955200359225273,
1.973020315170288,
-0.819385290145874
],
[
-0.14164873957633972,
-0.010698020458221436,
0.20352597534656525
],
[
0.4863215386867523,
-0.08790905028581619,
-0.06712538748979568
],
[
-0.5846368670463562,
1.4212729930877686,
-0.992203950881958
],
[
-0.25196927785873413,
0.7982637286186218,
-0.1162194311618805
],
[
0.20106381177902222,
0.18638893961906433,
-0.022106489166617393
],
[
-0.06286661326885223,
-1.4118589162826538,
0.4238086938858032
],
[
0.10208652913570404,
0.9981849193572998,
-0.42154520750045776
],
[
0.43694180250167847,
1.407212734222412,
-0.9483828544616699
],
[
0.12692944705486298,
-0.9051133990287781,
0.18573608994483948
],
[
-0.20142386853694916,
-0.821104109287262,
0.2504061758518219
],
[
0.3448581099510193,
0.006401489954441786,
0.1500227153301239
],
[
-0.29170894622802734,
-0.25245293974876404,
0.1017490029335022
],
[
-0.10196071118116379,
-1.0844696760177612,
0.8713616728782654
],
[
-0.22168491780757904,
-1.3570940494537354,
0.6752781867980957
],
[
0.2984965741634369,
1.002583384513855,
-0.2045486867427826
],
[
0.08764927834272385,
0.20221413671970367,
-0.141229048371315
],
[
0.22419843077659607,
-0.6878778338432312,
0.3542613089084625
],
[
-0.02284041978418827,
-1.7046741247177124,
0.6549873352050781
],
[
0.1255306899547577,
1.2765599489212036,
-0.7065441012382507
],
[
0.3088186979293823,
1.3725194931030273,
-0.5011698007583618
],
[
-0.028044410049915314,
-0.33764466643333435,
0.03263593092560768
],
[
-0.3513983488082886,
0.09528764337301254,
-0.43132883310317993
]
]
| null | [
[
10.210530281066895,
0.6861429810523987,
0.03462199866771698
],
[
0.6861429810523987,
38.822689056396484,
-29.215457916259766
],
[
0.03462199866771698,
-29.215457916259766,
15.932825088500977
]
]
| true | null | null | -217.040619 | null | 1.022922 | 2.136569 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:03:11 | 6854159640603899901036900747457898440606214951268392650844979913507680656655793697981522629162895765327847597997525469052325550992006333109713935888075192 | PO_6854159640603899901036900 | {"materials-project-id": "mp-102", "temperature": 450, "hash": "6994839348631346930393042094693688692549553627803281710715487573270368729486464678664528701387102436622839222842327879752178038037431822010169768856879444", "id": "MD_6994839348631346930393042"} | MD_6994839348631346930393042 | null | [
"Co_iter_all_Co_iter0_450_3_mp-102_elastic_B222_dist03_9_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 4521387910346031110510274326799446296035735137641351882296773587414143165962111113294726725143953441360029237867596947429240287652462718359986192745863547 | CO_4521387910346031110510274 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-5.600715160369873,
0
],
[
2.4873640537261963,
5.600715160369873,
0
],
[
0,
0,
8.126580238342285
]
]
| [
[
1.327309012413025,
-0.7766069769859314,
1.1034129858016968
],
[
1.2340259552001953,
-0.9239540100097656,
4.933228015899658
],
[
2.3300540447235107,
1.840710997581482,
1.0669670104980469
],
[
2.5008320808410645,
1.6168709993362427,
5.098027229309082
],
[
2.4481139183044434,
-3.406636953353882,
0.8987690210342407
],
[
2.636910915374756,
-3.359457015991211,
4.896298885345459
],
[
3.876749038696289,
-0.727849006652832,
0.8846049904823303
],
[
3.931757926940918,
-0.7579389810562134,
5.168683052062988
],
[
1.195639967918396,
0.7249240279197693,
3.1082210540771484
],
[
0.7930189967155457,
0.40598899126052856,
6.955202102661133
],
[
2.408543109893799,
3.2733590602874756,
3.245479106903076
],
[
2.767486095428467,
3.5849900245666504,
7.112154960632324
],
[
2.5842199325561523,
-1.6599739789962769,
2.992297887802124
],
[
2.6315970420837402,
-1.6845519542694092,
7.210240840911865
],
[
3.607322931289673,
0.7237849831581116,
3.0998799800872803
],
[
3.524243116378784,
1.1263400316238403,
7.2392048835754395
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1461779951658720727208282429006627528364492120290846278700793815898771344222050006082203965318614890503060985492830283580536163427633766011580856160149101 | 1 | VASP | DFT-PBE | null | [
[
0.030667399987578392,
-0.014240959659218788,
-0.2792232632637024
],
[
0.8241997957229614,
-0.2277030646800995,
0.21501509845256805
],
[
0.0502161905169487,
-0.26347804069519043,
0.16781942546367645
],
[
0.03330045938491821,
-0.18723246455192566,
0.20516501367092133
],
[
-0.14849895238876343,
0.1193670779466629,
0.14932966232299805
],
[
-0.35858237743377686,
0.07912010699510574,
0.059862058609724045
],
[
0.14185360074043274,
0.02211531065404415,
0.1347937434911728
],
[
-0.618766188621521,
-0.006131830159574747,
0.23043681681156158
],
[
-0.36313536763191223,
0.14596007764339447,
-0.19479435682296753
],
[
0.32870087027549744,
0.15061408281326294,
0.3176451027393341
],
[
0.1472647339105606,
0.025992460548877716,
-0.12409116327762604
],
[
-0.33780792355537415,
-0.3101620674133301,
0.08560097217559814
],
[
-0.03056189976632595,
0.19603048264980316,
0.02573636919260025
],
[
0.05079500004649162,
0.22788773477077484,
-0.29158979654312134
],
[
0.3681228756904602,
0.16771182417869568,
-0.2806214988231659
],
[
-0.11778271943330765,
-0.12551440298557281,
-0.4212322235107422
]
]
| null | [
[
-25.271434783935547,
-1.6543630361557007,
0.15377399325370789
],
[
-1.6543630361557007,
-40.11415481567383,
0.6831600069999695
],
[
0.15377399325370789,
0.6831600069999695,
-28.779340744018555
]
]
| true | null | null | -104.130783 | null | 0.395671 | 0.881695 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:26:48 | 2014277742946691493942306469887873956840924987650050838486644044546512797273781617408283859476693633035333313379913675011456725540462507809626098085802331 | PO_2014277742946691493942306 | {"materials-project-id": "mp-1271679", "temperature": 450, "hash": "10545583686799425461146704028708801628743961659127069243908453252565129026548495883744337524455116150091183479508508262100590800318078001544150544603916178", "id": "MD_1054558368679942546114670"} | MD_1054558368679942546114670 | null | [
"Co_iter_all_Co_iter0_450_2_mp-1271679_elastic_B222_dist03_2_15"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10828319212607700816540604374341293850593203476674133106141773045440356493583556385575170495002168051826881750105457871184514113496222368057420668255297156 | CO_1082831921260770081654060 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
4.659557819366455,
0,
0
],
[
1.3084139823913574,
3.237485885620117,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
4.979154109954834,
0.8275399804115295,
2.7187509536743164
],
[
4.643519878387451,
0.4315600097179413,
12.920553207397461
],
[
3.6197900772094727,
1.6627789735794067,
4.146437168121338
],
[
3.215070962905884,
0.716759979724884,
11.386795997619629
],
[
1.7720849514007568,
0.4675160050392151,
4.119898796081543
],
[
4.025582790374756,
2.584261894226074,
12.921976089477539
],
[
5.032464027404785,
1.168511986732483,
5.5991082191467285
],
[
5.249691009521484,
1.8051379919052124,
11.390854835510254
],
[
1.7978999614715576,
0.7976869940757751,
6.8851118087768555
],
[
1.9613460302352905,
1.4859410524368286,
12.91206169128418
],
[
3.0747079849243164,
0.07916299998760223,
5.5175042152404785
],
[
5.388696193695068,
2.0681509971618652,
14.433140754699707
],
[
3.538106918334961,
1.9108810424804688,
6.783067226409912
],
[
3.3136041164398193,
0.9873719811439514,
14.39151382446289
],
[
1.3661270141601562,
2.5804319381713867,
4.472268104553223
],
[
2.656856060028076,
3.1441750526428223,
14.39405345916748
],
[
4.768486022949219,
0.5178940296173096,
15.935297966003418
],
[
1.218250036239624,
2.779541015625,
6.880842208862305
],
[
4.024257183074951,
2.6517601013183594,
15.84436321258545
],
[
2.457242965698242,
2.563260078430176,
8.494277954101562
],
[
2.1035330295562744,
1.5452970266342163,
15.933097839355469
],
[
3.165462017059326,
0.34378498792648315,
8.323568344116211
],
[
5.42627477645874,
2.199700117111206,
1.1126010417938232
],
[
5.048853874206543,
1.4217840433120728,
8.324020385742188
],
[
4.4865288734436035,
2.982774019241333,
2.769692897796631
],
[
3.8990941047668457,
2.179197072982788,
9.902960777282715
],
[
1.5825870037078857,
0.026335999369621277,
1.319169044494629
],
[
2.5904500484466553,
2.8726730346679688,
11.410649299621582
],
[
2.132158041000366,
1.9308559894561768,
2.651719093322754
],
[
1.8178960084915161,
1.0648740530014038,
9.83127212524414
],
[
3.4865779876708984,
1.1915730237960815,
1.2587820291519165
],
[
4.502373218536377,
0.03560499846935272,
9.936436653137207
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5936870382253746901248181875944671073840448122697290547900091897298216531129602210634936132080054235749381863299421222268267037399133519885799588069644816 | 1 | VASP | DFT-PBE | null | [
[
-1.7344437837600708,
0.5272718667984009,
1.3634432554244995
],
[
0.3427857458591461,
-0.9596142172813416,
-0.5725175142288208
],
[
-0.5768505334854126,
-1.0042897462844849,
1.3991827964782715
],
[
0.06670492142438889,
0.7477900981903076,
0.07895801961421967
],
[
-1.2267577648162842,
0.7477110624313354,
0.5465839505195618
],
[
-0.8876187801361084,
-1.0561631917953491,
0.34382933378219604
],
[
0.04702451080083847,
-0.5826132297515869,
-1.1056536436080933
],
[
0.20483042299747467,
-0.3921809792518616,
0.44780653715133667
],
[
-0.5774281620979309,
-1.4928970336914062,
1.0148718357086182
],
[
0.6979132890701294,
-0.44402796030044556,
-0.23005247116088867
],
[
0.68748939037323,
0.47199177742004395,
-0.34392523765563965
],
[
-0.5626553297042847,
0.07586420327425003,
0.08290889114141464
],
[
-0.6394472122192383,
0.2091556042432785,
0.03626428171992302
],
[
1.5382734537124634,
-0.13291682302951813,
0.4165107309818268
],
[
0.26932647824287415,
0.023514140397310257,
-0.23671448230743408
],
[
-0.04460417106747627,
-0.14667253196239471,
-0.414645254611969
],
[
-0.108425073325634,
-0.16800439357757568,
-0.40735647082328796
],
[
0.27569708228111267,
1.659703254699707,
-1.3724865913391113
],
[
0.05419334024190903,
0.2491292655467987,
0.35645970702171326
],
[
0.6308066844940186,
0.13438564538955688,
-0.8687214255332947
],
[
0.1571579873561859,
0.5060312151908875,
-0.5015448927879333
],
[
0.5490115880966187,
-0.2102978229522705,
0.16214117407798767
],
[
-0.08358637988567352,
0.38221850991249084,
0.3243767321109772
],
[
-0.44571736454963684,
0.3623250424861908,
-0.628312349319458
],
[
-0.3251141309738159,
-0.43402034044265747,
1.5181025266647339
],
[
-0.7496731877326965,
0.009066550061106682,
-0.06267908215522766
],
[
0.26726487278938293,
1.713691234588623,
-1.6716961860656738
],
[
-0.3569241464138031,
0.2053597867488861,
-0.10157769918441772
],
[
0.8887336850166321,
-0.6543624401092529,
0.8536714315414429
],
[
0.5586603283882141,
-0.017791710793972015,
0.2592141032218933
],
[
0.6539891958236694,
-0.5715693235397339,
-0.028985369950532913
],
[
0.42982086539268494,
0.2424251139163971,
-0.6578095555305481
]
]
| null | [
[
276.29278564453125,
-25.436126708984375,
-15.89572811126709
],
[
-25.436126708984375,
214.08961486816406,
-29.48941421508789
],
[
-15.89572811126709,
-29.48941421508789,
294.7124328613281
]
]
| true | null | null | -172.901672 | null | 1.05925 | 2.408887 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:21:45 | 4396179965941523255099614051558963855967892875203044730838817388160563670683645756977091432201350720549611240180594716900023662434755067803830249026694010 | PO_4396179965941523255099614 | {"materials-project-id": "mp-1183710", "temperature": 450, "hash": "5400386851347773166444329997039226683110721985811158060670413099352883066069744123126778715490959477376733185010933409577484784128500185815897499346424187", "id": "MD_5400386851347773166444329"} | MD_5400386851347773166444329 | null | [
"Co_iter_all_Co_iter1_1_mp-1183710_elastic_B222_dist03_1_450_0"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 7868823560980568239528605331063691164280223444014774050932119844340111035418519189699475221566744675001573245004895553926148299065304685458204249944201594 | CO_7868823560980568239528605 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.00003300000025774352,
0.0067610000260174274,
8.122947692871094
],
[
0.009138000197708607,
1.4859060049057007,
2.035633087158203
],
[
2.4971420764923096,
0.011876000091433525,
0.0060339998453855515
],
[
2.505312919616699,
1.4542039632797241,
2.039592981338501
],
[
-1.2507100105285645,
2.1667749881744385,
8.13687801361084
],
[
-1.2086199522018433,
3.605496883392334,
2.0313620567321777
],
[
1.256458044052124,
2.1755990982055664,
0.00133200001437217
],
[
1.2052359580993652,
3.5911779403686523,
2.039738893508911
],
[
2.498708963394165,
4.340590953826904,
4.080264091491699
],
[
-0.006883000023663044,
1.4279600381851196,
6.1060919761657715
],
[
-0.0024220000486820936,
4.338521957397461,
4.074832916259766
],
[
2.5155279636383057,
1.4533339738845825,
6.103930950164795
],
[
-1.2490350008010864,
2.1649019718170166,
4.064527988433838
],
[
-1.2485029697418213,
3.6159579753875732,
6.104481220245361
],
[
1.2605170011520386,
2.1667098999023438,
4.068318843841553
],
[
1.2463879585266113,
3.6337409019470215,
6.113912105560303
],
[
2.5072109699249268,
4.3372578620910645,
2.0168230533599854
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5506850483453624020322999689698806153842808374816023018880257026804877140355784163376243808074640997794761373841099771937201923733051862282730984742223595 | 1 | VASP | DFT-PBE | null | [
[
-0.03867214173078537,
-0.05566265061497688,
-6.326714038848877
],
[
-0.003818369936197996,
22.65586280822754,
0.2590618133544922
],
[
0.06911575049161911,
-0.06133022904396057,
-0.17451001703739166
],
[
0.0751623809337616,
-0.035373009741306305,
-0.016748299822211266
],
[
-0.004141060169786215,
0.06697472929954529,
-0.09950526058673859
],
[
19.56153106689453,
-11.24959945678711,
0.24742871522903442
],
[
-0.02559356950223446,
0.031384628266096115,
-0.1724732667207718
],
[
-19.001811981201172,
-10.885619163513184,
0.28031817078590393
],
[
0.026268070563673973,
-0.04386327043175697,
5.856163024902344
],
[
0.13084547221660614,
0.24056623876094818,
-0.035313479602336884
],
[
-0.008833049796521664,
0.021293139085173607,
0.10866618901491165
],
[
-0.12082473933696747,
0.011319530196487904,
0.009741200134158134
],
[
-0.003717619925737381,
0.048017099499702454,
0.15502053499221802
],
[
0.006224489770829678,
-0.021648520603775978,
-0.0058453199453651905
],
[
-0.051022719591856,
0.014996529556810856,
0.21488937735557556
],
[
-0.019443320110440254,
-0.2067936360836029,
-0.05299773067235947
],
[
-0.59145188331604,
-0.5306132435798645,
-0.24774694442749023
]
]
| null | [
[
52.400447845458984,
0.08770100027322769,
-0.22076599299907684
],
[
0.08770100027322769,
52.117210388183594,
-0.06560199707746506
],
[
-0.22076599299907684,
-0.06560199707746506,
17.89520835876465
]
]
| true | null | null | -98.84507 | null | 4.814737 | 22.657344 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:27:53 | 11273971047776802227562110316895424183063581897034494626905111067409767076678734791025012779174695703347445642877899994533818817815140081886687541232418060 | PO_1127397104777680222756211 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_interTdB_19"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10674130076849897210301850229221528406100474184401460491729322473973307218897738716451852782615071036898574792036842750770292153061234905625446864079430841 | CO_1067413007684989721030185 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
1.7505489587783813,
-4.331483840942383,
0
],
[
1.7505489587783813,
4.331483840942383,
0
],
[
0,
0,
8.066661834716797
]
]
| [
[
1.4096800088882446,
-0.7159249782562256,
3.0249109268188477
],
[
1.4097930192947388,
-0.7160919904708862,
7.058320999145508
],
[
2.5006699562072754,
1.4304399490356445,
3.025078058242798
],
[
2.500782012939453,
1.4303499460220337,
7.05839204788208
],
[
0.750245988368988,
1.4720959663391113,
3.0249528884887695
],
[
0.7503269910812378,
1.4722779989242554,
7.058259963989258
],
[
1.8413840532302856,
3.615530014038086,
3.025010108947754
],
[
1.8411990404129028,
3.615389108657837,
7.058390140533447
],
[
1.4094749689102173,
0.7159870266914368,
1.0083039999008179
],
[
1.4094949960708618,
0.7156969904899597,
5.041665077209473
],
[
0.7502210140228271,
-1.4722319841384888,
1.0083969831466675
],
[
0.750353991985321,
-1.4720840454101562,
5.0416412353515625
],
[
2.5008339881896973,
-1.430361032485962,
1.0082379579544067
],
[
2.5008790493011475,
-1.4303150177001953,
5.0416460037231445
],
[
1.8415199518203735,
-3.6155409812927246,
1.0082930326461792
],
[
1.8413059711456299,
-3.6152141094207764,
5.041794776916504
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1171467295119745181213841481097760975241308884837233109979145235477356856924910605799414425419191706198507929215807529061594104783373393568504358947614231 | 1 | VASP | DFT-PBE | null | [
[
24.415109634399414,
1.3485729694366455,
-0.0014383300440385938
],
[
24.409589767456055,
1.352681040763855,
-0.0011978000402450562
],
[
0.00859931018203497,
-1.9662108421325684,
0.00047887000255286694
],
[
0.005586070008575916,
-1.9681012630462646,
0.0013757300330325961
],
[
-0.007803170010447502,
4.896060466766357,
0.0010436800075694919
],
[
-0.004812890198081732,
4.890152931213379,
-0.0007246499881148338
],
[
-24.414411544799805,
1.3501049280166626,
0.0022942000068724155
],
[
-24.408899307250977,
1.3542842864990234,
0.0006829400081187487
],
[
24.41543960571289,
-1.350634217262268,
-0.0002392799942754209
],
[
24.41389274597168,
-1.3556687831878662,
-0.0031488100066781044
],
[
0.004640019964426756,
-4.896175384521484,
-0.00011539999832166359
],
[
-0.0031030098907649517,
-4.896337032318115,
0.0008361799991689622
],
[
-0.004494110122323036,
1.9686013460159302,
0.0005885899881832302
],
[
0.004002740141004324,
1.9658280611038208,
-0.0013085900573059916
],
[
-24.41497802734375,
-1.3504763841629028,
-0.00005788999987998977
],
[
-24.413434982299805,
-1.3426631689071655,
0.0009312800248153508
]
]
| null | [
[
321.45880126953125,
-0.010773000307381153,
-0.007602000143378973
],
[
-0.010773000307381153,
103.62733459472656,
0.0010460000485181808
],
[
-0.007602000143378973,
0.0010460000485181808,
93.03160095214844
]
]
| true | null | null | -38.835297 | null | 13.940746 | 24.452769 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:44 | 12621032379623894306653779651505258431818974513702558681381226018526682162858246429504760293747611039955030209527946591440214680340876817192386579047368952 | PO_1262103237962389430665377 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_elastic_B222_dist03_1_11"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 10864421115692225762810501323031421420023555707730236370961366265228613262064460938902618505363731419626998220539535408036984330783926625662581314818286581 | CO_1086442111569222576281050 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.180507183074951,
0,
0
],
[
-2.5902531147003174,
4.4864501953125,
0
],
[
0,
0,
8.408946990966797
]
]
| [
[
3.2220280170440674,
2.466732978820801,
4.773283004760742
],
[
3.2305989265441895,
0.04048300161957741,
2.2137129306793213
],
[
3.5103039741516113,
0.4365749955177307,
6.348196029663086
],
[
0.5232419967651367,
0.6769319772720337,
2.23173189163208
],
[
1.6242480278015137,
2.518733024597168,
2.8427200317382812
],
[
-1.6800299882888794,
3.2675209045410156,
0.6945269703865051
],
[
4.334609031677246,
0.5551239848136902,
3.96648907661438
],
[
0.652417004108429,
3.1936450004577637,
4.942256927490234
],
[
0.35749098658561707,
1.384956955909729,
5.57208776473999
],
[
1.792356014251709,
2.373660087585449,
6.877065181732178
],
[
-1.0324219465255737,
2.4685099124908447,
7.222305774688721
],
[
1.8858380317687988,
0.3033350110054016,
4.0601959228515625
],
[
-1.3555220365524292,
4.258434772491455,
6.466448783874512
],
[
-0.22105899453163147,
0.500220000743866,
8.06826114654541
],
[
-0.6680269837379456,
2.6426849365234375,
2.655179977416992
],
[
2.6168770790100098,
1.0683790445327759,
0.25707799196243286
],
[
0.752435028553009,
2.9779529571533203,
0.37460601329803467
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 143830251605491469782146427126861672830789522844999699605440785073358801449544080816248272980121313653568481243880197069457148589385295492016548968933918 | 1 | VASP | DFT-PBE | null | [
[
-0.19711603224277496,
0.5428663492202759,
0.08623580634593964
],
[
-0.6603017449378967,
0.9613120555877686,
-1.9567605257034302
],
[
-1.1160690784454346,
-0.21282494068145752,
-0.04220357909798622
],
[
0.5061814785003662,
-1.1644138097763062,
-2.036371946334839
],
[
2.348353147506714,
0.2851267457008362,
-0.4667661786079407
],
[
-0.8054229021072388,
0.388537734746933,
1.3709537982940674
],
[
0.3676023781299591,
-0.5609903335571289,
0.8345178365707397
],
[
0.3095284700393677,
2.4631705284118652,
-2.155036449432373
],
[
-2.053354024887085,
-1.723318099975586,
0.32248008251190186
],
[
0.9787742495536804,
0.9161379337310791,
0.44888991117477417
],
[
1.6067240238189697,
-2.4309277534484863,
-0.05396942049264908
],
[
-0.8770875930786133,
0.3793821632862091,
0.8806829452514648
],
[
1.0524568557739258,
0.6303290724754333,
-0.3187340497970581
],
[
0.6217756867408752,
0.05783417820930481,
1.7090998888015747
],
[
-1.2964398860931396,
0.06465896219015121,
0.39528417587280273
],
[
-0.8897653818130493,
-0.5008916258811951,
0.10064692050218582
],
[
0.10301051288843155,
-0.09531915932893753,
0.8811896443367004
]
]
| null | [
[
2.720952033996582,
-3.8666229248046875,
5.5590620040893555
],
[
-3.8666229248046875,
18.927661895751953,
-2.4300620555877686
],
[
5.5590620040893555,
-2.4300620555877686,
14.410483360290527
]
]
| true | null | null | -111.187355 | null | 1.73499 | 3.28743 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:11:24 | 1434770412340475746611177834985775105078909845350578573050749990571231007484622372802172917718609128663668881608915839638194367482026946916837949958346199 | PO_1434770412340475746611177 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter2_0_mp-54_interstitials_HCP2_db_1800_1"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 11635920600686746192974754764612954663224859043345656961437623223601893047779593044699474377138812735277986579344857741640730406537811865518218123711756804 | CO_1163592060068674619297475 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.4873640537261963,
-4.308241844177246,
0
],
[
2.4873640537261963,
4.308241844177246,
0
],
[
-2.437973976135254,
0,
8.126580238342285
]
]
| [
[
1.050534963607788,
-0.46714600920677185,
0.8300920128822327
],
[
1.5376060009002686,
-0.9100160002708435,
5.1840500831604
],
[
2.150197982788086,
1.6487209796905518,
1.1235049962997437
],
[
2.648308038711548,
1.2357909679412842,
4.971495151519775
],
[
2.0460240840911865,
-2.5468690395355225,
0.8040090203285217
],
[
0.16712500154972076,
1.515707015991211,
4.968986988067627
],
[
3.635462999343872,
-0.5967350006103516,
0.9710630178451538
],
[
1.4755419492721558,
3.312285900115967,
5.153168201446533
],
[
1.0438439846038818,
0.4901700019836426,
3.1733078956604004
],
[
1.432858943939209,
0.8516700267791748,
7.029980182647705
],
[
-0.11177899688482285,
-1.4767969846725464,
3.229391098022461
],
[
0.2518340051174164,
-1.4366519451141357,
7.154568195343018
],
[
2.4851489067077637,
-1.65025794506073,
3.122328996658325
],
[
-0.05108800157904625,
3.0833239555358887,
7.235448837280273
],
[
3.6356940269470215,
0.6436160206794739,
2.994196891784668
],
[
-1.011036992073059,
0.6114320158958435,
7.06708288192749
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12014033880456515272817084404932117166087175335219594585909634187563875142612346426517126539994515084587731624673505756884673579422044222482161350454382820 | 1 | VASP | DFT-PBE | null | [
[
0.4311734735965729,
-0.01626536063849926,
2.445004463195801
],
[
-1.7225069999694824,
1.4847115278244019,
-1.0141233205795288
],
[
0.34507930278778076,
-0.7887353301048279,
0.0904984325170517
],
[
0.2582848370075226,
-0.12778240442276,
0.9195803999900818
],
[
0.7630338072776794,
-1.1561279296875,
2.2181384563446045
],
[
-0.2780221998691559,
-2.896054267883301,
1.8924684524536133
],
[
-0.8141412734985352,
0.881039023399353,
1.035696268081665
],
[
-0.2889007031917572,
1.9196614027023315,
0.9891301393508911
],
[
1.3244397640228271,
0.17057329416275024,
-1.1172434091567993
],
[
-1.1797183752059937,
-0.19963710010051727,
-0.669452428817749
],
[
0.9711025953292847,
-0.6712064146995544,
-1.7288758754730225
],
[
-1.1925444602966309,
0.33412444591522217,
-1.344971776008606
],
[
-0.43228384852409363,
1.558276653289795,
-1.99298095703125
],
[
1.9755973815917969,
-2.061601161956787,
-0.7859106659889221
],
[
-0.1670243889093399,
0.03144253045320511,
-0.1249740868806839
],
[
0.00641372986137867,
1.5375523567199707,
-0.8119189739227295
]
]
| null | [
[
6.825928211212158,
0.5741360187530518,
-0.9740830063819885
],
[
0.5741360187530518,
9.544537544250488,
1.544685959815979
],
[
-0.9740830063819885,
1.544685959815979,
12.025444030761719
]
]
| true | null | null | -109.207253 | null | 1.947705 | 3.470715 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:16:50 | 11059724755181086099544917942640513418042587180257536019948357156183492534559691596329940322132934725502629904686335924206305797537949202855214446947410984 | PO_1105972475518108609954491 | {"materials-project-id": "mp-1271679", "temperature": 1800, "hash": "10611994786288410317168024700475688741053424135807729829767133531464685527628805614930038032780390613958794113382799277545283350294223233609471438368371463", "id": "MD_1061199478628841031716802"} | MD_1061199478628841031716802 | null | [
"Co_iter_all_Co_iter0_1800_2_mp-1271679_elastic_B222_dist03_11_16"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 5793306722776146929909053320419331025910985743028325936403207118372102029526770138586141174808413898102331474396460121017066537884841970129623129325623591 | CO_5793306722776146929909053 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.180507183074951,
0,
0
],
[
-2.5902531147003174,
4.4864501953125,
0
],
[
0,
0,
8.408946990966797
]
]
| [
[
3.2203879356384277,
2.488308906555176,
4.761594772338867
],
[
3.2492289543151855,
0.035606998950242996,
2.2004990577697754
],
[
3.4758169651031494,
0.4708000123500824,
6.364896774291992
],
[
0.5216929912567139,
0.6857460141181946,
2.227963924407959
],
[
1.6528899669647217,
2.5087358951568604,
2.8344690799713135
],
[
-1.6688220500946045,
3.292404890060425,
0.6944400072097778
],
[
4.346711158752441,
0.5634710192680359,
3.9789140224456787
],
[
0.6245899796485901,
3.198193073272705,
4.934199810028076
],
[
0.31412801146507263,
1.3660130500793457,
5.568605899810791
],
[
1.7829899787902832,
2.3301990032196045,
6.890832901000977
],
[
-1.0232570171356201,
2.432176113128662,
7.237861156463623
],
[
1.9016400575637817,
0.32181501388549805,
4.067514896392822
],
[
-1.3340439796447754,
4.248034954071045,
6.450026035308838
],
[
-0.20217099785804749,
0.4942469894886017,
8.085325241088867
],
[
-0.6606119871139526,
2.630352020263672,
2.6551570892333984
],
[
2.590121030807495,
1.105191946029663,
0.2806070148944855
],
[
0.7540929913520813,
2.962584972381592,
0.33323800563812256
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3299812993302110450873975009083417457028039199706307198368350925484022631061085858786939260486217111470990641390925736425655239644454348072147779957027904 | 1 | VASP | DFT-PBE | null | [
[
-0.22826223075389862,
0.5395953059196472,
0.18560673296451569
],
[
-0.64649498462677,
0.8451590538024902,
-1.7832108736038208
],
[
-1.0590790510177612,
-0.6718484163284302,
-0.14429938793182373
],
[
0.5788926482200623,
-1.2308971881866455,
-1.9246999025344849
],
[
2.1914589405059814,
0.4499952495098114,
-0.48272648453712463
],
[
-0.6762472987174988,
0.2544735372066498,
1.392413854598999
],
[
0.003307709936052561,
-0.890508770942688,
0.4020683467388153
],
[
0.5868470668792725,
2.0015101432800293,
-1.78876531124115
],
[
-1.4714094400405884,
-1.2746500968933105,
0.657662034034729
],
[
0.8907714486122131,
0.9913653135299683,
-0.25014618039131165
],
[
1.277946949005127,
-1.5672540664672852,
-0.1714344024658203
],
[
-0.9311625361442566,
0.4528125524520874,
0.6858417391777039
],
[
0.9215781688690186,
0.36345571279525757,
-0.09434449672698975
],
[
0.4573433995246887,
0.02731906995177269,
1.3820093870162964
],
[
-1.221853494644165,
0.21952779591083527,
0.35522621870040894
],
[
-0.6890912652015686,
-0.6819673180580139,
0.2506767809391022
],
[
0.01582803949713707,
0.17269569635391235,
1.3278108835220337
]
]
| null | [
[
3.0705339908599854,
-3.7692360877990723,
5.659674167633057
],
[
-3.7692360877990723,
17.5875301361084,
-1.7123080492019653
],
[
5.659674167633057,
-1.7123080492019653,
13.579176902770996
]
]
| true | null | null | -111.444717 | null | 1.568107 | 2.747747 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:49:44 | 7576426057451632095529038784668553659966517374168538730736363986323642722186664940113568383271244467477118709506124658064072911828418703289414361282431979 | PO_7576426057451632095529038 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter2_0_mp-54_interstitials_HCP2_db_1800_2"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 5919419024410287148354238106522514185673272000663131171385093497181785270098686860949535194890412015134649281660656518061224453672132256928188017208558599 | CO_5919419024410287148354238 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
5.0015668869018555,
0,
0
],
[
-2.5007829666137695,
4.331484794616699,
0
],
[
0,
0,
5.646663188934326
]
]
| [
[
-0.6299470067024231,
1.184509038925171,
4.437427997589111
],
[
2.948575973510742,
0.6133120059967041,
2.953115940093994
],
[
2.1022770404815674,
3.8709030151367188,
2.975529909133911
],
[
2.4509620666503906,
2.145020008087158,
1.4326180219650269
],
[
0.9432880282402039,
1.6348869800567627,
3.0171329975128174
],
[
1.3097130060195923,
0.10510700196027756,
1.6189210414886475
],
[
-0.9161520004272461,
2.779128074645996,
2.9153459072113037
],
[
0.5756149888038635,
3.2409090995788574,
1.5792510509490967
],
[
2.6287379264831543,
0.40163901448249817,
0.10190600156784058
],
[
2.452526092529297,
1.968893051147461,
4.495984077453613
],
[
2.1878409385681152,
3.7624459266662598,
0.21804900467395782
],
[
0.7698869705200195,
3.296618938446045,
4.370209217071533
],
[
4.372961044311523,
1.038807988166809,
1.5165410041809082
],
[
0.8825129866600037,
1.4682689905166626,
0.1909250020980835
],
[
-0.8231490254402161,
2.758655071258545,
0.16641299426555634
],
[
1.2513929605484009,
0.051304999738931656,
4.310612201690674
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2700768872834408956311272883885655640102301420112394068143577408199248679160454358927443362184031249829908524676216664698367251150291506260847148163770317 | 1 | VASP | DFT-PBE | null | [
[
0.29447513818740845,
-1.2540844678878784,
-0.2603224217891693
],
[
-3.7256202697753906,
1.5389236211776733,
0.2006923109292984
],
[
5.332496166229248,
-3.6439640522003174,
-0.5566509366035461
],
[
1.7862190008163452,
-0.1562373787164688,
2.3669400215148926
],
[
-0.4317443072795868,
1.2259830236434937,
-1.4072023630142212
],
[
-1.399806261062622,
-2.1735122203826904,
1.9953581094741821
],
[
-2.3323814868927,
-1.764440655708313,
1.8644623756408691
],
[
2.3064510822296143,
-0.5459718108177185,
0.29700398445129395
],
[
5.827425003051758,
-0.2683640718460083,
1.9109877347946167
],
[
0.9047564268112183,
4.935153007507324,
-1.4494085311889648
],
[
1.0800647735595703,
0.8527402877807617,
-2.0605316162109375
],
[
-2.5592899322509766,
-0.9939188361167908,
0.5815315842628479
],
[
-1.626004695892334,
1.7222816944122314,
0.07359568029642105
],
[
-1.078199028968811,
3.313251256942749,
-1.3878144025802612
],
[
-3.1923608779907227,
0.5067998766899109,
-1.1815755367279053
],
[
-1.186732530593872,
-3.29457950592041,
-0.9872233867645264
]
]
| null | [
[
137.57821655273438,
-21.024795532226562,
-0.577796995639801
],
[
-21.024795532226562,
115.46671295166016,
-2.333625078201294
],
[
-0.577796995639801,
-2.333625078201294,
136.67845153808594
]
]
| true | null | null | -87.527382 | null | 3.480379 | 6.48258 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:46:00 | 2763607967451273256120903821741473436304852681047621551952023945518006525925906591898955528741163266323042346900985033905749986958697732456504093851551267 | PO_2763607967451273256120903 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter2_0_mp-54_elastic_B222_dist03_5_1800_4"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 9942979652061381928968580638042158173441635586104006571540103932715559363527524524679848746520456183011799225512020462258653729630694390746309089099331277 | CO_9942979652061381928968580 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
0.0016870000399649143,
1.4572479724884033,
2.0305140018463135
],
[
2.658514976501465,
0.11176399886608124,
0.0019839999731630087
],
[
2.4883170127868652,
1.4686709642410278,
2.051706075668335
],
[
3.738068103790283,
2.0467710494995117,
0.009003999643027782
],
[
-1.2541979551315308,
3.605120897293091,
2.1033639907836914
],
[
1.2594980001449585,
2.184225082397461,
8.132559776306152
],
[
1.2584060430526733,
3.621021032333374,
2.054835081100464
],
[
2.4872729778289795,
4.331838130950928,
4.077670097351074
],
[
-0.012527000159025192,
1.442795991897583,
6.098627090454102
],
[
-0.011357000097632408,
4.308373928070068,
4.072690010070801
],
[
2.501228094100952,
1.440443992614746,
6.107079982757568
],
[
-1.2397849559783936,
2.1779730319976807,
4.068892002105713
],
[
-1.2514259815216064,
3.6016690731048584,
6.030681133270264
],
[
1.2637430429458618,
2.1640470027923584,
4.070126056671143
],
[
1.2646130323410034,
3.6018550395965576,
6.081590175628662
],
[
-1.473134994506836,
3.876378059387207,
0.01703600026667118
],
[
4.397180080413818,
0.1604750007390976,
8.10364055633545
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10051467646671149220268195107155822520274889432064565082911333626159024592737358112376182987442885194011777523998167358644860870030832067678020118519897230 | 1 | VASP | DFT-PBE | null | [
[
0.11050085723400116,
-0.22813385725021362,
0.34112972021102905
],
[
-1.3967937231063843,
1.6656279563903809,
0.22362449765205383
],
[
0.011311110109090805,
-0.15345749258995056,
0.3193627893924713
],
[
0.08615688979625702,
-1.7146114110946655,
0.04044865071773529
],
[
0.24959003925323486,
-0.2880912125110626,
2.7302403450012207
],
[
-0.5310012102127075,
-0.03920922055840492,
0.014663009904325008
],
[
-0.07477682828903198,
-0.2291523665189743,
0.7219598889350891
],
[
0.01762833073735237,
0.13501040637493134,
-0.1037314310669899
],
[
0.26963454484939575,
-0.05742477998137474,
-0.34744977951049805
],
[
0.23179014027118683,
0.4027380347251892,
-0.030083540827035904
],
[
-0.12245120853185654,
0.0292624793946743,
-0.49239251017570496
],
[
-0.18338684737682343,
-0.4273565113544464,
0.001621359959244728
],
[
0.18221281468868256,
-0.295084148645401,
-2.229238271713257
],
[
-0.04027391970157623,
-0.14019016921520233,
0.006317690014839172
],
[
-0.21014171838760376,
-0.37315431237220764,
-0.8952013850212097
],
[
-3.503643751144409,
1.6515237092971802,
0.03028482012450695
],
[
4.903503894805908,
0.06163280829787254,
-0.33087682723999023
]
]
| null | [
[
49.05116271972656,
-1.0741959810256958,
0.06780900061130524
],
[
-1.0741959810256958,
28.990514755249023,
-0.06975600123405457
],
[
0.06780900061130524,
-0.06975600123405457,
13.131633758544922
]
]
| true | null | null | -108.450104 | null | 1.351123 | 4.915041 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:23:33 | 5178745922799195035004660011175534416810803749195148596408515152609933887685204574552178725313736191328101962503919096109377345602165232729797686996181343 | PO_5178745922799195035004660 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_dbB_14"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 10026543690622311288072290641303550748055124927860915679387094256238135223057217422949601775486532987114492023415396781513803300089261171180222206504418398 | CO_1002654369062231128807229 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co32 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 32 | [
[
3.242465019226074,
-4.320087909698486,
0
],
[
3.242465019226074,
4.320087909698486,
0
],
[
0,
0,
16.171876907348633
]
]
| [
[
6.091203212738037,
0.12819500267505646,
4.144920825958252
],
[
6.130548000335693,
-0.428629994392395,
12.260411262512207
],
[
3.9422149658203125,
-1.586745023727417,
3.879986047744751
],
[
4.086109161376953,
-1.3877129554748535,
11.775032043457031
],
[
4.552501201629639,
1.981600046157837,
4.320180892944336
],
[
4.860812187194824,
1.4989570379257202,
12.13209342956543
],
[
2.1385679244995117,
0.5084670186042786,
3.9065489768981934
],
[
2.718290090560913,
0.4722450077533722,
12.362934112548828
],
[
0.9258170127868652,
-0.7328540086746216,
6.04274320602417
],
[
2.188854932785034,
-1.0321069955825806,
14.15628719329834
],
[
2.506110906600952,
1.73465895652771,
5.9785871505737305
],
[
2.223681926727295,
2.2359399795532227,
14.154265403747559
],
[
3.4522008895874023,
-2.519758939743042,
6.289813995361328
],
[
3.3882110118865967,
-3.260499954223633,
13.841687202453613
],
[
4.767039775848389,
-0.002188999904319644,
6.227139949798584
],
[
4.304224967956543,
0.3500860035419464,
14.279952049255371
],
[
5.857708930969238,
-0.7516499757766724,
15.979215621948242
],
[
6.004939079284668,
0.503216028213501,
8.193970680236816
],
[
3.573767900466919,
-1.8291699886322021,
15.94099235534668
],
[
4.491611957550049,
-1.891772985458374,
8.402061462402344
],
[
3.290822982788086,
1.2988450527191162,
0.10478799790143967
],
[
4.082152843475342,
1.8038029670715332,
7.8719000816345215
],
[
1.6297810077667236,
-0.11145099997520447,
0.0059540001675486565
],
[
2.5500071048736572,
-0.6216539740562439,
7.643311977386475
],
[
3.6782710552215576,
-3.6556661128997803,
1.6170250177383423
],
[
1.377890944480896,
0.6368690133094788,
10.613275527954102
],
[
3.1867709159851074,
2.6011879444122314,
2.1221320629119873
],
[
3.2872040271759033,
2.4306581020355225,
10.39832592010498
],
[
2.0519649982452393,
-1.432906985282898,
2.0721919536590576
],
[
2.71406888961792,
-1.479367971420288,
9.86404800415039
],
[
4.627613067626953,
0.0812230035662651,
2.29060697555542
],
[
4.301829814910889,
0.13809800148010254,
9.87763786315918
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12669099371027271154954552850243959344352658354510196592729486142477649247172493832107251070539470323469732558090928997093242136147855321490604608501119178 | 1 | VASP | DFT-PBE | null | [
[
0.3735367953777313,
0.045037221163511276,
-0.0489993691444397
],
[
0.6337611079216003,
-0.8270972967147827,
-0.39092883467674255
],
[
0.07078582793474197,
-0.3783934712409973,
0.061694830656051636
],
[
0.04241031035780907,
-0.8607136011123657,
0.857992947101593
],
[
-0.07987014949321747,
0.00628580991178751,
-0.17046800255775452
],
[
0.0658220499753952,
0.7483667135238647,
-0.28162044286727905
],
[
0.07687879353761673,
-0.1730668842792511,
-0.17716829478740692
],
[
-0.37373146414756775,
0.3482157289981842,
0.019028209149837494
],
[
-0.3243013918399811,
0.235250785946846,
-0.05441217124462128
],
[
-0.24925677478313446,
-0.5409979820251465,
-0.9404109716415405
],
[
0.2904484272003174,
-0.07061900943517685,
0.010777929797768593
],
[
0.16675695776939392,
-0.28138548135757446,
-0.6052497625350952
],
[
-0.8281684517860413,
0.1875280737876892,
-0.7385268807411194
],
[
0.7551660537719727,
0.3600851595401764,
0.9095327854156494
],
[
-0.3182758688926697,
-0.3947727382183075,
-0.21579577028751373
],
[
0.00232105003669858,
-0.2973533272743225,
-0.06773947179317474
],
[
-0.752254843711853,
0.7589343190193176,
0.45926639437675476
],
[
0.65553218126297,
-0.5385235548019409,
0.5228426456451416
],
[
0.3034389317035675,
0.10703839361667633,
0.3336111605167389
],
[
0.9389237761497498,
-0.287291020154953,
-0.2845476269721985
],
[
0.9119443297386169,
0.18072547018527985,
-0.034076988697052
],
[
-0.08421465009450912,
0.3004682958126068,
0.19300831854343414
],
[
0.5116384625434875,
-0.5389683246612549,
-0.8150660991668701
],
[
0.5606617331504822,
0.9492069482803345,
0.3079158067703247
],
[
-0.6310875415802002,
0.990239143371582,
1.854488730430603
],
[
-0.7353636026382446,
0.15871940553188324,
-1.1075036525726318
],
[
-1.640753149986267,
-0.4091133177280426,
0.6033888459205627
],
[
-0.29264315962791443,
0.006427939981222153,
-0.48176252841949463
],
[
1.7294257879257202,
0.08518765866756439,
-0.029187839478254318
],
[
-1.4504953622817993,
-1.2373663187026978,
0.43252190947532654
],
[
-0.645656943321228,
0.3866567015647888,
-0.40605852007865906
],
[
0.3160143196582794,
0.9812001585960388,
0.28335610032081604
]
]
| null | [
[
-47.28917694091797,
2.3028130531311035,
3.8268370628356934
],
[
2.3028130531311035,
-58.64522933959961,
4.565589904785156
],
[
3.8268370628356934,
4.565589904785156,
-44.60081481933594
]
]
| true | null | null | -206.61972 | null | 0.914858 | 2.194988 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:23 | 10655303570444114339250268138681105053233589452115447322889015318456416417878770610427450084046470931135131041655840226211257771696528226056755469123071688 | PO_1065530357044411433925026 | {"materials-project-id": "mp-1183710", "temperature": 1800, "hash": "7937157088987030981692291259863181145296571585695636863591181908790316969414144610014699160532435743953545026907287340588838415461675530169712072774639188", "id": "MD_7937157088987030981692291"} | MD_7937157088987030981692291 | null | [
"Co_iter_all_Co_iter0_1800_1_mp-1183710_elastic_B222_dist03_0_19"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 7098297692302532153347688010083564105839391506019081097370663096393019394766725203075954316271755701825770005814499063453574155991319623156079615152379036 | CO_7098297692302532153347688 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
-1.7339999675750732
],
[
0,
0,
5.78000020980835
]
]
| [
[
5.645493984222412,
0.001762000028975308,
5.451686859130859
],
[
0.3480449914932251,
5.356843948364258,
1.2771350145339966
],
[
5.274199962615967,
3.325484037399292,
0.2456119954586029
],
[
0.17745499312877655,
3.1588540077209473,
2.962183952331543
],
[
3.0731570720672607,
5.591685771942139,
4.02939510345459
],
[
3.046610116958618,
0.35379698872566223,
2.693023920059204
],
[
3.2293529510498047,
2.862291097640991,
-0.11836200207471848
],
[
2.325685977935791,
2.4692819118499756,
3.1113250255584717
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5055706371247839438874339006663488331133367747779495736325366497216979254822098927069840432333266618196418472374526004734928287029653695529229443682451411 | 1 | VASP | DFT-PBE | null | [
[
-0.6654764413833618,
-0.7315688729286194,
-0.4520154297351837
],
[
0.24558007717132568,
-0.2239057570695877,
0.6944392323493958
],
[
0.7821165919303894,
0.47211217880249023,
0.06751476228237152
],
[
-0.14033019542694092,
0.8133991360664368,
-0.1988118588924408
],
[
0.6096246242523193,
0.12567873299121857,
0.24561652541160583
],
[
-0.21806691586971283,
-0.3843219578266144,
-0.31946438550949097
],
[
-0.6949617266654968,
-0.26457178592681885,
-0.3832506239414215
],
[
0.081100232899189,
0.19279791414737701,
0.3455677330493927
]
]
| null | [
[
-18.35349464416504,
0.1317960023880005,
-0.19605900347232819
],
[
0.1317960023880005,
-21.10286521911621,
0.6700999736785889
],
[
-0.19605900347232819,
0.6700999736785889,
-23.083255767822266
]
]
| true | null | null | -40.253048 | null | 0.759654 | 1.087368 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:16:53 | 329095524750931653042731089374336958336958736087015395627708259871289381851998068923345411654284082888901279230766771007785943873056881390590280368031701 | PO_3290955247509316530427310 | {"temperature": 450, "hash": "6642807180879329290153248743733847471681879237541931672397572587966741432652030474186991801625728375359472744027869542477041967099186270150756804016772145", "id": "MD_6642807180879329290153248"} | MD_6642807180879329290153248 | null | [
"Co_iter_all_Co_iter0_450_7_sc_elastic_B222_dist03_9_7"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 7667144270996540918377167089803762256975278585452254872020610948021974685687513505032674938882585503487967922798756085456304120877773965318110426002675181 | CO_7667144270996540918377167 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co17 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 17 | [
[
5.014200210571289,
0,
0
],
[
-2.5071001052856445,
4.3424248695373535,
0
],
[
0,
0,
8.138999938964844
]
]
| [
[
4.3739800453186035,
0.02064399980008602,
8.138714790344238
],
[
0.0005280000041238964,
1.4422669410705566,
2.033144950866699
],
[
2.7298789024353027,
0.0001320000010309741,
0.0018080000299960375
],
[
2.5085699558258057,
1.45209801197052,
2.043354034423828
],
[
3.7414209842681885,
2.165663957595825,
0.0005849999724887311
],
[
-1.2653679847717285,
3.60270094871521,
2.085911989212036
],
[
1.2380939722061157,
2.1946499347686768,
0.00008099999831756577
],
[
1.2533620595932007,
3.604984998703003,
2.0726919174194336
],
[
2.50662899017334,
4.339512825012207,
4.069084167480469
],
[
-0.000007000000096013537,
1.4415349960327148,
6.106276035308838
],
[
-0.0008999999845400453,
4.338223934173584,
4.068904876708984
],
[
2.508826971054077,
1.4521739482879639,
6.095831871032715
],
[
-1.2527480125427246,
2.170140027999878,
4.068426132202148
],
[
-1.2657229900360107,
3.6020219326019287,
6.052974224090576
],
[
1.2535059452056885,
2.1704978942871094,
4.069117069244385
],
[
1.2533090114593506,
3.6057279109954834,
6.066963195800781
],
[
1.1001429557800293,
0.03137199953198433,
8.138132095336914
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3282203466260232125630967875263467304321751477297767132868514647628047323255508499765266811858883808732830260340683181501445129802670190734169560390292546 | 1 | VASP | DFT-PBE | null | [
[
6.75916862487793,
0.4995634853839874,
-0.006560219917446375
],
[
-0.025721460580825806,
-0.08554138988256454,
0.11978611350059509
],
[
-0.8793302774429321,
-0.2990402281284332,
0.03089383989572525
],
[
-0.01717188023030758,
-0.041889019310474396,
0.22315332293510437
],
[
-0.3021814227104187,
0.03269539028406143,
-0.002224660012871027
],
[
0.046363748610019684,
-0.5096858739852905,
1.4680302143096924
],
[
-0.07581579685211182,
1.0752114057540894,
-0.0005161199951544404
],
[
-0.08819633722305298,
-0.4083123803138733,
1.087863802909851
],
[
-0.02568751946091652,
-0.08376427739858627,
0.004857330117374659
],
[
-0.019955949857831,
-0.07630769908428192,
-0.1267637461423874
],
[
-0.006400600075721741,
-0.03458518907427788,
0.007369429804384708
],
[
-0.022377969697117805,
-0.045646049082279205,
-0.22428804636001587
],
[
-0.024187730625271797,
-0.15384621918201447,
0.00895588006824255
],
[
0.051989320665597916,
-0.5112643837928772,
-1.4799492359161377
],
[
0.03956209868192673,
-0.0993049368262291,
0.007253590039908886
],
[
-0.09797070175409317,
-0.4163402020931244,
-1.0968070030212402
],
[
-5.311541557312012,
1.1580076217651367,
-0.021023839712142944
]
]
| null | [
[
61.71969223022461,
0.29186299443244934,
0.01332200039178133
],
[
0.29186299443244934,
16.60618782043457,
0.011521999724209309
],
[
0.01332200039178133,
0.011522999964654446,
8.380448341369629
]
]
| true | null | null | -108.148079 | null | 1.24307 | 6.777608 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:57:33 | 1010496648043603926314672760561991723447300360081311664889422447144643283456677477325803780848767310394974732487561154487382807520641236957293560009283780 | PO_1010496648043603926314672 | {"materials-project-id": "mp-54", "temperature": 450, "hash": "8614748966000713280909781005390183508003910047461081963743353847869114773741537776702850682191030360500063811911362927705917735183505725542224230989629152", "id": "MD_8614748966000713280909781"} | MD_8614748966000713280909781 | null | [
"Co_iter_all_Co_iter0_450_0_mp-54_interstitials_HCP2_crowdionB_12"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 12511039211134836501624445860679643648455769987959347604625324644649695470013348432603485259789671574914523773518583054292282889178439143646663761941463547 | CO_1251103921113483650162444 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co8 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 8 | [
[
5.78000020980835,
0,
0
],
[
0,
4.046000003814697,
0
],
[
0,
0,
5.78000020980835
]
]
| [
[
0.010048000141978264,
0.4676379859447479,
5.753419876098633
],
[
0.036354001611471176,
0.4417639970779419,
2.885772943496704
],
[
5.7399702072143555,
2.4599759578704834,
0.025450000539422035
],
[
5.766520023345947,
2.436582088470459,
2.904789924621582
],
[
2.898247003555298,
0.4390549957752228,
5.768552780151367
],
[
2.9261090755462646,
0.4402010142803192,
2.8697919845581055
],
[
2.9002599716186523,
2.434156894683838,
0.0038469999562948942
],
[
2.8424909114837646,
2.440624952316284,
2.908374071121216
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10315667997690783406427656429183759094183784369639572419038784034010091695321104592117581981224445076038241842760515285734244101805461601467438572022079485 | 1 | VASP | DFT-PBE | null | [
[
0.3353433310985565,
-0.4995254576206207,
-0.3809773623943329
],
[
0.08156535029411316,
-0.4897212088108063,
-0.07374951243400574
],
[
-0.4077899754047394,
0.5115140676498413,
0.36130428314208984
],
[
-0.02710931934416294,
0.4837675094604492,
0.08977092057466507
],
[
-0.03639432042837143,
-0.48379653692245483,
-0.009917779825627804
],
[
0.313258558511734,
-0.4824128746986389,
-0.13795515894889832
],
[
0.10693533718585968,
0.4782464802265167,
0.0009642399963922799
],
[
-0.36640065908432007,
0.4824807941913605,
0.15068119764328003
]
]
| null | [
[
-21.171634674072266,
-0.05316000059247017,
-0.05404900014400482
],
[
-0.05316000059247017,
30.76704978942871,
0.030191000550985336
],
[
-0.05404900014400482,
0.030191000550985336,
-21.214086532592773
]
]
| true | null | null | -41.464611 | null | 0.580657 | 0.747315 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:30:06 | 4444416948732428339447392030457926048649505005940435711254221965417375486572580115880196055478551208526341723711076816202530024186017798776817629468025743 | PO_4444416948732428339447392 | {"temperature": 1800, "hash": "10361630585854106506668579538399454085869296204402093833775446177990566115809532826358553244906608467404497601319689425660609873506876629552850820125244918", "id": "MD_1036163058585410650666857"} | MD_1036163058585410650666857 | null | [
"Co_iter_all_Co_iter0_1800_7_sc_elastic_B222_dist03_3_3"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:50 | 12088765847540489504461722643108304187573446451994205088734623024788611240505618255151752105422132167371616383918157428474562041050806272299686333511293210 | CO_1208876584754048950446172 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Co16 | Co | A | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
]
| [
"Co"
]
| [
1
]
| 1 | 16 | [
[
2.500783920288086,
-4.331483840942383,
0
],
[
2.500783920288086,
4.331483840942383,
0
],
[
-2.41999888420105,
0,
8.066661834716797
]
]
| [
[
0.9354379773139954,
-0.45949599146842957,
3.1589009761810303
],
[
1.4986640214920044,
-0.9411180019378662,
7.102938175201416
],
[
2.293004035949707,
1.7297999858856201,
3.050391912460327
],
[
0.09658999741077423,
-3.1401419639587402,
7.063080787658691
],
[
2.2187130451202393,
-2.678586006164551,
2.893686056137085
],
[
0.007658999878913164,
1.392354965209961,
7.081800937652588
],
[
3.653045892715454,
-0.6669780015945435,
3.0593819618225098
],
[
-1.2689939737319946,
-0.9430879950523376,
7.105752944946289
],
[
1.1387280225753784,
0.6630480289459229,
1.1256279945373535
],
[
1.4366079568862915,
0.8991060256958008,
5.144412994384766
],
[
2.723680019378662,
2.831968069076538,
0.9594860076904297
],
[
0.1745699942111969,
-1.3227219581604004,
4.989857196807861
],
[
2.5933589935302734,
-1.5276410579681396,
0.8430290222167969
],
[
2.3686630725860596,
-1.3537410497665405,
5.035898208618164
],
[
3.7576699256896973,
0.47882699966430664,
0.9602940082550049
],
[
1.380450963973999,
-3.6245601177215576,
4.958756923675537
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8143661025450835161929147070948393776634804856933842157288758175773678792053821615586913008794847228488252028473172791854639840312372567689056226729997733 | 1 | VASP | DFT-PBE | null | [
[
1.9017462730407715,
0.39187073707580566,
-1.0539757013320923
],
[
-2.4755561351776123,
1.1178439855575562,
-0.2277243584394455
],
[
0.26991066336631775,
-1.8745959997177124,
-0.17517298460006714
],
[
0.222322016954422,
0.899154782295227,
0.15096625685691833
],
[
0.17159827053546906,
0.06883765012025833,
0.4175422489643097
],
[
0.5256406664848328,
-1.8067266941070557,
-0.021374329924583435
],
[
-1.2737884521484375,
0.5779749155044556,
-0.4601288139820099
],
[
2.362271547317505,
0.9547204971313477,
-1.5100297927856445
],
[
1.2354105710983276,
0.37054798007011414,
-0.8254919052124023
],
[
-1.0054712295532227,
-0.03263261914253235,
-0.34737879037857056
],
[
-1.058325171470642,
-0.8556810617446899,
1.4769424200057983
],
[
-1.9407685995101929,
-0.7238761186599731,
2.040921688079834
],
[
-0.2907581329345703,
-0.09739872068166733,
0.8453418612480164
],
[
2.1077516078948975,
-0.42491522431373596,
-0.8556325435638428
],
[
-0.4835353493690491,
1.1943411827087402,
0.16541025042533875
],
[
-0.2680787742137909,
0.2405405193567276,
0.3798872232437134
]
]
| null | [
[
6.388595104217529,
2.9324889183044434,
-2.7991600036621094
],
[
2.9324889183044434,
3.766319990158081,
-1.8898309469223022
],
[
-2.7991600036621094,
-1.8898309469223022,
7.991893768310547
]
]
| true | null | null | -110.07618 | null | 1.693506 | 2.961758 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:21:16 | 6920129500589446281100075113884785158699510599252357865643197499745123378334447538715007364059084895835124116843368196261908743652898792001070406353446294 | PO_6920129500589446281100075 | {"materials-project-id": "mp-54", "temperature": 1800, "hash": "1893387634103462169451603323598526632651272843282251728201860355027330448453005995201064119702139930735968655348319445642307542291830043980251168027155027", "id": "MD_1893387634103462169451603"} | MD_1893387634103462169451603 | null | [
"Co_iter_all_Co_iter0_1800_0_mp-54_elastic_B222_dist03_11_13"
]
| [
"DS_jt0lax9yd15r_0"
]
| 2023-12-01T22:52:51 | 9090887046686539327090740453538595941939865532411373017048092408100595686109436177852673895440518557750575382478460534858579869066003084159408502691708352 | CO_9090887046686539327090740 | 23-Single-Element-DNPs_RSCDD_2023-Co | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Co"
]
| 1 | 3,356 | 3,356 | 67,320 | 0 | 3,356 | 0 | 3,356 | 0 | 3,356 | -121.376877 | 3,732.766038 | 0 | 2023-12-01T17:53:02 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/15bb1dca | 9979373087041955479912658755028740123536522825353910154410710781700557087769279672862192424584687688195446165206018986798765862902681067822527238367365989 | DS_jt0lax9yd15r_0 | 23-Single-Element-DNPs_RSCDD_2023-Co__Andolina-Saidi__DS_jt0lax9yd15r_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.