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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
1.3414219617843628,
2.3234119415283203,
8.942813873291016
]
] |
[
[
1.8651070594787598,
1.0232330560684204,
3.5566771030426025
],
[
2.9454081058502197,
5.021144866943359,
7.874612808227539
],
[
5.865755081176758,
3.584786891937256,
3.4642579555511475
],
[
4.323530197143555,
2.6358699798583984,
7.872436046600342
],
[
5.043026924133301,
0.960910975933075,
2.9949679374694824
],
[
5.68675422668457,
4.823314189910889,
7.575565814971924
],
[
3.1550159454345703,
3.326817035675049,
3.2682740688323975
],
[
6.953293800354004,
2.43292498588562,
8.115702629089355
],
[
6.057013988494873,
1.7826629877090454,
0.8390250205993652
],
[
5.965415000915527,
1.915094017982483,
5.592158794403076
],
[
4.563313007354736,
3.8625218868255615,
1.0221389532089233
],
[
4.373581886291504,
4.447482109069824,
5.665072917938232
],
[
3.264169931411743,
1.4406789541244507,
1.3675719499588013
],
[
3.077810049057007,
2.0815839767456055,
5.709871768951416
],
[
7.587930202484131,
4.089875221252441,
1.1907459497451782
],
[
7.032805919647217,
4.672583103179932,
5.433441162109375
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1379401428934571307000337034471263687911503830903399269136675673063504383362013260212353484493092270498731213407351189223116317293981598799555043313092655
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5763548612594604,
0.6514965891838074,
-1.8960137367248535
],
[
-0.2308051437139511,
-0.3899088203907013,
-2.4231579303741455
],
[
0.6615544557571411,
-1.5444233417510986,
-1.1922944784164429
],
[
-0.8536364436149597,
-1.1324776411056519,
0.2157520204782486
],
[
-2.700091600418091,
1.8981621265411377,
4.85262393951416
],
[
1.9723743200302124,
1.1432795524597168,
3.821164608001709
],
[
1.034256935119629,
-0.7794718146324158,
2.399219512939453
],
[
3.3380839824676514,
0.7567097544670105,
-5.780214786529541
],
[
0.24936053156852722,
0.43252110481262207,
3.6425929069519043
],
[
-1.4733928442001343,
1.6315466165542603,
0.05924221873283386
],
[
1.7039169073104858,
1.2694988250732422,
0.1804192066192627
],
[
-1.9730632305145264,
-2.3447680473327637,
-1.7632495164871216
],
[
-1.3902740478515625,
1.5175532102584839,
-2.06618070602417
],
[
-0.9229169487953186,
0.3028281033039093,
0.2099401205778122
],
[
-3.2930004596710205,
-2.6733057498931885,
0.32261133193969727
],
[
2.3012685775756836,
-0.7393134236335754,
-0.5825687050819397
]
] | null |
[
[
26.326797485351562,
7.823507785797119,
2.8088719844818115
],
[
7.823507785797119,
21.554523468017578,
1.1516920328140259
],
[
2.8088719844818115,
1.1516920328140259,
38.40517044067383
]
] | true | null | null | -191.681549 | null | 3.154156 | 6.717611 |
{"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
| 2024-08-16T14:26:42 |
844337134528030512177664117248583187190919641338592174174688841866532768831299108853414094130342924231138157978890199493379724644787125539196935495449750
|
PO_8443371345280305121776641
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_10_3500_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10001140354536879457885703201050768026688170531411884346318132917044017020235018715835714031539261480131248195209300768117705548018157935889811810140224648
|
CO_1000114035453687945788570
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.823637962341309,
0
],
[
2.5342841148376465,
4.823637962341309,
0
],
[
0,
0,
17.930734634399414
]
] |
[
[
0.037466999143362045,
0.05656899884343147,
4.546383857727051
],
[
0.055417001247406006,
0.05620500072836876,
13.546856880187988
],
[
1.676339030265808,
2.4456961154937744,
4.575768947601318
],
[
1.6531749963760376,
2.480117082595825,
13.515889167785645
],
[
1.7052990198135376,
-2.3232529163360596,
4.488342761993408
],
[
1.719952940940857,
-2.3583250045776367,
13.458761215209961
],
[
2.8107240200042725,
0.08702100068330765,
4.551082134246826
],
[
2.8734309673309326,
0.040546998381614685,
13.460602760314941
],
[
1.434466004371643,
-0.7285339832305908,
6.762785911560059
],
[
1.4778610467910767,
-0.7477030158042908,
15.733580589294434
],
[
2.823362112045288,
1.6207720041275024,
6.8186821937561035
],
[
2.8230979442596436,
1.7075819969177246,
15.703340530395508
],
[
2.803441047668457,
-3.153501033782959,
6.750744819641113
],
[
2.830812931060791,
-3.1527490615844727,
15.738746643066406
],
[
4.220102787017822,
-0.7754330039024353,
6.793197154998779
],
[
4.245844841003418,
-0.7812150120735168,
15.748120307922363
],
[
0.08758799731731415,
0.07307299971580505,
0.016116999089717865
],
[
0.02924400009214878,
0.0533519983291626,
9.04773235321045
],
[
1.7334120273590088,
2.493860960006714,
0.015904000028967857
],
[
1.672916054725647,
2.4433350563049316,
8.990138053894043
],
[
1.6815119981765747,
-2.411454916000366,
0.034334998577833176
],
[
1.7226749658584595,
-2.369788885116577,
8.985498428344727
],
[
2.8694961071014404,
0.015599999576807022,
0.06887400150299072
],
[
2.79498291015625,
0.007904999889433384,
8.980366706848145
],
[
1.491150975227356,
0.8894259929656982,
2.2481698989868164
],
[
1.4298510551452637,
0.8560429811477661,
11.295149803161621
],
[
2.8674840927124023,
3.271286964416504,
2.2824230194091797
],
[
2.8009650707244873,
3.260004997253418,
11.232691764831543
],
[
2.7912750244140625,
-1.5664340257644653,
2.2632250785827637
],
[
2.883146047592163,
-1.5089730024337769,
11.295450210571289
],
[
4.18398904800415,
0.8504850268363953,
2.262450933456421
],
[
4.226672172546387,
0.8300430178642273,
11.259525299072266
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10520748742795301234905498432509319389748108527193566014344419118912399305883074324475679255769859260004033205014169960225178230808779381277607607562941981
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.771369934082031,
-0.06649590283632278,
-0.882850706577301
],
[
7.292430877685547,
-0.007372790016233921,
-0.29770001769065857
],
[
-0.756420910358429,
-0.7080522775650024,
-0.36129364371299744
],
[
0.25625085830688477,
-1.4837924242019653,
0.016399409621953964
],
[
-1.7994263172149658,
0.8751797080039978,
0.2897202968597412
],
[
-2.480027198791504,
1.1241049766540527,
-0.029452040791511536
],
[
-3.4204914569854736,
-0.3203926682472229,
-0.3454674184322357
],
[
-5.19498348236084,
0.5805082321166992,
0.37750473618507385
],
[
5.204533100128174,
-0.5982881188392639,
-0.08789677917957306
],
[
5.514001369476318,
0.1280767172574997,
-0.028344929218292236
],
[
0.374299019575119,
-0.9129324555397034,
-0.6886284351348877
],
[
1.0679885149002075,
-2.5500400066375732,
0.07750459760427475
],
[
0.6997595429420471,
0.18712395429611206,
-0.025935830548405647
],
[
0.22345751523971558,
-0.10109222680330276,
0.0019930200651288033
],
[
-5.958207130432129,
-0.9493327140808105,
-0.18406368792057037
],
[
-6.5648932456970215,
-0.10826631635427475,
-0.007618939969688654
],
[
6.904749393463135,
0.15564605593681335,
0.269557386636734
],
[
6.121135711669922,
-0.5150352716445923,
-0.5008126497268677
],
[
-1.9421006441116333,
-1.5024420022964478,
0.3168806731700897
],
[
-0.6015204191207886,
-1.0669282674789429,
0.3345471918582916
],
[
-0.7073694467544556,
1.6454437971115112,
0.18006056547164917
],
[
-2.2279012203216553,
1.3234246969223022,
0.9909890294075012
],
[
-4.737573146820068,
0.0306717399507761,
-0.18258947134017944
],
[
-3.3039727210998535,
0.6449704766273499,
0.5944522619247437
],
[
3.265570640563965,
0.038688771426677704,
0.4378511309623718
],
[
5.673851490020752,
0.2533819377422333,
-0.3128075897693634
],
[
-1.1325916051864624,
0.09416969120502472,
0.2427084594964981
],
[
2.1481611728668213,
-0.7746951580047607,
0.25062495470046997
],
[
2.169041395187378,
1.5041073560714722,
-0.013767760246992111
],
[
-1.6503444910049438,
0.5942450761795044,
-0.8808067440986633
],
[
-3.999635934829712,
0.42916783690452576,
0.6620638370513916
],
[
-6.209178447723389,
2.0562491416931152,
-0.21223777532577515
]
] | null |
[
[
242.38735961914062,
0.31628501415252686,
0.15865500271320343
],
[
0.31628501415252686,
98.51768493652344,
0.015402000397443771
],
[
0.15865500271320343,
0.015402000397443771,
85.70702362060547
]
] | true | null | null | -381.49765 | null | 3.584235 | 7.298509 |
{"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
| 2024-08-16T14:56:28 |
12943342857134543970957292953729707885783620194722664202225318193507905731990972378716175797272580451335244493147162877246552034362502986164004348219943185
|
PO_1294334285713454397095729
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_1_2",
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_1_31"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1000631778461373576782911868073494821130812320768323836639447113268207139854657793355239294509889379109845829734127566249385373541146714247724002925460680
|
CO_1000631778461373576782911
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-4.383397102355957,
0
],
[
2.5307559967041016,
4.383397102355957,
0
],
[
0,
0,
8.18478775024414
]
] |
[
[
1.6709500551223755,
-0.7673659920692444,
3.49708890914917
],
[
1.662392020225525,
-0.7162010073661804,
7.564732074737549
],
[
2.8460140228271484,
1.4745279550552368,
3.5040929317474365
],
[
2.837553024291992,
1.5209929943084717,
7.612985134124756
],
[
2.8519139289855957,
-2.9950170516967773,
3.5237979888916016
],
[
2.8306729793548584,
-2.924006938934326,
7.524777889251709
],
[
4.039134979248047,
-0.7771869897842407,
3.50858998298645
],
[
4.050520896911621,
-0.6978309750556946,
7.550201892852783
],
[
1.6280570030212402,
0.7752010226249695,
1.5348509550094604
],
[
1.6505650281906128,
0.8524730205535889,
5.59812593460083
],
[
2.8769829273223877,
3.016633987426758,
1.5682560205459595
],
[
2.843066930770874,
3.063946008682251,
5.586083889007568
],
[
2.8445050716400146,
-1.4337849617004395,
1.4864000082015991
],
[
2.847877025604248,
-1.411653995513916,
5.577526092529297
],
[
4.0599141120910645,
0.8115540146827698,
1.5548490285873413
],
[
3.9883620738983154,
0.8052420020103455,
5.567049980163574
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4315373051510194245365881198502230838168746148898222126902145205485082827863766154432654349886376312943752613427569271809602007350258925056680554953981711
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-4.225490093231201,
1.3119781017303467,
1.9398895502090454
],
[
-4.528677463531494,
1.1911216974258423,
2.5399856567382812
],
[
-0.03900795057415962,
1.2060186862945557,
1.3052294254302979
],
[
0.009147539734840393,
1.3876596689224243,
2.1221017837524414
],
[
-0.1608252227306366,
0.4237755239009857,
0.9121808409690857
],
[
0.27907800674438477,
-0.669080376625061,
3.427771806716919
],
[
4.09655237197876,
1.528935432434082,
0.8098580241203308
],
[
3.909327745437622,
0.5014863014221191,
3.4058284759521484
],
[
-2.756267786026001,
0.1781759411096573,
-3.189211368560791
],
[
-4.481652736663818,
-1.9572299718856812,
-1.234230637550354
],
[
-1.7024723291397095,
-0.17382018268108368,
-3.9028730392456055
],
[
0.5723599791526794,
-0.41761186718940735,
-1.042577862739563
],
[
1.2984882593154907,
-1.2552177906036377,
-1.994585394859314
],
[
-0.8519414663314819,
-1.413999080657959,
-1.0743895769119263
],
[
3.0952253341674805,
-1.8538696765899658,
-3.5070836544036865
],
[
5.4861345291137695,
0.011684440076351166,
-0.5179271101951599
]
] | null |
[
[
230.06137084960938,
-0.6807489991188049,
-0.34098801016807556
],
[
-0.6807489991188049,
204.97152709960938,
3.222914934158325
],
[
-0.34098801016807556,
3.222914934158325,
216.69581604003906
]
] | true | null | null | -170.318512 | null | 3.664804 | 5.510541 |
{"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
| 2024-08-16T14:14:22 |
3808522046171708959167830664854236316262321995962481506698852767344915029280417240732222837532119313977294689640290974798934844093730805522058440700764328
|
PO_3808522046171708959167830
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_5_0",
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_5_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1001242683918952123304000917090251314564719366492655764786348730656030911153580787343457719525563640022857650130788120034850119241131535581112265071286358
|
CO_1001242683918952123304000
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.9605090618133545,
1.7501070499420166,
2.284646987915039
],
[
0.7329679727554321,
4.700972080230713,
0.5993099808692932
],
[
0.2784070074558258,
1.6970380544662476,
2.226072072982788
],
[
1.9046939611434937,
2.4437060356140137,
0.08017399907112122
],
[
1.9007200002670288,
3.872446060180664,
2.662635087966919
],
[
-0.7651240229606628,
2.36891508102417,
8.977415084838867
],
[
-0.9188899993896484,
4.119668960571289,
2.4298810958862305
],
[
3.082580089569092,
0.1637199968099594,
4.537735939025879
],
[
3.164447069168091,
1.9902570247650146,
6.796109199523926
],
[
-2.4490959644317627,
4.728860855102539,
4.658308029174805
],
[
0.3603470027446747,
1.4628770351409912,
6.949195861816406
],
[
1.7017710208892822,
2.448474884033203,
4.718957901000977
],
[
1.721498966217041,
4.037095069885254,
6.967865943908691
],
[
-1.0185140371322632,
2.119946002960205,
4.1232008934021
],
[
-0.7025399804115295,
3.470335006713867,
5.965518951416016
],
[
2.120229959487915,
0.09277699887752533,
7.777644157409668
],
[
-2.374006986618042,
4.658781051635742,
0.2453330010175705
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6796420678690614018167008575404353795300617090650002165782909485264501256697892326914951794213804191340726526700081800731239462794988107314889965190927965
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.3496456146240234,
-1.2887042760849,
-0.28610938787460327
],
[
-0.15528161823749542,
1.5126296281814575,
-0.13895241916179657
],
[
2.441056966781616,
-1.9818381071090698,
-1.2691969871520996
],
[
0.45711928606033325,
-1.0228387117385864,
-0.07404042780399323
],
[
-1.659751534461975,
1.8884426355361938,
-0.9192044138908386
],
[
-2.19331955909729,
1.4456993341445923,
0.9235873818397522
],
[
-1.1120015382766724,
-0.31042778491973877,
-0.5362710952758789
],
[
1.0585575103759766,
0.521203339099884,
-0.9725145697593689
],
[
0.5240835547447205,
-2.133504867553711,
-0.41001901030540466
],
[
0.527820885181427,
1.5213032960891724,
-0.3925471305847168
],
[
-0.830262303352356,
-0.1591220647096634,
-1.1468037366867065
],
[
-1.201859712600708,
-0.8869273066520691,
0.010188370011746883
],
[
0.8482494354248047,
1.6274387836456299,
-1.0583949089050293
],
[
-0.7411074638366699,
0.14676955342292786,
1.773821234703064
],
[
0.13264575600624084,
-0.05364895984530449,
2.6536142826080322
],
[
2.0447046756744385,
-1.1845542192459106,
-1.3203601837158203
],
[
-1.4903746843338013,
0.3579724431037903,
3.163163185119629
]
] | null |
[
[
65.22579193115234,
-2.416940927505493,
-1.905331015586853
],
[
-2.416940927505493,
64.29484558105469,
-4.475224018096924
],
[
-1.905331015586853,
-4.475224018096924,
76.68382263183594
]
] | true | null | null | -198.530457 | null | 2.113441 | 3.514963 |
{"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
| 2024-08-16T14:13:06 |
7270560651028793334872083690956615007615388765506450946972757210129878360230757073926977363346622222737029529930436642314408780876690520689544311070088727
|
PO_7270560651028793334872083
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_dbB_875_15"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1001249599863286595221786210968691532331233137304506612863551708247520928294470987830299001661744208727132957266649965170898586929475808158975488741964150
|
CO_1001249599863286595221786
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
2.5334720611572266,
-4.362383842468262,
4.530895233154297
],
[
0.06286799907684326,
0.06921400129795074,
13.487606048583984
],
[
1.6751389503479004,
2.0737268924713135,
4.572192192077637
],
[
1.6483490467071533,
2.0083720684051514,
13.49768352508545
],
[
1.7307389974594116,
-1.965844988822937,
4.523468971252441
],
[
1.6521990299224854,
-1.9637540578842163,
13.456101417541504
],
[
2.8456289768218994,
0.08264800161123276,
4.573276042938232
],
[
2.7997400760650635,
0.09443099796772003,
13.515035629272461
],
[
1.4440330266952515,
-0.751908004283905,
6.813097953796387
],
[
1.4824329614639282,
-0.6905760169029236,
15.726564407348633
],
[
2.87089204788208,
1.6218819618225098,
6.726960182189941
],
[
2.846971035003662,
1.6565370559692383,
15.750859260559082
],
[
2.856419086456299,
-3.156738042831421,
6.760120868682861
],
[
2.837333917617798,
-3.165112018585205,
15.682571411132812
],
[
4.255422115325928,
-0.741441011428833,
6.762537956237793
],
[
4.1978020668029785,
-0.7452020049095154,
15.67255687713623
],
[
0.0450109988451004,
0.04918299987912178,
0.07585400342941284
],
[
2.542038917541504,
-4.295126914978027,
8.960137367248535
],
[
1.664931058883667,
2.035598039627075,
0.04836500063538551
],
[
1.7200779914855957,
2.0316929817199707,
9.030197143554688
],
[
1.7447129487991333,
-1.9254809617996216,
0.11512400209903717
],
[
1.6527340412139893,
-1.972743034362793,
9.013028144836426
],
[
2.880223035812378,
0.071383997797966,
0.0951789990067482
],
[
2.8315389156341553,
0.044982001185417175,
8.990406036376953
],
[
1.4734469652175903,
0.8432790040969849,
2.301525115966797
],
[
1.4826040267944336,
0.8352010250091553,
11.268835067749023
],
[
2.8664469718933105,
3.303881883621216,
2.3043620586395264
],
[
2.821619987487793,
3.2859950065612793,
11.23227596282959
],
[
2.8293468952178955,
-1.551759958267212,
2.316725969314575
],
[
2.8048510551452637,
-1.5702550411224365,
11.252573013305664
],
[
4.233193874359131,
0.8918250203132629,
2.265363931655884
],
[
4.216241836547852,
0.8585209846496582,
11.227355003356934
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
753513010536000035865930207359277090021402958649027204972421631107587996437398978995358646327144233457019596067940214176402909945312255528510709114401438
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.497949123382568,
0.5565040707588196,
-0.8914751410484314
],
[
2.10693097114563,
-1.196390986442566,
-5.2753119468688965
],
[
-1.5351430177688599,
1.8333343267440796,
-1.1977496147155762
],
[
-2.3950254917144775,
5.735383033752441,
-4.1827392578125
],
[
-2.9141368865966797,
-1.5663490295410156,
0.1905907541513443
],
[
-0.8267561793327332,
-1.580285906791687,
-2.949970006942749
],
[
-2.3240551948547363,
-0.4051123559474945,
-0.24362100660800934
],
[
1.0203211307525635,
-2.7201268672943115,
-4.372632026672363
],
[
10.874215126037598,
0.7864164710044861,
-0.7673384547233582
],
[
-3.503708600997925,
23.21065902709961,
-55.657649993896484
],
[
0.18168474733829498,
-7.772507190704346,
0.8017280101776123
],
[
42.801551818847656,
-8.51509952545166,
-56.78231430053711
],
[
0.8605315089225769,
11.130071640014648,
-0.2057333141565323
],
[
5.721256732940674,
34.96086883544922,
-59.0828742980957
],
[
-12.287273406982422,
-2.477032423019409,
0.41534188389778137
],
[
-25.623865127563477,
-27.463918685913086,
-58.79216766357422
],
[
6.858994483947754,
-5.895327091217041,
80.35136413574219
],
[
5.534876823425293,
-1.0951417684555054,
1.23667573928833
],
[
-41.36505889892578,
9.726052284240723,
60.12174606323242
],
[
-2.9225735664367676,
3.59232497215271,
-0.320467084646225
],
[
15.778855323791504,
-22.79993438720703,
52.68277359008789
],
[
-0.6720055341720581,
-1.3006619215011597,
0.12497079372406006
],
[
-0.7582322359085083,
-0.8992975354194641,
40.51593780517578
],
[
-1.3966307640075684,
-1.1483672857284546,
0.16733123362064362
],
[
10.328104019165039,
0.15651294589042664,
2.97050142288208
],
[
8.92112922668457,
-0.45184895396232605,
0.09022057056427002
],
[
-0.8528978228569031,
-12.029396057128906,
3.224642753601074
],
[
-0.002059289952740073,
-10.727523803710938,
0.10812495648860931
],
[
3.3276631832122803,
9.142448425292969,
2.950500011444092
],
[
1.859250783920288,
8.879820823669434,
0.326829195022583
],
[
-12.095447540283203,
0.11211761087179184,
3.6687698364257812
],
[
-11.198092460632324,
0.22221572697162628,
0.7736588716506958
]
] | null |
[
[
769.1895141601562,
12.184853553771973,
-5.799942970275879
],
[
12.184853553771973,
831.2758178710938,
-13.617047309875488
],
[
-5.799942970275879,
-13.617047309875488,
395.42877197265625
]
] | true | null | null | -146.204407 | null | 22.010017 | 80.858781 |
{"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
| 2024-08-16T14:59:34 |
10988882525123094986890170960686131878535590495289862135808543280877619475079068118661837117964014427712941022691999309429613230998472375013386213567951983
|
PO_1098888252512309498689017
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_7_13",
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_7_18"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10017624250919548492013150574634376417864125302306090807233589815551359844356720176769490232148926860558503944166223619122056143361761241519383791053808227
|
CO_1001762425091954849201315
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
3.946523904800415,
2.282352924346924,
1.037438988685608
],
[
2.5964560508728027,
4.382102966308594,
2.052603006362915
],
[
-0.11695999652147293,
3.618577003479004,
2.684114933013916
],
[
0.16646899282932281,
0.8054460287094116,
8.86169719696045
],
[
1.4447489976882935,
3.325087070465088,
4.2937469482421875
],
[
3.150099039077759,
0.8494750261306763,
8.109917640686035
],
[
1.5031780004501343,
2.255808115005493,
1.5772409439086914
],
[
3.205404043197632,
1.1970200538635254,
3.164544105529785
],
[
3.7988200187683105,
1.7204840183258057,
5.636015892028809
],
[
0.6443759799003601,
1.2358050346374512,
3.8203110694885254
],
[
0.8541970252990723,
1.7755930423736572,
6.368651866912842
],
[
-0.06789600104093552,
4.511061191558838,
6.124923229217529
],
[
2.472848892211914,
4.501156806945801,
6.26920223236084
],
[
-1.493530035018921,
3.639739990234375,
4.2052321434021
],
[
-1.049219012260437,
2.893043041229248,
7.870904922485352
],
[
-0.5225480198860168,
4.526488780975342,
0.7508789896965027
],
[
1.8470350503921509,
3.216742992401123,
8.172557830810547
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7153889680070795416007253733972076057896340058706951407146660492129995652926372981730732332053635967552493062865754681648581039631547350676301368398533447
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.006430270150303841,
-2.489039897918701,
3.252917766571045
],
[
-0.44179731607437134,
2.723175287246704,
-1.1043668985366821
],
[
2.337921619415283,
-0.8500421047210693,
-4.174962043762207
],
[
0.11336065828800201,
-0.20487886667251587,
-2.5955073833465576
],
[
5.10756778717041,
2.6239516735076904,
3.1230742931365967
],
[
0.518349826335907,
1.9188687801361084,
-2.7688210010528564
],
[
-1.043129324913025,
-3.892148733139038,
-1.5541571378707886
],
[
1.2663382291793823,
-0.5922677516937256,
1.6902424097061157
],
[
0.6846594214439392,
2.0290582180023193,
-0.29648357629776
],
[
-3.318708896636963,
-3.1833317279815674,
1.718940019607544
],
[
1.9570376873016357,
1.3975623846054077,
-0.8766968250274658
],
[
-3.317903757095337,
-3.689511299133301,
-2.5734174251556396
],
[
2.6561439037323,
-1.4953439235687256,
0.03082340955734253
],
[
-5.985905647277832,
0.8660092353820801,
6.171625137329102
],
[
1.4797338247299194,
3.587543249130249,
-2.9444451332092285
],
[
-0.6051703691482544,
1.469530701637268,
-0.12808750569820404
],
[
-1.4019724130630493,
-0.21912339329719543,
3.0294134616851807
]
] | null |
[
[
61.41168975830078,
23.235998153686523,
-7.98714017868042
],
[
23.235998153686523,
88.88402557373047,
-8.294400215148926
],
[
-7.98714017868042,
-8.294400215148926,
126.77740478515625
]
] | true | null | null | -189.880768 | null | 3.983044 | 8.64118 |
{"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
| 2024-08-16T14:59:39 |
12175135028632468579509294162355416829669709432359440642866092162014918158501417872096733952831534759843133861978324370114020836065285558111827045057483920
|
PO_1217513502863246857950929
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_dbP_3500_10"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10020530743083088067627312441342901189172354422343272013387044685317607984654750169866512072389826883497840758519871264605848487890609524810435049924101877
|
CO_1002053074308308806762731
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
0,
0,
6.259970188140869
]
] |
[
[
2.0750129222869873,
1.1224290132522583,
4.974277973175049
],
[
5.941079139709473,
0.7076449990272522,
3.125314950942993
],
[
5.217871189117432,
4.309513092041016,
3.2569680213928223
],
[
5.503036975860596,
2.424506902694702,
1.7562600374221802
],
[
3.739223003387451,
1.7047499418258667,
3.359544038772583
],
[
4.140984058380127,
0.008003000169992447,
1.678460955619812
],
[
7.261064052581787,
3.0659449100494385,
3.35363507270813
],
[
3.4587531089782715,
3.530277967453003,
1.7776750326156616
],
[
5.884072780609131,
0.6055880188941956,
0.26817598938941956
],
[
5.597181797027588,
2.367901086807251,
4.782717227935791
],
[
5.183714866638184,
4.085700988769531,
0.19354599714279175
],
[
3.5099270343780518,
3.685420036315918,
4.825529098510742
],
[
2.139230966567993,
1.229714035987854,
1.7194759845733643
],
[
3.8197009563446045,
1.8222090005874634,
0.1134679988026619
],
[
7.248725891113281,
2.9996280670166016,
0.12718799710273743
],
[
4.26322603225708,
0.001803999999538064,
4.930420875549316
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1656308751402776329604109881724445381707452458487876369034505006445886869759973068155928524682746782376911307566444492061980882993812492723747993731863845
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.5503029823303223,
-0.8819128274917603,
-1.225000023841858
],
[
-1.162305474281311,
-3.6976442337036133,
4.310886383056641
],
[
0.7403942346572876,
-1.4616551399230957,
2.346184015274048
],
[
1.2078003883361816,
1.4554443359375,
0.564495325088501
],
[
0.16833235323429108,
1.006717562675476,
1.3750717639923096
],
[
0.5363811254501343,
-1.5779266357421875,
0.7447152733802795
],
[
2.174258232116699,
-1.378675937652588,
-1.7657549381256104
],
[
-2.3015918731689453,
-0.3235349953174591,
0.8143289685249329
],
[
2.478713274002075,
-0.22390158474445343,
-0.8948336243629456
],
[
-2.944300413131714,
0.15910084545612335,
0.7112935185432434
],
[
-1.7425962686538696,
1.8419392108917236,
-1.3557605743408203
],
[
1.3303136825561523,
-0.45188355445861816,
-1.1584662199020386
],
[
0.04217343032360077,
2.784341812133789,
-2.948178291320801
],
[
0.9141454696655273,
2.383401393890381,
-0.9598633050918579
],
[
2.2680916786193848,
-0.7293627858161926,
1.3036903142929077
],
[
-2.159390449523926,
1.09566068649292,
-1.86289381980896
]
] | null |
[
[
346.2629699707031,
-49.4161262512207,
-2.032238006591797
],
[
-49.4161262512207,
288.254150390625,
-3.103593111038208
],
[
-2.032238006591797,
-3.1035919189453125,
316.67791748046875
]
] | true | null | null | -140.819504 | null | 2.80292 | 5.797178 |
{"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
| 2024-08-16T15:22:36 |
11363975432705409727494628207896988212308306684734374827537645125227915241284501804491448185714691555627856269635406081263748845573230305408465472134344748
|
PO_1136397543270540972749462
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_5_875_16"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10042538769274352299379871351216226823181271935779293685049787960900388538002683317871450770167894526416163207453598792341987522719332390655809016721380571
|
CO_1004253876927435229937987
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
0,
0,
6.259970188140869
]
] |
[
[
2.0707321166992188,
1.1380120515823364,
4.956057071685791
],
[
0.40804600715637207,
0.6821900010108948,
3.136626958847046
],
[
5.194330215454102,
4.336190223693848,
3.2777950763702393
],
[
5.502350807189941,
2.446748971939087,
1.7690609693527222
],
[
3.7473349571228027,
1.6946749687194824,
3.35469388961792
],
[
4.1620941162109375,
0.025624999776482582,
1.6683779954910278
],
[
7.274786949157715,
3.073474884033203,
3.3506619930267334
],
[
3.4222660064697266,
3.511475086212158,
1.7901569604873657
],
[
5.8697919845581055,
0.598829984664917,
0.260794997215271
],
[
5.569417953491211,
2.313858985900879,
4.786537170410156
],
[
5.1721110343933105,
4.079383850097656,
0.20066100358963013
],
[
3.536663055419922,
3.69936203956604,
4.818270206451416
],
[
2.15118408203125,
1.2197860479354858,
1.6928110122680664
],
[
3.8360280990600586,
1.822322964668274,
0.10870400071144104
],
[
7.274148941040039,
2.984776020050049,
0.12332600355148315
],
[
4.237234115600586,
0.044325001537799835,
4.948122024536133
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2369443453881681054335995308952663897276744733545731545951596807096577365479340662092588575903271186905449899320173757874905005848626107260041489308476108
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.1597483158111572,
-0.7045171856880188,
-0.0984204113483429
],
[
-2.31375789642334,
-2.007767677307129,
2.7737066745758057
],
[
3.4111104011535645,
-3.1917033195495605,
0.9782410264015198
],
[
1.9002230167388916,
0.7910451292991638,
1.0985256433486938
],
[
-0.37683209776878357,
1.3241543769836426,
0.6456716656684875
],
[
-0.8257989287376404,
-2.2557756900787354,
1.3335026502609253
],
[
0.47568926215171814,
-1.070199966430664,
-0.10823799669742584
],
[
-0.5833207368850708,
-0.48986679315567017,
-0.028895389288663864
],
[
4.179046154022217,
-0.28333404660224915,
-0.11734706908464432
],
[
-1.655941128730774,
2.2901580333709717,
0.1559828370809555
],
[
-0.9314567446708679,
1.5665295124053955,
-1.3250058889389038
],
[
-0.4357442259788513,
-0.8574919104576111,
-0.6180026531219482
],
[
-1.0232809782028198,
2.8187596797943115,
-2.354738473892212
],
[
0.106113001704216,
3.7097432613372803,
-0.017101529985666275
],
[
0.40614405274391174,
0.6203131675720215,
0.23572565615177155
],
[
-1.1724694967269897,
-2.2599728107452393,
-2.553642749786377
]
] | null |
[
[
345.5263977050781,
-48.3818359375,
-2.0506880283355713
],
[
-48.3818359375,
288.17877197265625,
-3.158418893814087
],
[
-2.0506880283355713,
-3.158418893814087,
317.4643249511719
]
] | true | null | null | -140.89209 | null | 2.570681 | 4.772798 |
{"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
| 2024-08-16T15:21:02 |
1496534168650056774637949694694126033121627581858134174846710499286597045180361606252580960867133967325938693305728274065677452857602321296259885096271399
|
PO_1496534168650056774637949
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_5_875_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10043716554866933830922004602186713555098086065024572350931873497570100214949770170309817286653698880327805982113893656623925328597862235061221236191749886
|
CO_1004371655486693383092200
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
4.895090103149414,
0,
16.31696891784668
]
] |
[
[
5.106997013092041,
0.029041999951004982,
4.520933151245117
],
[
5.149837970733643,
0.03382999822497368,
13.428191184997559
],
[
4.249752044677734,
-2.350912094116211,
4.510603904724121
],
[
6.77531623840332,
2.0283350944519043,
13.438675880432129
],
[
4.161527156829834,
2.4711248874664307,
4.526138782501221
],
[
6.746060848236084,
-1.9755589962005615,
13.43282413482666
],
[
2.853060007095337,
0.029639000073075294,
4.5339131355285645
],
[
7.877532958984375,
0.01091300044208765,
13.43448543548584
],
[
6.5371599197387695,
-0.7477489709854126,
6.752612113952637
],
[
6.449626922607422,
-0.6887699961662292,
15.427952766418457
],
[
5.359384059906006,
-2.754141092300415,
6.768284797668457
],
[
7.978139877319336,
1.595916986465454,
15.485536575317383
],
[
5.373000144958496,
1.2615530490875244,
6.7678542137146
],
[
7.918727874755859,
-3.0887649059295654,
15.446746826171875
],
[
4.123408794403076,
-0.7248860001564026,
6.7987260818481445
],
[
9.15949821472168,
-0.866703987121582,
15.447577476501465
],
[
2.616547107696533,
-4.301999092102051,
0.43557798862457275
],
[
5.1327128410339355,
0.02711999975144863,
8.976346969604492
],
[
1.6890250444412231,
2.0533809661865234,
0.34654301404953003
],
[
4.256985187530518,
-2.358350992202759,
9.01559066772461
],
[
1.8080099821090698,
-2.0104451179504395,
0.37879300117492676
],
[
4.210875988006592,
2.4372029304504395,
8.983392715454102
],
[
2.879041910171509,
0.027248000726103783,
0.3020240068435669
],
[
2.871762990951538,
0.015890000388026237,
9.001734733581543
],
[
1.513962984085083,
0.8690379858016968,
2.3147010803222656
],
[
6.551237106323242,
0.8564760088920593,
11.27730941772461
],
[
2.831387996673584,
3.228524923324585,
2.3566980361938477
],
[
5.394258975982666,
-1.1913870573043823,
11.242239952087402
],
[
2.868964910507202,
-1.526980996131897,
2.334652900695801
],
[
5.344841957092285,
2.903364896774292,
11.297957420349121
],
[
4.142574787139893,
0.8725330233573914,
2.3352859020233154
],
[
4.209200859069824,
0.8582929968833923,
11.24621295928955
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
251362500341908321474705197623617818980303125632633659670864436589173785365001609744461227590461771763550620993359800061615116003335191580356489437768867
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.247448444366455,
1.5914082527160645,
1.0030909776687622
],
[
2.670213460922241,
0.2681545615196228,
-6.837069988250732
],
[
-3.379697799682617,
2.8641107082366943,
1.0560886859893799
],
[
-2.8858907222747803,
3.9699196815490723,
-5.878010272979736
],
[
0.2505168616771698,
-4.1339006423950195,
0.5070149898529053
],
[
-2.039738416671753,
-4.55985164642334,
-5.139400959014893
],
[
-1.0669857263565063,
0.148779034614563,
1.0500240325927734
],
[
1.3837957382202148,
0.9441132545471191,
-4.588512897491455
],
[
6.761525630950928,
1.4518355131149292,
0.34814631938934326
],
[
-1.632499098777771,
3.860427141189575,
-31.835777282714844
],
[
0.8623824715614319,
-6.323541164398193,
-0.008961889892816544
],
[
4.417674541473389,
-5.860274791717529,
-36.972782135009766
],
[
0.054678771644830704,
8.000160217285156,
-0.41097933053970337
],
[
-2.4594595432281494,
6.525876045227051,
-40.49433517456055
],
[
-7.081989765167236,
-1.8326716423034668,
-0.6539005637168884
],
[
-6.742473125457764,
-0.6899644732475281,
-38.94310760498047
],
[
5.429104804992676,
-2.2809157371520996,
36.1767692565918
],
[
4.478583812713623,
0.7138563990592957,
0.901711642742157
],
[
-0.16231809556484222,
3.9866766929626465,
39.6171989440918
],
[
-2.6120049953460693,
2.578413963317871,
0.3356330394744873
],
[
0.5161226987838745,
-2.298875570297241,
33.54376220703125
],
[
-0.7185763120651245,
-3.2295260429382324,
0.23043258488178253
],
[
0.5870493650436401,
-0.35874325037002563,
31.06743049621582
],
[
-1.5561562776565552,
0.4562968611717224,
0.45580312609672546
],
[
5.868680000305176,
-3.6828298568725586,
7.472163200378418
],
[
6.800241470336914,
-1.1299424171447754,
-1.375903844833374
],
[
1.3609344959259033,
-8.744417190551758,
5.979429721832275
],
[
-0.8471952080726624,
-7.25521183013916,
-0.8495964407920837
],
[
1.3713188171386719,
7.745201587677002,
8.576947212219238
],
[
2.6425578594207764,
5.947378158569336,
-1.9332447052001953
],
[
-8.025638580322266,
1.475566029548645,
8.546649932861328
],
[
-8.492074966430664,
-0.14745448529720306,
-0.9468824863433838
]
] | null |
[
[
567.994384765625,
15.97885513305664,
13.283588409423828
],
[
15.97885513305664,
614.1121826171875,
-1.0137499570846558
],
[
13.283588409423828,
-1.0137499570846558,
510.8144836425781
]
] | true | null | null | -264.58136 | null | 14.048173 | 41.090476 |
{"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
| 2024-08-16T14:29:44 |
6640317894258688059094539543800220726208450793250126156206445316768977350322477894894571523621049311485007096333587220121655468509717977639883890840789237
|
PO_6640317894258688059094539
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_10_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10044916280455477338788830090612654343174000229731291869513873556971917221689255727341775699464961633396304252642409019276515527097753290131153561100455077
|
CO_1004491628045547733878883
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.1881279945373535,
0,
0
],
[
1.4568370580673218,
3.6047379970550537,
0
],
[
0,
0,
8.942813873291016
]
] |
[
[
1.0748720169067383,
1.0582469701766968,
3.2624590396881104
],
[
1.8988970518112183,
0.9587500095367432,
7.736240863800049
],
[
4.28407096862793,
2.97074294090271,
3.334017038345337
],
[
4.988644123077393,
2.6471340656280518,
7.735148906707764
],
[
4.07077693939209,
0.734158992767334,
2.2588460445404053
],
[
3.191696882247925,
2.10154390335083,
0.09911300241947174
],
[
6.436060905456543,
3.448868989944458,
4.582559108734131
],
[
2.0558619499206543,
2.967302083969116,
6.955570220947266
],
[
5.281886100769043,
2.437553882598877,
0.9871219992637634
],
[
5.66011905670166,
1.6617100238800049,
5.640813827514648
],
[
2.0279269218444824,
0.4659329950809479,
1.135077953338623
],
[
3.6186790466308594,
3.5015881061553955,
5.526639938354492
],
[
2.2055580615997314,
2.5779480934143066,
2.2381300926208496
],
[
3.150463104248047,
1.609624981880188,
4.411311149597168
],
[
5.1156182289123535,
0.32109200954437256,
0.020486999303102493
],
[
3.9110701084136963,
0.9205999970436096,
6.676161766052246
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2529164430621307794219313355639754105725739972886555420618911587967731013459389899600541094674044366243907509406413368506474766927250193237207249596847907
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.8985940217971802,
3.334442138671875,
2.2965569496154785
],
[
-4.943351745605469,
-3.1543831825256348,
1.5627429485321045
],
[
5.5049967765808105,
-1.3953347206115723,
-2.343986988067627
],
[
-0.8794102668762207,
-2.583913564682007,
-1.8663610219955444
],
[
5.519989490509033,
6.7254767417907715,
0.4100196659564972
],
[
-0.7432388663291931,
-1.1143121719360352,
-1.131299614906311
],
[
-4.220303058624268,
-5.196810722351074,
-3.2887325286865234
],
[
-1.5594383478164673,
-1.509221076965332,
-3.1351795196533203
],
[
3.060727596282959,
-5.8897600173950195,
6.89549446105957
],
[
4.180234909057617,
4.451269149780273,
-1.2033650875091553
],
[
-0.36634019017219543,
2.372549057006836,
0.30960917472839355
],
[
2.9874088764190674,
-0.4624733030796051,
-0.13450968265533447
],
[
-2.5040509700775146,
2.0720531940460205,
0.08859621733427048
],
[
-3.6332743167877197,
-4.103945255279541,
2.8688552379608154
],
[
0.3858746886253357,
2.8932323455810547,
-0.5998609662055969
],
[
-0.8911548852920532,
3.5610642433166504,
-0.728628396987915
]
] | null |
[
[
328.7475280761719,
94.14838409423828,
-32.3320198059082
],
[
94.14838409423828,
365.85888671875,
0.9780780076980591
],
[
-32.3320198059082,
0.9780780076980591,
335.6887512207031
]
] | true | null | null | -128.123093 | null | 4.945501 | 9.571059 |
{"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
| 2024-08-16T15:20:08 |
6461942960457313219673975008539025937101685506261354375674040757312427317755764709923562761646466389945369778262229232356471009574043276675313355594832165
|
PO_6461942960457313219673975
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_1_3500_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10049214103296650017446226818458154646213291516373918412143167039954190628727358964028549182189402460358551143669252454020643886046967889348869780808519641
|
CO_1004921410329665001744622
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re31
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 31 |
[
[
7.826389789581299,
0,
0
],
[
0,
7.826389789581299,
0
],
[
0,
0,
7.826389789581299
]
] |
[
[
7.825411796569824,
2.0730960369110107,
5.81378698348999
],
[
0.07638999819755554,
5.846452236175537,
1.9442880153656006
],
[
0.03811600059270859,
6.06672477722168,
6.000720977783203
],
[
3.6735548973083496,
2.0452051162719727,
2.085239887237549
],
[
3.8592259883880615,
1.9710279703140259,
5.966170787811279
],
[
3.9725279808044434,
5.902728080749512,
1.8539400100708008
],
[
4.074159145355225,
5.888307094573975,
5.979791164398193
],
[
0.14906500279903412,
0.08735500276088715,
0.237186998128891
],
[
7.750327110290527,
0.1320900022983551,
3.856326103210449
],
[
7.801024913787842,
3.943294048309326,
0.06489600241184235
],
[
0.19456900656223297,
4.032411098480225,
3.9537339210510254
],
[
4.0642008781433105,
0.1308870017528534,
0.18815100193023682
],
[
3.98819899559021,
7.723546981811523,
3.943613052368164
],
[
3.9822280406951904,
3.9996280670166016,
7.711281776428223
],
[
4.07758092880249,
3.955259084701538,
3.7707390785217285
],
[
1.903952956199646,
1.96909499168396,
7.799943923950195
],
[
1.9590940475463867,
2.0452449321746826,
3.9713869094848633
],
[
2.056394100189209,
6.004621982574463,
0.15142300724983215
],
[
2.1652660369873047,
5.814236164093018,
4.076140880584717
],
[
6.038400173187256,
1.9148609638214111,
0.2125360071659088
],
[
5.8501667976379395,
1.9473400115966797,
3.70654296875
],
[
5.79589319229126,
5.946438789367676,
0.06335599720478058
],
[
5.958233833312988,
5.890729904174805,
4.121496200561523
],
[
1.8531359434127808,
0.07916399836540222,
2.1401190757751465
],
[
1.7685580253601074,
0.09229099750518799,
5.7496562004089355
],
[
1.9946839809417725,
4.004209041595459,
1.9287220239639282
],
[
2.0592539310455322,
4.053846836090088,
5.867523193359375
],
[
5.97855281829834,
7.823925971984863,
2.0172030925750732
],
[
6.0311079025268555,
0.0021540001034736633,
5.991130828857422
],
[
5.917224884033203,
4.015059947967529,
2.1266489028930664
],
[
6.009326934814453,
3.919985055923462,
5.881292819976807
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3946741658218673732272648105382854417717374952997178542448045879348159482961290654131265217920335203220467652371831359563482689946412837058503764828526397
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.1315263956785202,
-0.29997891187667847,
0.6211870908737183
],
[
-0.4295865595340729,
-0.13716724514961243,
1.1183630228042603
],
[
0.20439277589321136,
-1.9709751605987549,
-0.22027836740016937
],
[
1.5752586126327515,
-0.8350118398666382,
-1.4783693552017212
],
[
0.5740039348602295,
-0.18125973641872406,
-0.5720393061637878
],
[
-0.9519380331039429,
0.2122371792793274,
2.204425096511841
],
[
-0.9565850496292114,
1.0472251176834106,
-0.8776242136955261
],
[
-0.6314757466316223,
0.5144631862640381,
-1.7105345726013184
],
[
0.7685412168502808,
-0.5041285753250122,
0.6769214868545532
],
[
0.7790733575820923,
0.06965739279985428,
-0.2032504826784134
],
[
-1.1583781242370605,
-0.021051820367574692,
-0.19917811453342438
],
[
-1.3617815971374512,
0.1498928666114807,
-1.6659621000289917
],
[
-0.1417148858308792,
1.240408182144165,
0.7937873601913452
],
[
0.08310168981552124,
-1.092922568321228,
1.1242642402648926
],
[
-1.4350297451019287,
0.17580299079418182,
2.698056936264038
],
[
0.4714636206626892,
0.5247485637664795,
0.5728389620780945
],
[
0.3527854084968567,
0.17257808148860931,
0.5091425776481628
],
[
-0.15953393280506134,
-0.6353052854537964,
-1.3157278299331665
],
[
-1.0574382543563843,
0.8207414746284485,
-1.7649961709976196
],
[
-0.31531718373298645,
1.0551064014434814,
0.03884052857756615
],
[
0.8512552380561829,
0.4374101161956787,
1.4182175397872925
],
[
1.9628726243972778,
-0.6678646206855774,
-0.22793200612068176
],
[
0.37883904576301575,
0.26367977261543274,
-1.3204936981201172
],
[
1.6095786094665527,
-0.41114968061447144,
-0.4751442074775696
],
[
2.170065402984619,
0.02838508039712906,
1.0222715139389038
],
[
-0.002716470044106245,
-0.13426905870437622,
-0.03825021907687187
],
[
-0.3356701135635376,
-0.9019438028335571,
1.3916724920272827
],
[
-0.9610081911087036,
0.43328049778938293,
-0.30469992756843567
],
[
-1.577927827835083,
1.2650469541549683,
-0.09390442818403244
],
[
0.8815761208534241,
-0.6136684417724609,
-1.8889988660812378
],
[
-1.0552397966384888,
-0.004203250166028738,
0.16731812059879303
]
] | null |
[
[
7.15118408203125,
-1.163336992263794,
1.0998929738998413
],
[
-1.163336992263794,
6.375918865203857,
-2.9284610748291016
],
[
1.0998929738998413,
-2.9284610748291016,
2.5730369091033936
]
] | true | null | null | -376.443878 | null | 1.557105 | 3.061001 |
{"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
| 2024-08-16T15:12:46 |
5087249132266569786206337749354876889374530706852870390069222851829003856162233020740226689486838734848000631393280094705514227375680011671562695304294020
|
PO_5087249132266569786206337
|
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
|
MD_4820518588507787498309475
| null |
[
"Re_iter1_3_mp-8642_vacancies_Vac_0_875_12"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10097852768227452888414067744227865256124160273160746186361409286408985267377494567217969135637612471433348450580685443832257693726267521909461397102960100
|
CO_1009785276822745288841406
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
5.3819169998168945,
0
],
[
0,
-1.481261968612671,
4.937539100646973
]
] |
[
[
0.287788987159729,
3.399399995803833,
2.714154005050659
],
[
2.9677069187164307,
0.20787200331687927,
1.9905610084533691
],
[
1.657336950302124,
3.5287399291992188,
4.837417125701904
],
[
0.5775759816169739,
0.6816700100898743,
2.897984027862549
],
[
2.9380850791931152,
3.017024040222168,
2.709718942642212
],
[
4.939173221588135,
3.739108085632324,
0.4881179928779602
],
[
4.702733993530273,
-0.5801119804382324,
4.924427032470703
],
[
2.5493741035461426,
2.398930072784424,
0.1752839982509613
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9717952997868267083675464119484367826810891820993061537174925445427948277190770473269119429757744079080699296076591498572558307677977213833670691398671191
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.24582675099372864,
-0.9185333251953125,
0.2778395712375641
],
[
1.1282809972763062,
-0.0279625803232193,
1.1973968744277954
],
[
4.966422080993652,
1.0166760683059692,
1.170973777770996
],
[
0.41823610663414,
1.856115460395813,
-0.29548367857933044
],
[
0.5943220853805542,
-1.7640339136123657,
-0.033253591507673264
],
[
-4.02288293838501,
-2.2471094131469727,
-1.8438217639923096
],
[
-1.7628191709518433,
2.3678767681121826,
-0.20300078392028809
],
[
-1.5673778057098389,
-0.28313931822776794,
-0.2705773711204529
]
] | null |
[
[
-2.6820619106292725,
0.5870140194892883,
1.9203929901123047
],
[
0.5870140194892883,
-7.231545925140381,
-1.3151789903640747
],
[
1.9203929901123047,
-1.3151789903640747,
-4.307395935058594
]
] | true | null | null | -91.523888 | null | 2.645487 | 5.202899 |
{"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
| 2024-08-16T15:24:15 |
12372830432726823018803442307204747213562376528706733618215626190224921542423534026375427708997147032625640858020775209641226175580572040756413250710632770
|
PO_1237283043272682301880344
|
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
|
MD_3580205984756795750502668
| null |
[
"Re_iter1_sc_elastic_B222_dist03_9_3500_9"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10119927527994036157938100720875797291988791004649703309186402750432036665524117995295576443627443063196911312752851851969126323337723734999196053169107778
|
CO_1011992752799403615793810
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.6210360527038574,
1.8178060054779053,
2.050234079360962
],
[
2.853221893310547,
4.523136138916016,
0.4655260145664215
],
[
0.08630499988794327,
1.9129669666290283,
2.0803959369659424
],
[
1.2892379760742188,
2.412147045135498,
8.9332914352417
],
[
1.6529899835586548,
4.10463285446167,
2.74017596244812
],
[
4.026871204376221,
2.3039820194244385,
0.13531099259853363
],
[
-1.2488759756088257,
4.29600715637207,
2.719974994659424
],
[
2.8977839946746826,
0.10711699724197388,
4.653426170349121
],
[
2.8449370861053467,
1.916401982307434,
6.735436916351318
],
[
0.10066500306129456,
0.18525899946689606,
4.861532211303711
],
[
-0.08172299712896347,
1.5932509899139404,
7.212632179260254
],
[
1.5672450065612793,
2.560802936553955,
4.692690849304199
],
[
1.4163379669189453,
4.115196228027344,
6.967601776123047
],
[
4.183063983917236,
1.976883053779602,
3.933547019958496
],
[
-0.9914559721946716,
3.2546279430389404,
5.720358848571777
],
[
0.14068299531936646,
4.726515769958496,
0.5926229953765869
],
[
-1.1783210039138794,
4.679238796234131,
7.555239200592041
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13171729332940983312506620552173691115577166681539005680623803440374546560169940173887246684915106561805444661466238295503709522512135439424174399396530005
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.2872694134712219,
0.660014271736145,
3.6600677967071533
],
[
-1.6744012832641602,
1.4918928146362305,
-0.17077645659446716
],
[
0.40493181347846985,
-0.5555894374847412,
0.5683282613754272
],
[
1.9532866477966309,
0.31186479330062866,
0.5310361981391907
],
[
-1.5889335870742798,
1.7237271070480347,
-0.5342453718185425
],
[
2.238291025161743,
0.5241327881813049,
-1.057092308998108
],
[
-0.7859286665916443,
-0.6224510073661804,
-1.3245909214019775
],
[
1.1256464719772339,
3.009286403656006,
0.3374718427658081
],
[
-0.9026471376419067,
-2.4033141136169434,
1.6685616970062256
],
[
0.640066385269165,
0.5254607200622559,
-0.16360759735107422
],
[
-0.37751755118370056,
-1.023512601852417,
-2.189434051513672
],
[
-1.4255297183990479,
-1.0878932476043701,
0.4904993176460266
],
[
-0.10903935879468918,
1.0444822311401367,
0.11302953958511353
],
[
-0.20766985416412354,
-0.8254574537277222,
-1.0125293731689453
],
[
-0.3754265010356903,
-0.3135764002799988,
0.7364798784255981
],
[
0.7206555008888245,
-1.6825165748596191,
-1.6266447305679321
],
[
0.07668202370405197,
-0.7767249941825867,
-0.02663980983197689
]
] | null |
[
[
63.14646911621094,
3.213608980178833,
-4.589427947998047
],
[
3.213608980178833,
59.52658462524414,
1.9253580570220947
],
[
-4.589427947998047,
1.9253580570220947,
88.46238708496094
]
] | true | null | null | -197.54628 | null | 1.96764 | 3.730179 |
{"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
| 2024-08-16T14:31:12 |
8598438813331034843946081604415188531772805786636203527546917675264616556246245484287042256458074456746692168945791996784297319351142955290421283501896095
|
PO_8598438813331034843946081
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_dbP2_875_7"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10123251314343466188025867701545238792119552597701226507047241174155051178172861188582897271875443548532049244811431227983425289497256196291976851255430407
|
CO_1012325131434346618802586
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
6.701425075531006,
0
],
[
0,
0,
5.154942035675049
]
] |
[
[
1.3208359479904175,
2.184622049331665,
1.6408519744873047
],
[
5.011392116546631,
0.7822139859199524,
0.06828299909830093
],
[
2.596385955810547,
4.374785900115967,
2.5082919597625732
],
[
1.4200860261917114,
2.739535093307495,
4.231276035308838
],
[
2.5119481086730957,
0.7646740078926086,
0.1700890064239502
],
[
3.8284881114959717,
2.350227117538452,
3.169006109237671
],
[
3.92615008354187,
3.054208993911743,
0.6649680137634277
],
[
0.004480000119656324,
4.3694939613342285,
3.0120599269866943
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10231754585096141414454092725128800344167802314645862798902878503248313866822854659780986434372935357294758547310161205274676360013050341051630723808714540
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.1823629140853882,
0.734626829624176,
1.1612186431884766
],
[
0.40866973996162415,
-0.5169579982757568,
0.056156810373067856
],
[
-0.6537755131721497,
1.5479621887207031,
-0.022226760163903236
],
[
0.01756180077791214,
1.028157353401184,
-0.02701454982161522
],
[
0.6583994030952454,
-2.0310556888580322,
-0.4614350497722626
],
[
0.9951527714729309,
-3.359936475753784,
0.862561821937561
],
[
0.11439725011587143,
1.1085021495819092,
-0.8601152896881104
],
[
-0.35807332396507263,
1.488555908203125,
-0.7089006304740906
]
] | null |
[
[
-10.74382209777832,
-3.59519100189209,
0.7732099890708923
],
[
-3.59519100189209,
-2.1239590644836426,
-2.148277997970581
],
[
0.7732099890708923,
-2.148277997970581,
-4.660945892333984
]
] | true | null | null | -86.579567 | null | 1.758924 | 3.608811 |
{"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
| 2024-08-16T14:12:35 |
8742667848550870290334686083060455780824712182253998153180233203269727149244575796851304220591470026115738151150050851218219153102196789202526737195178681
|
PO_8742667848550870290334686
|
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
|
MD_8097482567437995173613322
| null |
[
"Re_iter1_sc_elastic_B222_dist03_2_875_14"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10125112067077580152780798458558311215432111269227846763649054094697440152616806062878068320820864895635088251856713000677120896853211483129243394218332376
|
CO_1012511206707758015278079
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
4.850679874420166,
0,
0
],
[
1.8138049840927124,
5.507871150970459,
0
],
[
0,
0,
8.942813873291016
]
] |
[
[
2.998979091644287,
2.728877067565918,
3.812808036804199
],
[
2.9785869121551514,
5.401096820831299,
7.509307861328125
],
[
5.28046989440918,
2.3064210414886475,
2.7240359783172607
],
[
3.797369956970215,
3.590691089630127,
6.2861738204956055
],
[
6.347720146179199,
4.793054103851318,
2.860198974609375
],
[
1.636978030204773,
3.13144588470459,
0.3329620063304901
],
[
4.00132417678833,
5.249904155731201,
3.7046759128570557
],
[
4.94952392578125,
4.692630767822266,
8.551671028137207
],
[
0.2875710129737854,
0.4935010075569153,
0.9058120250701904
],
[
1.108083963394165,
2.309169054031372,
7.066516876220703
],
[
3.7150990962982178,
3.630919933319092,
1.4999500513076782
],
[
3.158282995223999,
0.666513979434967,
6.220871925354004
],
[
3.895721912384033,
1.8536299467086792,
8.182160377502441
],
[
5.193915843963623,
1.2629979848861694,
5.075911045074463
],
[
2.7861900329589844,
1.0931370258331299,
1.5250270366668701
],
[
6.035627841949463,
4.242790222167969,
5.284428119659424
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5009426246302212996779948327258753698623647053722569841035450981704504020628532630412897468864851911124239082817900876915079159782523902470540197989735824
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.6532326340675354,
-1.3267316818237305,
1.6878995895385742
],
[
-6.87642240524292,
0.058707620948553085,
0.03814135119318962
],
[
2.214484930038452,
-2.0382392406463623,
1.5219545364379883
],
[
-0.7658292651176453,
-1.822513222694397,
-3.3914356231689453
],
[
0.23166723549365997,
-1.8830140829086304,
0.20000296831130981
],
[
0.5261238813400269,
-2.278792142868042,
3.59041166305542
],
[
-1.8579682111740112,
0.8701859712600708,
1.2044483423233032
],
[
0.3079114854335785,
2.324272632598877,
-1.2376295328140259
],
[
4.33787202835083,
-0.11799082159996033,
-1.2026833295822144
],
[
4.991302013397217,
2.675346612930298,
-0.8568629622459412
],
[
-0.05492433160543442,
3.174220323562622,
-0.8329473733901978
],
[
-3.2688956260681152,
1.4418941736221313,
-2.048419952392578
],
[
-2.391615629196167,
1.0331225395202637,
2.061699628829956
],
[
1.8426616191864014,
-0.5025078654289246,
-2.9126908779144287
],
[
-0.795831024646759,
-0.2149922251701355,
2.145371437072754
],
[
2.2129242420196533,
-1.393041968345642,
0.032559581100940704
]
] | null |
[
[
45.69697570800781,
-11.403383255004883,
-4.024758815765381
],
[
-11.403383255004883,
32.71345901489258,
-6.719761848449707
],
[
-4.024758815765381,
-6.719761848449707,
56.04643249511719
]
] | true | null | null | -186.931213 | null | 3.561989 | 6.876779 |
{"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 |
4544508451137083601126113251388613865044559726119670088468260034810436352366240271293940771453698856945940364113626415507420582974104622510974578640819714
|
PO_4544508451137083601126113
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_6_3500_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10141517974358942415173338668911731951830363880792673828619434157700757582456571025012636528622207551572834425334634099959150873733992670702147360735914018
|
CO_1014151797435894241517333
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
3.6153650283813477,
-4.816919803619385,
0
],
[
3.6153650283813477,
4.816919803619385,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.406195044517517,
-0.6687759757041931,
3.383892059326172
],
[
1.4408990144729614,
-0.6165949702262878,
7.886529922485352
],
[
2.882385015487671,
1.5808069705963135,
3.3367559909820557
],
[
3.014266014099121,
1.6453189849853516,
7.954362869262695
],
[
2.693732976913452,
-3.20120906829834,
3.3155019283294678
],
[
2.862989902496338,
-3.0884408950805664,
8.022394180297852
],
[
4.069260120391846,
-0.6578710079193115,
3.4373199939727783
],
[
4.182392120361328,
-0.7376289963722229,
7.811171054840088
],
[
1.3964459896087646,
0.8739709854125977,
1.1773350238800049
],
[
1.5530600547790527,
0.7924100160598755,
5.682077884674072
],
[
2.9504048824310303,
3.125016927719116,
0.9978179931640625
],
[
2.7082619667053223,
3.305609941482544,
5.638145923614502
],
[
2.8586549758911133,
-1.5909199714660645,
1.2920819520950317
],
[
2.720020055770874,
-1.5642460584640503,
5.7793707847595215
],
[
4.32638692855835,
0.8536570072174072,
1.2156260013580322
],
[
4.2625041007995605,
0.7523289918899536,
5.739200115203857
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6464458092139022289728284443770408737290504343863168487119570153977842408081183895967008796043971540478484293456432821844300060549377366415794144388313732
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.45142054557800293,
0.06738095730543137,
-0.0037288700696080923
],
[
-0.49497637152671814,
0.17626990377902985,
0.2809855043888092
],
[
0.06188597157597542,
1.0866949558258057,
0.354535311460495
],
[
-0.2947721779346466,
0.525987982749939,
-0.9754664897918701
],
[
-0.2952250838279724,
-0.5642511248588562,
0.047651201486587524
],
[
-0.40113192796707153,
-0.775092363357544,
0.2651183605194092
],
[
1.2417147159576416,
-0.6712901592254639,
0.15135833621025085
],
[
1.0386059284210205,
-0.5226843953132629,
0.5527763962745667
],
[
-0.0784381702542305,
-0.2717590034008026,
0.28231409192085266
],
[
-0.5925910472869873,
0.7108587622642517,
0.13650335371494293
],
[
0.0214203093200922,
0.8188982009887695,
0.4708103537559509
],
[
0.1916777640581131,
-0.07570742815732956,
0.0959077775478363
],
[
-0.3590705990791321,
0.029307330027222633,
-0.5424395203590393
],
[
-0.08022098988294601,
-0.3078349828720093,
-0.8185760378837585
],
[
0.28510263562202454,
-0.23663479089736938,
0.16991861164569855
],
[
0.20740486681461334,
0.009852729737758636,
-0.46717971563339233
]
] | null |
[
[
-67.98757934570312,
-3.302536964416504,
-0.5230389833450317
],
[
-3.302536964416504,
-58.02640151977539,
0.2434300035238266
],
[
-0.5230389833450317,
0.2434300035238266,
-57.43883514404297
]
] | true | null | null | -181.991638 | null | 0.784818 | 1.419646 |
{"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
| 2024-08-16T14:12:44 |
10485153972842213170156969190325529154461675740764373559098195855904368689959734432806247199543366026704393299401739896276422196935310370556344310253760948
|
PO_1048515397284221317015696
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_elastic_B222_dist03_0_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1015186540737485772568846801344371290256411485567942710376838563499025834438501618159173203282015365594865408536970080662020755815627507881251848281657528
|
CO_1015186540737485772568846
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.738677978515625,
0,
0
],
[
2.6879029273986816,
4.860576152801514,
0
],
[
2.2487549781799316,
-1.2435640096664429,
8.565662384033203
]
] |
[
[
1.9272149801254272,
1.200461983680725,
3.0995070934295654
],
[
4.389711856842041,
0.09035500138998032,
7.531527996063232
],
[
6.189089775085449,
3.6801340579986572,
3.271449089050293
],
[
8.541069030761719,
2.4654738903045654,
7.563948154449463
],
[
4.936367988586426,
1.2019200325012207,
3.1606829166412354
],
[
7.35416316986084,
0.010905000381171703,
7.420229911804199
],
[
3.377437114715576,
3.593714952468872,
3.2616899013519287
],
[
5.74862813949585,
2.3989710807800293,
7.464044094085693
],
[
4.767124176025391,
2.828450918197632,
1.1390279531478882
],
[
7.427659034729004,
3.2917048931121826,
5.405549049377441
],
[
0.5842390060424805,
0.34750598669052124,
1.104086995124817
],
[
3.3305280208587646,
0.8602659702301025,
5.319209098815918
],
[
7.5059380531311035,
2.91058611869812,
1.0961430072784424
],
[
4.58904504776001,
3.164625883102417,
5.284234046936035
],
[
3.509032964706421,
0.4581739902496338,
1.067505955696106
],
[
6.212512969970703,
0.887561023235321,
5.33646297454834
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8073924758730043822233094980103623012608539138106200134099069878485605620304220838172303563106997860886681952403169116707231671014994099643201134676915328
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.9780606031417847,
0.5762442350387573,
0.9190007448196411
],
[
0.21287742257118225,
-0.44860681891441345,
-0.26922860741615295
],
[
-0.017793940380215645,
0.3597465455532074,
-1.1967970132827759
],
[
0.5101298093795776,
-0.07907575368881226,
-0.8116960525512695
],
[
-1.2747290134429932,
-0.22932974994182587,
0.23648560047149658
],
[
0.10391811281442642,
-0.5287007093429565,
0.29773545265197754
],
[
-1.5964068174362183,
0.42067256569862366,
-1.0381816625595093
],
[
0.057206131517887115,
0.41338688135147095,
0.5972126722335815
],
[
0.14566084742546082,
0.38701140880584717,
-0.748999297618866
],
[
0.4773990511894226,
-0.026125650852918625,
0.20538769662380219
],
[
0.18160505592823029,
0.1278582662343979,
-0.7644930481910706
],
[
-0.6010482907295227,
-0.05604046955704689,
-0.026945320889353752
],
[
1.2846585512161255,
-0.5589733123779297,
0.2888595759868622
],
[
0.08053901791572571,
0.3655434250831604,
2.0086002349853516
],
[
-0.5520463585853577,
0.04264594987034798,
0.16224676370620728
],
[
0.010063390247523785,
-0.7662591338157654,
0.14082154631614685
]
] | null |
[
[
-2.3744089603424072,
2.929318904876709,
14.735810279846191
],
[
2.929318904876709,
-1.8651340007781982,
-5.0005388259887695
],
[
14.735810279846191,
-5.0005388259887695,
33.5973014831543
]
] | true | null | null | -195.508316 | null | 1.028389 | 2.04318 |
{"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
| 2024-08-16T14:13:11 |
8866520207833844678226284696523820524188749205588691907285774637378673341748887403999608913213009755111508123976456188313142977699623457388120448112201015
|
PO_8866520207833844678226284
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_9_875_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10153762139133178541362711238905887616070531814617007591579406299530481576330174121137673760784102379650561271763507444374196792328539994725770579641386863
|
CO_1015376213913317854136271
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
6.289615154266357,
0,
0
],
[
-2.3421010971069336,
4.247783184051514,
0
],
[
0,
0,
8.942813873291016
]
] |
[
[
3.842660903930664,
1.6817079782485962,
3.124737024307251
],
[
3.133704900741577,
1.3943129777908325,
8.0890474319458
],
[
2.0490119457244873,
3.6073849201202393,
3.6606600284576416
],
[
2.2480030059814453,
3.7035140991210938,
7.558004856109619
],
[
0.17410799860954285,
1.2907229661941528,
3.498439073562622
],
[
0.4501500129699707,
1.58256196975708,
7.697381019592285
],
[
-0.7315080165863037,
3.6814000606536865,
3.0411460399627686
],
[
-1.2984720468521118,
3.3041229248046875,
7.984066009521484
],
[
1.4250730276107788,
1.3462120294570923,
1.256633996963501
],
[
2.0664820671081543,
1.4767019748687744,
5.572697162628174
],
[
0.8793889880180359,
3.7717390060424805,
0.9281820058822632
],
[
0.293953001499176,
3.3452959060668945,
5.671432018280029
],
[
5.2370991706848145,
1.3418090343475342,
0.9103170037269592
],
[
4.665215015411377,
1.2536200284957886,
5.850893020629883
],
[
3.542038917541504,
3.2016749382019043,
1.1754319667816162
],
[
3.9578969478607178,
3.885377883911133,
5.5234599113464355
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5977764518981225393935320341522084273510506220023204783842550190642461952566738113929935271136000283444479012586389305152015313774430536479883725982223924
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.9171897172927856,
0.5298140645027161,
1.1773066520690918
],
[
-0.581472635269165,
-0.16029156744480133,
-0.32621413469314575
],
[
-0.48752281069755554,
-1.757195234298706,
-0.25538626313209534
],
[
0.3585491478443146,
-0.7610738277435303,
0.7517808675765991
],
[
-0.5456312894821167,
1.0961582660675049,
1.6422830820083618
],
[
0.8982120752334595,
-0.6163957118988037,
-0.8027355074882507
],
[
1.0654958486557007,
-0.9075650572776794,
1.3180289268493652
],
[
0.043610360473394394,
1.4173147678375244,
-0.31022071838378906
],
[
1.279943823814392,
-0.35127362608909607,
-0.6844232678413391
],
[
0.35216814279556274,
0.937873125076294,
-1.141080379486084
],
[
-0.028643030673265457,
-0.4076170325279236,
0.9801965355873108
],
[
0.5500748753547668,
-0.227173313498497,
-0.7004778981208801
],
[
-0.5659386515617371,
0.14546270668506622,
0.35992154479026794
],
[
-1.3032608032226562,
3.318075180053711,
-1.2018364667892456
],
[
-1.3469394445419312,
0.7627497911453247,
0.05308008939027786
],
[
2.2287163734436035,
-3.01875638961792,
-0.860188364982605
]
] | null |
[
[
29.23542594909668,
-36.075767517089844,
-12.275184631347656
],
[
-36.075767517089844,
41.463035583496094,
-23.368072509765625
],
[
-12.275184631347656,
-23.368072509765625,
9.270626068115234
]
] | true | null | null | -190.461319 | null | 1.723884 | 3.849674 |
{"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
| 2024-08-16T15:17:16 |
4881342250989210119486128080783759451412160074054372694065460523438578293296872266375119397157127830539302413048121876230809686551217493495825301465512623
|
PO_4881342250989210119486128
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_7_875_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10154469565535253761747154785290076716471002810378923830666265114950092313162577718098783580482648804461192058835691700332902869811451670205039908351071736
|
CO_1015446956553525376174715
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.738677978515625,
0,
0
],
[
2.6879029273986816,
4.860576152801514,
0
],
[
2.2487549781799316,
-1.2435640096664429,
8.565662384033203
]
] |
[
[
2.5020039081573486,
1.207118034362793,
3.2710750102996826
],
[
9.232336044311523,
1.7309379577636719,
7.5780181884765625
],
[
7.0718770027160645,
4.122674942016602,
3.0688540935516357
],
[
4.833384990692139,
-0.43588900566101074,
7.474299907684326
],
[
5.715339183807373,
1.154155969619751,
3.197087049484253
],
[
5.955784797668457,
2.343308925628662,
7.46170711517334
],
[
4.169600963592529,
3.517904043197632,
3.122288942337036
],
[
7.682979106903076,
-0.33241701126098633,
7.525708198547363
],
[
7.88828182220459,
3.346997022628784,
1.0929709672927856
],
[
4.176211833953857,
1.0560879707336426,
5.427608966827393
],
[
4.102398872375488,
0.6234719753265381,
1.1784310340881348
],
[
8.617607116699219,
3.3976099491119385,
5.368553161621094
],
[
5.401470184326172,
2.7552330493927,
0.7968969941139221
],
[
7.2548828125,
1.0085309743881226,
5.438467025756836
],
[
1.3412879705429077,
0.43237701058387756,
1.0171990394592285
],
[
5.921673774719238,
3.4627180099487305,
5.50611686706543
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10001268523656320066478150292835666482105864057517160185300893877138540340584806517534359901557713858173019677415552059696425532476053647987145009949974753
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.183185338973999,
1.921116590499878,
-1.6555577516555786
],
[
-2.924058437347412,
3.0135908126831055,
-3.3470420837402344
],
[
-3.434077262878418,
-4.283199787139893,
6.310243129730225
],
[
1.8340227603912354,
0.8370884656906128,
-0.7491854429244995
],
[
0.149055615067482,
4.311242580413818,
1.6456882953643799
],
[
2.2201192378997803,
-5.097182750701904,
2.4639594554901123
],
[
0.6751486659049988,
-0.33571916818618774,
0.251108318567276
],
[
-2.614205837249756,
-0.6814851760864258,
-0.6065687537193298
],
[
6.593194484710693,
-4.821484565734863,
1.3765466213226318
],
[
2.5038814544677734,
0.34965699911117554,
-3.401693344116211
],
[
-2.6408939361572266,
2.789268970489502,
-2.6860618591308594
],
[
0.7687175869941711,
-0.06772050261497498,
-0.3489091396331787
],
[
-3.083710193634033,
1.7913399934768677,
3.4497241973876953
],
[
-1.1751857995986938,
0.16114135086536407,
0.8352214694023132
],
[
-0.0051342397928237915,
-0.2163487672805786,
1.6163219213485718
],
[
-1.0500231981277466,
0.3284526467323303,
-5.153774738311768
]
] | null |
[
[
30.16805076599121,
2.7792139053344727,
-15.11202621459961
],
[
2.7792139053344727,
22.83834457397461,
-0.17663200199604034
],
[
-15.11202621459961,
-0.17663200199604034,
70.2761459350586
]
] | true | null | null | -188.137009 | null | 4.05384 | 8.364081 |
{"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
| 2024-08-16T15:14:08 |
9097908888674862396065413278078716205782813205932174232409576118539970916849003772780309563910672896907238719665201210373664304450485180979874073142896235
|
PO_9097908888674862396065413
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_9_3500_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10183632355533758616933139613234839343800469579253560292367509472441999885031875005334889663372405356479164772787966802889141979514776023273078273317633360
|
CO_1018363235553375861693313
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.855768918991089,
1.588804006576538,
2.411832094192505
],
[
0.08963800221681595,
0.2167070060968399,
0.13964399695396423
],
[
-0.3232100009918213,
1.6139440536499023,
2.1274290084838867
],
[
1.1694289445877075,
2.641179084777832,
0.33928900957107544
],
[
1.4516379833221436,
4.010166168212891,
2.3663620948791504
],
[
-1.4449659585952759,
2.8230490684509277,
0.14988599717617035
],
[
-1.3964300155639648,
3.9728870391845703,
2.5766329765319824
],
[
2.6256520748138428,
0.10182700306177139,
4.791254997253418
],
[
2.633786916732788,
1.5470919609069824,
7.388305187225342
],
[
5.316867828369141,
0.19887499511241913,
4.625784873962402
],
[
-0.2003670036792755,
1.7892049551010132,
6.91650915145874
],
[
1.1018940210342407,
2.0960190296173096,
3.987591028213501
],
[
2.0172319412231445,
2.999950885772705,
5.808113098144531
],
[
4.100872993469238,
2.5121500492095947,
4.6242570877075195
],
[
-1.5461230278015137,
4.149335861206055,
6.8300371170043945
],
[
2.634567975997925,
0.28344300389289856,
0.5224149823188782
],
[
1.1537450551986694,
4.37113618850708,
7.394655227661133
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1680499434831068505784557615743267805692786024397293322533425639489446876685645548327003733387444076851623690823253505486304627397556423188858699232054815
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.1618068218231201,
1.6308717727661133,
0.9012268781661987
],
[
-0.9711859822273254,
-0.9952695965766907,
0.047825299203395844
],
[
1.1731537580490112,
0.6314438581466675,
0.9940639138221741
],
[
1.7847905158996582,
0.464846134185791,
-1.8030006885528564
],
[
-0.6088033318519592,
0.5391828417778015,
0.3312341272830963
],
[
-0.7504786252975464,
-1.6953282356262207,
-0.031750719994306564
],
[
-0.40673211216926575,
2.0454957485198975,
0.02009033039212227
],
[
1.117771029472351,
-0.6561862826347351,
-0.5007621645927429
],
[
-0.041047390550374985,
0.020226139575242996,
0.9628737568855286
],
[
0.049505628645420074,
0.1141769215464592,
-0.048648860305547714
],
[
1.0373361110687256,
0.4821505546569824,
0.29978758096694946
],
[
-1.1966664791107178,
0.31238120794296265,
0.28433653712272644
],
[
-1.4619059562683105,
-0.6307060718536377,
-1.4609143733978271
],
[
0.824343204498291,
-0.19903923571109772,
0.7413325309753418
],
[
0.4232791066169739,
0.31556597352027893,
0.3219265043735504
],
[
0.39012113213539124,
-2.315969944000244,
-1.4916815757751465
],
[
-0.20170320570468903,
-0.06392648816108704,
0.4322046637535095
]
] | null |
[
[
56.18537521362305,
0.4019559919834137,
1.2727429866790771
],
[
0.4019559919834137,
63.461883544921875,
2.99141788482666
],
[
1.2727429866790771,
2.99141788482666,
81.28746795654297
]
] | true | null | null | -198.866745 | null | 1.45615 | 2.78227 |
{"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
| 2024-08-16T15:20:40 |
11164566538424349069479453576456823770140823599248054645518269013925148656094043671054673947173707531961611432154356709656401999664017169856212689235333539
|
PO_1116456653842434906947945
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_db_875_10"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10196650321529272495454643807220710892607998980470034904885653070288739811451079148218505838689680826159669738392746275763353151299503499477825495791274805
|
CO_1019665032152927249545464
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
5.3819169998168945,
0
],
[
0,
-1.481261968612671,
4.937539100646973
]
] |
[
[
1.7506450414657593,
4.136791229248047,
3.857142925262451
],
[
4.2963151931762695,
4.742524147033691,
0.25736701488494873
],
[
0.9344559907913208,
3.1442511081695557,
1.333178997039795
],
[
1.8662199974060059,
0.2546519935131073,
1.4934279918670654
],
[
3.393834114074707,
0.6589869856834412,
4.836773872375488
],
[
3.282197952270508,
2.283071994781494,
2.546276092529297
],
[
4.340491771697998,
-0.5470809936523438,
2.7671470642089844
],
[
0.7556080222129822,
1.7194260358810425,
3.646353006362915
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
587986555056246219141394007404649949587165830267915211961171945488129570742624215435844231214876004998641695368149577408717791863027551459789709909554035
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.4396475553512573,
-0.00212309998460114,
-0.09862914681434631
],
[
-0.5189564228057861,
0.9458706378936768,
-1.1835031509399414
],
[
-0.0025604399852454662,
-1.105614185333252,
-0.19910401105880737
],
[
-0.1562519520521164,
-0.17426438629627228,
0.2865777313709259
],
[
-0.35888105630874634,
0.6932262182235718,
0.3361528813838959
],
[
1.0062837600708008,
0.5487741827964783,
0.47529998421669006
],
[
0.4813551902770996,
0.7071012258529663,
1.041078805923462
],
[
-0.011325109750032425,
-1.6129518747329712,
-0.6580535769462585
]
] | null |
[
[
-24.672138214111328,
0.398824006319046,
1.4876430034637451
],
[
0.398824006319046,
-17.1201229095459,
1.686926007270813
],
[
1.4876430034637451,
1.686926007270813,
-11.07275390625
]
] | true | null | null | -94.79895 | null | 1.09071 | 1.742061 |
{"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
| 2024-08-16T15:13:31 |
6814956141801783876439216926350905777717354203521414146537259824246301963853849513821963727971995235400497923814763826540923735880911623255126885523801409
|
PO_6814956141801783876439216
|
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
|
MD_8097482567437995173613322
| null |
[
"Re_iter2_sc_elastic_B222_dist03_9_875_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10221682873796095252455542321714867401377954864661685377676234124266063173051502730134317189952661107166664447964269024877410036963122952152751541262223542
|
CO_1022168287379609525245554
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
0.0641779974102974,
0.09599900245666504,
4.544303894042969
],
[
0.049681998789310455,
0.060054998844861984,
13.425230026245117
],
[
1.7046680450439453,
2.034156084060669,
4.5295090675354
],
[
1.6810929775238037,
2.0927510261535645,
13.462959289550781
],
[
1.7073990106582642,
-1.9166979789733887,
4.538280010223389
],
[
1.6632020473480225,
-1.9426729679107666,
13.431697845458984
],
[
2.8320159912109375,
0.024617999792099,
4.536344051361084
],
[
2.8145558834075928,
0.0842830017209053,
13.469356536865234
],
[
1.4620100259780884,
-0.7843530178070068,
6.810469150543213
],
[
1.459488034248352,
-0.632938027381897,
15.436850547790527
],
[
2.806565046310425,
1.575566053390503,
6.730123043060303
],
[
2.922226905822754,
1.6347570419311523,
15.42512035369873
],
[
2.8430368900299072,
-3.1416749954223633,
6.784318923950195
],
[
2.8317739963531494,
-3.0392370223999023,
15.452006340026855
],
[
4.121300220489502,
-0.7924550175666809,
6.81448221206665
],
[
4.1713480949401855,
-0.8098809719085693,
15.391585350036621
],
[
0.08324100077152252,
0.06356599926948547,
0.4332819879055023
],
[
0.054051000624895096,
0.05741500109434128,
8.97703742980957
],
[
1.6365180015563965,
2.0847420692443848,
0.38104599714279175
],
[
1.6750930547714233,
2.035989999771118,
8.999564170837402
],
[
1.7664999961853027,
-1.9761669635772705,
0.32981398701667786
],
[
1.7135930061340332,
-1.9446239471435547,
9.00960922241211
],
[
2.850364923477173,
0.07206200063228607,
0.3250040113925934
],
[
2.80269193649292,
0.08624400198459625,
8.995634078979492
],
[
1.462710976600647,
0.8551660180091858,
2.350944995880127
],
[
1.5088659524917603,
0.8524799942970276,
11.252820014953613
],
[
2.8277859687805176,
3.197909116744995,
2.319791078567505
],
[
2.833789110183716,
3.1775999069213867,
11.224296569824219
],
[
2.8692219257354736,
-1.4880460500717163,
2.2988219261169434
],
[
2.8732450008392334,
-1.4938019514083862,
11.269109725952148
],
[
4.1155171394348145,
0.8310930132865906,
2.303363084793091
],
[
4.17940616607666,
0.8504359722137451,
11.287660598754883
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8355015164088162619808577946922121897393486917604629916909157753254007791802088445689182306848534501827289162023281748116412748141150239959061119996887732
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.7212131023406982,
-1.4285798072814941,
0.42295950651168823
],
[
5.367406845092773,
0.8651360273361206,
-7.8139872550964355
],
[
-1.5149097442626953,
4.240705490112305,
0.4109126627445221
],
[
-3.605107069015503,
2.9094245433807373,
-7.596311092376709
],
[
-2.717482328414917,
-4.123112678527832,
0.12708088755607605
],
[
-0.9808428287506104,
-3.256843090057373,
-6.551489353179932
],
[
0.8054248690605164,
0.7919204831123352,
0.7438733577728271
],
[
-0.06194018945097923,
-0.784065306186676,
-6.234668731689453
],
[
5.959587097167969,
1.2424681186676025,
-0.5965279936790466
],
[
0.8492643237113953,
5.531562805175781,
-34.46505355834961
],
[
1.9218155145645142,
-5.679771423339844,
0.5501118302345276
],
[
4.968261241912842,
-5.181856632232666,
-33.28365707397461
],
[
-0.7483114004135132,
7.253337383270264,
-0.3790273666381836
],
[
1.6879297494888306,
4.86920690536499,
-39.86864471435547
],
[
-6.434541702270508,
0.17160536348819733,
-0.9426687955856323
],
[
-8.510899543762207,
-1.9743940830230713,
-33.108055114746094
],
[
4.38897180557251,
-1.939664363861084,
35.94274139404297
],
[
2.943044900894165,
-0.5887018442153931,
1.337044358253479
],
[
-1.6237431764602661,
3.5499701499938965,
34.63386917114258
],
[
-1.4418662786483765,
4.3346991539001465,
0.21456728875637054
],
[
-2.687082290649414,
-3.0739219188690186,
35.9345703125
],
[
-2.593406915664673,
-3.271113634109497,
0.3998987674713135
],
[
0.28463050723075867,
0.2707909047603607,
29.081064224243164
],
[
1.245223879814148,
-1.2144840955734253,
0.4257556200027466
],
[
6.030941009521484,
-2.757500648498535,
7.157961368560791
],
[
5.281683444976807,
-2.2122671604156494,
-0.5230967402458191
],
[
1.5209296941757202,
-8.707941055297852,
8.40847396850586
],
[
1.1043577194213867,
-5.8547492027282715,
-0.724288284778595
],
[
-0.1098654717206955,
5.644144535064697,
9.101675987243652
],
[
0.05377117916941643,
5.821911334991455,
-0.6951476335525513
],
[
-7.0717878341674805,
3.682161808013916,
9.48320198059082
],
[
-7.032624244689941,
0.869939386844635,
-1.5928287506103516
]
] | null |
[
[
558.6224975585938,
-5.243926048278809,
1.5342659950256348
],
[
-5.243926048278809,
599.3240966796875,
-2.1806840896606445
],
[
1.5342659950256348,
-2.1806840896606445,
516.358154296875
]
] | true | null | null | -269.248993 | null | 13.60923 | 40.200337 |
{"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
| 2024-08-16T14:34:18 |
6190397760598573684794897875172614420015568053704975594168844658465140406863772044715434113647408343025775329111044969644665064785723093227373273205367877
|
PO_6190397760598573684794897
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_9_9",
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_9_28"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10223939999101604750584005815456962177175027935748395532328071119403520996129595710646703850846740697886868094513449489490352413475068815038460347747268951
|
CO_1022393999910160475058400
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
4.88169002532959,
0.0033939999993890524,
0.0004830000107176602
],
[
-0.0006009999779053032,
1.606050968170166,
2.2545549869537354
],
[
0.20525400340557098,
4.814815044403076,
0.0012009999481961131
],
[
2.7814290523529053,
1.609876036643982,
2.2523438930511475
],
[
4.170990943908691,
2.3881139755249023,
8.999869346618652
],
[
-1.3850549459457397,
3.9983479976654053,
2.2956199645996094
],
[
1.3921769857406616,
2.434345006942749,
0.00015300000086426735
],
[
1.3841240406036377,
4.004917144775391,
2.27229905128479
],
[
2.779633045196533,
4.812848091125488,
4.499907970428467
],
[
-0.0019660000689327717,
1.604753017425537,
6.7457098960876465
],
[
0.0007009999826550484,
4.813745975494385,
4.500456809997559
],
[
2.7822020053863525,
1.6098179817199707,
6.748189926147461
],
[
-1.3894469738006592,
2.4078540802001953,
4.499409198760986
],
[
-1.385105013847351,
3.9970760345458984,
6.703702926635742
],
[
1.3907229900360107,
2.4074349403381348,
4.499920845031738
],
[
1.3844000101089478,
4.006711006164551,
6.729024887084961
],
[
1.1588499546051025,
0.02587899938225746,
8.997152328491211
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1437625989825738066421534391951617893152449113732752030154484539278170298030194033495290023275387007189442604053997955952924188021927073855162241634911816
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.20099619030952454,
0.2932880222797394,
0.05571731925010681
],
[
-0.16796831786632538,
-0.15574201941490173,
0.11519044637680054
],
[
3.1362082958221436,
-0.2793310880661011,
0.05648805946111679
],
[
0.11912821233272552,
0.3776805102825165,
0.24101902544498444
],
[
-0.40670835971832275,
0.2743999660015106,
0.005476179998368025
],
[
0.03600221872329712,
-1.1079902648925781,
3.534013032913208
],
[
0.07022787630558014,
1.2423819303512573,
-0.0021673899609595537
],
[
-0.10679607838392258,
-0.7884335517883301,
3.1042094230651855
],
[
-0.09157353639602661,
-0.30522963404655457,
0.000976879964582622
],
[
-0.1421506553888321,
-0.13279291987419128,
-0.11921852827072144
],
[
0.09138833731412888,
-0.17927302420139313,
-0.007326330058276653
],
[
0.09275362640619278,
0.3787463903427124,
-0.23535415530204773
],
[
0.02372146025300026,
0.06567647308111191,
-0.005976689979434013
],
[
0.049875590950250626,
-1.1215118169784546,
-3.5752313137054443
],
[
-0.07771848887205124,
-0.01394542958587408,
0.006345020141452551
],
[
-0.11257527768611908,
-0.819121241569519,
-3.1111910343170166
],
[
-2.7147293090820312,
2.271310806274414,
-0.06302151083946228
]
] | null |
[
[
144.87294006347656,
0.22274699807167053,
0.00046800001291558146
],
[
0.22274699807167053,
44.081275939941406,
0.06233000010251999
],
[
0.00046800001291558146,
0.06233000010251999,
28.831247329711914
]
] | true | null | null | -188.606171 | null | 1.454823 | 3.74734 |
{"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
| 2024-08-16T15:22:09 |
10943119530707191616859581446408891323190955203652023707696882096164740822770069605362363318559751506622221526639982961982087340792734012063621664291395051
|
PO_1094311953070719161685958
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_crowdionB_0",
"Re_iter0_T875_0_mp-8_interstitials_HCP2_crowdionB_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10245025655093693066519201125736117590057207695131924602702369226282413124597698058589434444473795058048468556062158040549691545692064598912958110207562061
|
CO_1024502565509369306651920
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
0.001247999956831336,
1.73717200756073,
2.3289129734039307
],
[
0.028505999594926834,
4.802143096923828,
0.0037609999999403954
],
[
2.74767804145813,
1.6430779695510864,
2.279352903366089
],
[
-1.397807002067566,
2.4288880825042725,
0.016352999955415726
],
[
-1.2960439920425415,
3.9485321044921875,
2.325800895690918
],
[
1.4158300161361694,
2.4332311153411865,
8.988807678222656
],
[
1.3089540004730225,
3.97332501411438,
2.34450101852417
],
[
2.7447359561920166,
4.796994209289551,
4.514243125915527
],
[
-0.02805599942803383,
1.7057850360870361,
6.658483982086182
],
[
-0.022443000227212906,
4.764960765838623,
4.505080223083496
],
[
2.771843910217285,
1.5911450386047363,
6.7572021484375
],
[
-1.3738969564437866,
2.417296886444092,
4.498130798339844
],
[
-1.2835270166397095,
3.93831205368042,
6.646595001220703
],
[
1.4167840480804443,
2.389954090118408,
4.502199172973633
],
[
1.3168890476226807,
3.9410550594329834,
6.652781009674072
],
[
-0.019669000059366226,
0.050967998802661896,
0.9580720067024231
],
[
2.788975954055786,
4.798241138458252,
8.01972484588623
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10171772548791271620449224971465454465377239167605354517602473173191782573304595110613636426673871252046174353885844822896428255704994784720850445452691076
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.049888189882040024,
3.4321367740631104,
4.34291410446167
],
[
-0.3853491544723511,
0.39724886417388916,
0.12431897968053818
],
[
0.357955664396286,
-0.5203045010566711,
0.016863839700818062
],
[
0.021671220660209656,
-0.23375512659549713,
-0.06034345179796219
],
[
2.2019691467285156,
-1.1538993120193481,
3.4276342391967773
],
[
-0.14326149225234985,
-0.4079992175102234,
0.12721893191337585
],
[
-2.778380870819092,
-1.7175798416137695,
3.8436338901519775
],
[
0.374463826417923,
0.34134441614151,
-0.35893189907073975
],
[
0.23000463843345642,
3.3125240802764893,
-3.901320695877075
],
[
0.23068088293075562,
2.1033692359924316,
-0.2299416959285736
],
[
0.008145510219037533,
-0.035324569791555405,
-0.4080886244773865
],
[
-1.5147751569747925,
-1.2237180471420288,
-0.13593356311321259
],
[
2.6900734901428223,
-1.5775412321090698,
-3.3838863372802734
],
[
0.8924071192741394,
-0.9111135005950928,
0.21543213725090027
],
[
-3.264936685562134,
-1.7775706052780151,
-4.017217636108398
],
[
0.3712431788444519,
0.01647597923874855,
2.4333558082580566
],
[
0.6583055853843689,
-0.04429560899734497,
-2.0356287956237793
]
] | null |
[
[
47.68069839477539,
-0.797510027885437,
-0.4025590121746063
],
[
-0.797510027885437,
49.9334602355957,
1.831176996231079
],
[
-0.4025590121746063,
1.831176996231079,
99.8125991821289
]
] | true | null | null | -196.494568 | null | 2.524133 | 5.535608 |
{"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
| 2024-08-16T14:35:09 |
7494952950204244832463125936473553069791611193141083702435227601132701235535772864956988047516097273857205564991775791718738590943965632948847511868307775
|
PO_7494952950204244832463125
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_db_9",
"Re_iter0_T875_0_mp-8_interstitials_HCP2_db_26",
"Re_iter0_T875_0_mp-8_interstitials_HCP2_db_28"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10260591497590066393618817165125529255828460722872811826153364810145575080933369237976028369293260691339164770753117393702898959355995538252616627451542951
|
CO_1026059149759006639361881
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
5.47847318649292,
0
],
[
0,
0,
7.826389789581299
]
] |
[
[
0.013873999938368797,
2.4080379009246826,
1.9334709644317627
],
[
0.05643700063228607,
2.3293089866638184,
5.9150872230529785
],
[
0.06587599962949753,
5.068844795227051,
2.082401990890503
],
[
0.1347150057554245,
5.068869113922119,
6.00152587890625
],
[
3.971889019012451,
2.2675020694732666,
1.966433048248291
],
[
4.1254048347473145,
2.1732139587402344,
6.040005207061768
],
[
3.86388897895813,
4.9153947830200195,
2.0869929790496826
],
[
3.7948520183563232,
4.83729887008667,
5.92336893081665
],
[
7.715260028839111,
0.9828699827194214,
0.025158999487757683
],
[
7.7905378341674805,
1.0058209896087646,
4.036890029907227
],
[
7.583127021789551,
3.711513042449951,
0.13665099442005157
],
[
0.19394800066947937,
3.63653302192688,
3.985521078109741
],
[
3.6732630729675293,
0.7251629829406738,
0.019019000232219696
],
[
4.063844203948975,
0.764752984046936,
4.007144927978516
],
[
3.9148290157318115,
3.434009075164795,
7.795495986938477
],
[
3.9392731189727783,
3.5717289447784424,
4.077363014221191
],
[
1.8149820566177368,
2.3344860076904297,
7.49406623840332
],
[
2.0339200496673584,
2.1017730236053467,
3.6457509994506836
],
[
1.8421109914779663,
4.932951927185059,
7.587876796722412
],
[
1.9910420179367065,
4.862943172454834,
3.711545944213867
],
[
5.54903507232666,
1.978559970855713,
0.052108000963926315
],
[
5.945342063903809,
2.430284023284912,
3.988100051879883
],
[
5.690083980560303,
5.02774715423584,
0.13460400700569153
],
[
5.932127952575684,
5.0500922203063965,
4.068943023681641
],
[
1.88720703125,
1.0314619541168213,
1.657060980796814
],
[
2.048401117324829,
0.9022740125656128,
5.524959087371826
],
[
1.976613998413086,
3.6218910217285156,
1.7273939847946167
],
[
2.0663928985595703,
3.6014769077301025,
5.669413089752197
],
[
5.916966915130615,
0.9245190024375916,
2.0862369537353516
],
[
5.960174083709717,
0.846580982208252,
5.782557010650635
],
[
5.86000919342041,
3.7008419036865234,
2.1210720539093018
],
[
5.980423927307129,
3.6679370403289795,
6.111620903015137
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3675367094726308956821486311215838078748300441341424822912095002905951121598995346993442461314165849802925777767143798773333223797248786600038448599939698
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.556420922279358,
-3.7453699111938477,
4.054040908813477
],
[
-0.4419737756252289,
0.31623199582099915,
2.810993194580078
],
[
0.21278925240039825,
0.4182196259498596,
-1.2261345386505127
],
[
-0.09560540318489075,
-2.700244426727295,
-2.4423747062683105
],
[
-1.5248165130615234,
-2.1829590797424316,
4.183259010314941
],
[
-5.478755474090576,
-3.207019567489624,
-7.877363204956055
],
[
0.39969757199287415,
2.889115810394287,
-3.2487356662750244
],
[
8.84908676147461,
7.14728307723999,
3.0591020584106445
],
[
-1.1031447649002075,
-1.839355707168579,
2.1131367683410645
],
[
2.784935712814331,
-2.946469306945801,
-3.7516982555389404
],
[
0.7681005001068115,
-1.4464809894561768,
-2.546114921569824
],
[
-4.674724578857422,
-0.29968371987342834,
0.6605888605117798
],
[
-3.8223860263824463,
1.0260413885116577,
2.3339672088623047
],
[
-3.0934691429138184,
5.592431545257568,
-1.2999706268310547
],
[
-5.108245849609375,
9.147680282592773,
6.060801982879639
],
[
0.1451425552368164,
-3.373911142349243,
-4.155553340911865
],
[
0.03321760147809982,
-1.7681884765625,
3.0930306911468506
],
[
1.9323033094406128,
3.0849268436431885,
-1.2253568172454834
],
[
-2.199202537536621,
-0.4685101807117462,
2.73175048828125
],
[
1.1177359819412231,
7.209057807922363,
-3.3496556282043457
],
[
10.553988456726074,
2.9888522624969482,
2.3057096004486084
],
[
-1.0086932182312012,
-0.9561176300048828,
1.992484450340271
],
[
-1.3348853588104248,
1.7665090560913086,
-0.05282454937696457
],
[
3.2471792697906494,
-8.593802452087402,
-3.74625563621521
],
[
2.6688311100006104,
-4.8004374504089355,
-0.7160748839378357
],
[
0.5155718326568604,
1.424118995666504,
4.706705093383789
],
[
0.7487348914146423,
-0.059198491275310516,
-2.6135923862457275
],
[
-3.548466444015503,
-4.412728786468506,
-3.5843148231506348
],
[
0.7351507544517517,
-1.1148813962936401,
2.398198127746582
],
[
0.8174968361854553,
0.5723926424980164,
6.838618278503418
],
[
0.661444902420044,
-0.08649680763483047,
-5.02377986907959
],
[
-1.200574278831482,
0.4188232123851776,
-2.4824929237365723
]
] | null |
[
[
634.13232421875,
-4.538677215576172,
6.582701206207275
],
[
-4.538677215576172,
596.8331298828125,
3.0004448890686035
],
[
6.582701206207275,
3.0004448890686035,
657.7379760742188
]
] | true | null | null | -283.520721 | null | 5.368828 | 12.10403 |
{"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
| 2024-08-16T14:12:56 |
9731414383387426703516628717785461998471047300486694669320316733046787905565654526312330492546794581732754844892524030664577811745345448931328678866107588
|
PO_9731414383387426703516628
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_3_3500_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1027773660548207185093497131287690081366763557614939467975759476024845917417780520764101804813817256812758228878384934286134783729262521915608911891611573
|
CO_1027773660548207185093497
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.143413066864014,
0,
0
],
[
0,
7.143413066864014,
0
],
[
0,
0,
7.143413066864014
]
] |
[
[
0.1906840056180954,
0.1787090003490448,
0.16602499783039093
],
[
0.17424100637435913,
0.13297900557518005,
3.9970591068267822
],
[
0.15556199848651886,
3.977863073348999,
0.13367199897766113
],
[
0.0757249966263771,
3.99332594871521,
3.9364559650421143
],
[
3.984844923019409,
0.16259300708770752,
0.14959000051021576
],
[
3.956254005432129,
0.08985300362110138,
3.9874560832977295
],
[
3.9469220638275146,
3.9766550064086914,
0.12462999671697617
],
[
3.92720890045166,
3.9611499309539795,
3.965256929397583
],
[
0.07115799933671951,
1.9997559785842896,
2.0404109954833984
],
[
0.15568900108337402,
2.0300769805908203,
5.837346076965332
],
[
0.15616700053215027,
5.8768630027771,
2.063823938369751
],
[
0.19248899817466736,
5.7804388999938965,
5.804716110229492
],
[
3.9390358924865723,
1.9946630001068115,
2.033337116241455
],
[
3.9350030422210693,
2.0462288856506348,
5.875724792480469
],
[
4.0133161544799805,
5.840187072753906,
2.0414578914642334
],
[
3.987109899520874,
5.85382080078125,
5.830513000488281
],
[
2.042362928390503,
0.056922998279333115,
2.0475499629974365
],
[
2.0454421043395996,
0.1605609953403473,
5.84581995010376
],
[
1.9799120426177979,
3.936126947402954,
2.0675570964813232
],
[
2.0136849880218506,
3.99128794670105,
5.91548490524292
],
[
5.846538066864014,
0.162199005484581,
2.0377960205078125
],
[
5.777587890625,
0.18336699903011322,
5.764947891235352
],
[
5.933335781097412,
3.9936819076538086,
1.986991047859192
],
[
5.79417085647583,
4.00446081161499,
5.829583168029785
],
[
2.0294599533081055,
2.0306339263916016,
0.1009100005030632
],
[
2.0452120304107666,
2.049813985824585,
3.927298069000244
],
[
2.052704095840454,
5.876139163970947,
0.18448999524116516
],
[
2.069549083709717,
5.92028284072876,
3.9909520149230957
],
[
5.838648796081543,
2.0002920627593994,
0.11853700131177902
],
[
5.884487152099609,
2.0658700466156006,
3.952903985977173
],
[
5.800967216491699,
5.836495876312256,
0.2165299952030182
],
[
5.822963237762451,
5.8429718017578125,
3.9766221046447754
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4646916327941471161170931302545114924947604273621384572735829900245798826103208667608538030291828656751436524166891630101866933005706039681799701005946412
| 1 |
VASP
|
DFT-PBE
| null |
[
[
11.728670120239258,
12.574806213378906,
11.712501525878906
],
[
11.190386772155762,
13.078043937683105,
-3.2648093700408936
],
[
10.47146224975586,
-3.6753735542297363,
11.311781883239746
],
[
8.848350524902344,
-3.367635488510132,
-1.3123493194580078
],
[
-3.2570743560791016,
11.918951988220215,
12.855759620666504
],
[
-2.026158332824707,
9.790749549865723,
-4.183431148529053
],
[
-2.02349853515625,
-2.7325894832611084,
8.23622989654541
],
[
-2.433196544647217,
-2.6025960445404053,
-2.7542495727539062
],
[
8.976534843444824,
3.4436111450195312,
1.7357807159423828
],
[
11.621153831481934,
3.3174033164978027,
-12.462669372558594
],
[
12.007499694824219,
-12.359976768493652,
1.597446322441101
],
[
11.634164810180664,
-10.55427074432373,
-11.256598472595215
],
[
-2.3319034576416016,
3.013653039932251,
2.413156032562256
],
[
-2.047910451889038,
2.5194177627563477,
-7.9882707595825195
],
[
-3.3762996196746826,
-7.502155303955078,
2.2145485877990723
],
[
-3.925110101699829,
-13.20973014831543,
-10.455090522766113
],
[
3.3356637954711914,
9.55557918548584,
2.3654062747955322
],
[
2.0297117233276367,
11.836203575134277,
-11.693568229675293
],
[
2.8108835220336914,
-2.2131943702697754,
2.0983643531799316
],
[
3.446753740310669,
-2.85683012008667,
-8.743464469909668
],
[
-12.902294158935547,
12.06648063659668,
3.015089750289917
],
[
-9.414102554321289,
12.011146545410156,
-10.136507987976074
],
[
-8.923116683959961,
-3.5817840099334717,
2.9823362827301025
],
[
-10.623044967651367,
-4.20529842376709,
-10.21816349029541
],
[
2.2471024990081787,
2.661175489425659,
8.87081527709961
],
[
2.14556884765625,
2.4142236709594727,
-2.2422475814819336
],
[
2.226672410964966,
-12.961037635803223,
10.75640869140625
],
[
1.381401777267456,
-9.86921215057373,
-2.5791165828704834
],
[
-12.061810493469238,
4.4075026512146,
12.136110305786133
],
[
-7.925379276275635,
1.5328989028930664,
-1.9503731727600098
],
[
-11.287431716918945,
-12.729570388793945,
10.355730056762695
],
[
-11.543708801269531,
-11.720967292785645,
-3.4166977405548096
]
] | null |
[
[
534.388916015625,
5.42190408706665,
-4.430370807647705
],
[
5.42190408706665,
530.6624145507812,
3.646225929260254
],
[
-4.430370807647705,
3.646225929260254,
535.4722900390625
]
] | true | null | null | -296.717438 | null | 12.960145 | 20.805532 |
{"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
| 2024-08-16T14:45:23 |
7252300601963172622772555154786031597354726435231047437339856613064332217748168749492316926517034858012468262713549494345942595590958560068198206856494271
|
PO_7252300601963172622772555
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T875_3_mp-8642_elastic_B222_dist03_7_4",
"Re_iter0_T875_3_mp-8642_elastic_B222_dist03_7_15"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10279176560750461116682812046686288397810714222543935773303366751933734724725919274683024855387428349623182765569160459244358420287318206553245252729364969
|
CO_1027917656075046111668281
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
4.236908912658691,
2.0957539081573486,
1.7005679607391357
],
[
1.5029070377349854,
1.835121989250183,
1.467890977859497
],
[
0.06221599876880646,
2.5785059928894043,
4.362578868865967
],
[
2.944650888442993,
1.8240710496902466,
8.289396286010742
],
[
2.3537371158599854,
4.498441219329834,
1.3193730115890503
],
[
4.271719932556152,
1.549625039100647,
6.347637176513672
],
[
0.4488309919834137,
3.8056540489196777,
2.4682769775390625
],
[
4.346286773681641,
0.4639799892902374,
3.9907259941101074
],
[
1.2904260158538818,
1.9193569421768188,
6.162920951843262
],
[
1.4584579467773438,
0.38568300008773804,
3.832524061203003
],
[
-0.4184730052947998,
4.6159868240356445,
0.5189509987831116
],
[
3.0613300800323486,
2.794887065887451,
3.543839931488037
],
[
-0.15666399896144867,
4.597805023193359,
5.997888088226318
],
[
2.986943006515503,
3.777168035507202,
5.923314094543457
],
[
1.367171049118042,
3.7196950912475586,
8.338319778442383
],
[
-0.04052700102329254,
1.6211479902267456,
8.745399475097656
],
[
-1.9159289598464966,
4.4631028175354,
7.990397930145264
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5297258224859201132878021330772692971221971726342779879629452655639843575836666624781873503441625928416192465554766542553313623215251280099084568218671475
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.4742001295089722,
-0.5332556962966919,
0.4652085602283478
],
[
2.1516566276550293,
0.41636598110198975,
5.05251407623291
],
[
-1.2395776510238647,
1.5668680667877197,
-1.9737064838409424
],
[
-0.10816674679517746,
0.3193546235561371,
0.18809100985527039
],
[
6.026724338531494,
0.7280247211456299,
3.682797908782959
],
[
1.7190778255462646,
1.081674337387085,
-1.4115326404571533
],
[
-2.4997167587280273,
0.23983055353164673,
1.3692243099212646
],
[
0.38423144817352295,
-0.6149759888648987,
1.1260453462600708
],
[
1.243769884109497,
-1.6695470809936523,
3.252300262451172
],
[
-0.22339561581611633,
-0.7454186677932739,
-0.2263634204864502
],
[
0.6512657403945923,
-0.9741296172142029,
4.553473949432373
],
[
-3.558274269104004,
0.5395005345344543,
2.075859546661377
],
[
3.048551559448242,
-1.9507259130477905,
1.2997891902923584
],
[
-3.040864944458008,
0.47224000096321106,
-4.11067533493042
],
[
-1.7523672580718994,
-0.10004697740077972,
-5.794878005981445
],
[
-2.405787467956543,
3.577540636062622,
-6.079129219055176
],
[
1.0770334005355835,
-2.353379964828491,
-3.468963861465454
]
] | null |
[
[
88.66385650634766,
0.3785240054130554,
1.9154620170593262
],
[
0.3785240054130554,
72.16696166992188,
13.02268123626709
],
[
1.9154620170593262,
13.02268123626709,
115.90723419189453
]
] | true | null | null | -191.048401 | null | 3.791471 | 7.452679 |
{"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
| 2024-08-16T15:12:19 |
124923585568497836478575508941567425145531308409349747565274887724617042045797666774374427824977067645057298760760676128662139829443885776377669172662969
|
PO_1249235855684978364785755
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_db_3500_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10280010361824849853732044152682827881428470631237931927847246344132507321655523277181415238909409126611146750305972319511809870764253516036643283817802070
|
CO_1028001036182484985373204
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-4.383397102355957,
0
],
[
2.5307559967041016,
4.383397102355957,
0
],
[
0,
0,
8.18478775024414
]
] |
[
[
1.4914820194244385,
-0.7487969994544983,
3.4898910522460938
],
[
1.579596996307373,
-0.7720929980278015,
7.7214579582214355
],
[
2.7907700538635254,
1.5729880332946777,
3.4785609245300293
],
[
2.85970401763916,
1.623005986213684,
7.799688816070557
],
[
2.797415018081665,
-3.0887110233306885,
3.431567907333374
],
[
2.793426990509033,
-3.0380430221557617,
7.692318916320801
],
[
4.144086837768555,
-0.7919899821281433,
3.4918570518493652
],
[
4.180325984954834,
-0.7156959772109985,
7.723266124725342
],
[
1.557392954826355,
0.9426959753036499,
1.2396219968795776
],
[
1.5430740118026733,
0.810509979724884,
5.71484899520874
],
[
2.8847920894622803,
3.194226026535034,
1.364251971244812
],
[
2.867888927459717,
3.1379380226135254,
5.703868865966797
],
[
2.879173994064331,
-1.475039005279541,
1.3046640157699585
],
[
2.8655240535736084,
-1.5036499500274658,
5.68051815032959
],
[
4.181789875030518,
0.8403609991073608,
1.3840630054473877
],
[
4.1004228591918945,
0.8341230154037476,
5.656876087188721
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2362983865400310119036445809820027192589607439234662739361458286602958383442632120373624188458888026809965088035486214220499547237303932266147337951706659
| 1 |
VASP
|
DFT-PBE
| null |
[
[
7.268309116363525,
0.8990641236305237,
1.5550698041915894
],
[
5.6176300048828125,
4.0003180503845215,
-7.098890781402588
],
[
0.5655746459960938,
-4.820327281951904,
1.380315899848938
],
[
0.1942548155784607,
-5.829946517944336,
-10.158747673034668
],
[
0.9392496347427368,
5.710306644439697,
3.4589431285858154
],
[
1.2726001739501953,
5.358231067657471,
-8.663473129272461
],
[
-6.891098499298096,
1.3431975841522217,
1.9169361591339111
],
[
-6.577513694763184,
1.242788314819336,
-7.376037120819092
],
[
6.021482944488525,
-5.156755447387695,
12.84963607788086
],
[
4.668154239654541,
-0.07458651810884476,
-4.326932430267334
],
[
0.45890796184539795,
-5.284761428833008,
10.458755493164062
],
[
-0.755448043346405,
-5.044779300689697,
-4.648815155029297
],
[
-1.16608464717865,
6.02529764175415,
10.216571807861328
],
[
-0.15797081589698792,
3.820403814315796,
-4.193197727203369
],
[
-7.383828163146973,
-1.097297191619873,
8.602550506591797
],
[
-4.074183940887451,
-1.0911492109298706,
-3.9723739624023438
]
] | null |
[
[
244.6989288330078,
1.653681993484497,
-1.0088109970092773
],
[
1.653681993484497,
232.0727081298828,
-5.739253997802734
],
[
-1.0088109970092773,
-5.739253997802734,
236.76942443847656
]
] | true | null | null | -161.130875 | null | 8.953744 | 15.098461 |
{"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
| 2024-08-16T14:57:03 |
9182609526893742653503302666147239163353999285744221769886418115037730271229287563859228958371320772217370035990539922216819885415670355325897176732543471
|
PO_9182609526893742653503302
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_11_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1033224032817280289964901039328001385102366992622535274894218635348302096113749898855031627381061700265124848846854322019996281937558109922152340347591834
|
CO_1033224032817280289964901
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
-0.03575100004673004,
1.7951940298080444,
2.408108949661255
],
[
0.020253999158740044,
4.801686763763428,
0.011629000306129456
],
[
2.7546730041503906,
1.6436630487442017,
2.275847911834717
],
[
-1.3938319683074951,
2.428067922592163,
0.00878200028091669
],
[
-1.2968189716339111,
3.9169681072235107,
2.34956693649292
],
[
1.4061449766159058,
2.4211630821228027,
8.9962739944458
],
[
1.3649729490280151,
4.004733085632324,
2.2919819355010986
],
[
2.747096061706543,
4.799255847930908,
4.514170169830322
],
[
-0.017077000811696053,
1.6392630338668823,
6.711240768432617
],
[
-0.022167999297380447,
4.770547866821289,
4.493775844573975
],
[
2.767307996749878,
1.5860979557037354,
6.754481792449951
],
[
-1.3777600526809692,
2.414273977279663,
4.518011093139648
],
[
-1.305037021636963,
3.9760019779205322,
6.673095226287842
],
[
1.4158090353012085,
2.388593912124634,
4.498316764831543
],
[
1.2394169569015503,
3.9222729206085205,
6.524400234222412
],
[
0.26028499007225037,
0.2846519947052002,
0.895937979221344
],
[
2.5324831008911133,
4.508644104003906,
8.12437915802002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9825665674660385119721727660862070514926413000914482415114632990866308235195685981818441003816512742411625454185881253070429527775311163765939448226992384
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.731150209903717,
2.4065093994140625,
3.9737350940704346
],
[
-0.42948779463768005,
0.2044118046760559,
0.3863843083381653
],
[
0.21221420168876648,
-0.4774513840675354,
-0.4109196662902832
],
[
0.24964426457881927,
-0.2027413249015808,
-0.3628546893596649
],
[
1.1005611419677734,
-1.0722593069076538,
2.8345513343811035
],
[
-0.5050690174102783,
-0.5134109854698181,
0.2556789517402649
],
[
-0.4100807309150696,
-0.20457203686237335,
1.4570831060409546
],
[
0.4240216314792633,
0.3284280300140381,
-0.3374997079372406
],
[
0.41795381903648376,
0.5356940627098083,
-1.5628999471664429
],
[
0.10563147068023682,
1.7805664539337158,
-1.0858409404754639
],
[
-0.11849402636289597,
-0.007870670408010483,
-0.11294887959957123
],
[
-1.3003638982772827,
-1.0063512325286865,
1.4727057218551636
],
[
1.3797754049301147,
-0.17506413161754608,
-2.1368815898895264
],
[
0.7763875722885132,
-0.9277197122573853,
-0.2687980532646179
],
[
-2.813410758972168,
-0.8588919639587402,
-3.635256767272949
],
[
2.717120409011841,
2.0604684352874756,
4.072654724121094
],
[
-1.0750081539154053,
-1.8697606325149536,
-4.538640975952148
]
] | null |
[
[
48.90637969970703,
2.1173110008239746,
7.71455717086792
],
[
2.1173110008239746,
50.76569366455078,
8.678004264831543
],
[
7.71455717086792,
8.678004264831543,
86.78137969970703
]
] | true | null | null | -197.645706 | null | 2.210617 | 5.31176 |
{"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
| 2024-08-16T14:55:32 |
5572182163919705120801821189488636693672551273152033857776796775891436769469676588900887081949162022307754164628239056177778579157844908753549944393860266
|
PO_5572182163919705120801821
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_dbP2_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10333820811495215889094992035979284092075167782270986649606256650447746663173377503079753008231006641996261299336006216450217198609794079059809682841025912
|
CO_1033382081149521588909499
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
7.826389789581299,
0
],
[
0,
0,
5.47847318649292
]
] |
[
[
7.8210320472717285,
2.0091629028320312,
2.278480052947998
],
[
0.0161530002951622,
1.960049033164978,
4.888872146606445
],
[
7.7674031257629395,
5.935480117797852,
2.2566120624542236
],
[
7.757881164550781,
5.901442050933838,
5.06600284576416
],
[
3.880405902862549,
1.9978280067443848,
2.142832040786743
],
[
3.9693920612335205,
2.1378629207611084,
5.059609889984131
],
[
3.817755937576294,
6.048940181732178,
2.342772960662842
],
[
3.831490993499756,
5.963267803192139,
4.967864990234375
],
[
7.759359836578369,
0.04672800004482269,
0.8740950226783752
],
[
7.767676830291748,
7.718413829803467,
3.6268959045410156
],
[
0.15000300109386444,
3.8756868839263916,
0.8725529909133911
],
[
0.07614099979400635,
3.9961559772491455,
3.650052070617676
],
[
3.994184970855713,
0.018716000020503998,
0.863431990146637
],
[
3.9213509559631348,
0.2037390023469925,
3.6887149810791016
],
[
3.988671064376831,
4.087912082672119,
0.9433140158653259
],
[
3.946500062942505,
4.055656909942627,
3.587620973587036
],
[
1.8937180042266846,
1.8383599519729614,
0.6743490099906921
],
[
1.9945670366287231,
1.7891730070114136,
3.646878957748413
],
[
1.9009699821472168,
5.736355781555176,
0.9360790252685547
],
[
1.8950090408325195,
5.762073993682861,
3.6959309577941895
],
[
5.884594917297363,
1.841567039489746,
0.8477190136909485
],
[
5.795695781707764,
2.0090980529785156,
3.6414170265197754
],
[
5.785736083984375,
5.843746185302734,
0.9212499856948853
],
[
5.815184116363525,
5.790715217590332,
3.5443179607391357
],
[
1.9058020114898682,
7.821086883544922,
2.1607940196990967
],
[
1.9524439573287964,
7.70896577835083,
4.954280853271484
],
[
1.9968039989471436,
3.8069870471954346,
2.293346881866455
],
[
2.0918519496917725,
3.850332021713257,
4.944206237792969
],
[
5.859255790710449,
0.004139999859035015,
2.325747013092041
],
[
5.8680877685546875,
7.753582954406738,
4.943451881408691
],
[
5.990335941314697,
3.7938671112060547,
2.2171499729156494
],
[
5.953166961669922,
3.91511607170105,
5.060042858123779
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3173245357255725585166259764018331161977892753660722794394738065565354254275503012408651310220416315409249093119943596552021187505773489810132985565785512
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5000478029251099,
-1.869537353515625,
1.3123760223388672
],
[
-3.7365100383758545,
1.1063669919967651,
-1.3350040912628174
],
[
0.8080689311027527,
-2.253422260284424,
-2.665175676345825
],
[
-1.4191843271255493,
-0.7207053303718567,
0.4153596758842468
],
[
-1.6237692832946777,
3.085893154144287,
0.6916700005531311
],
[
-2.34153151512146,
1.2984707355499268,
0.022791700437664986
],
[
-1.1428370475769043,
1.4767518043518066,
-0.6991084218025208
],
[
1.2673286199569702,
0.7936468124389648,
0.051643650978803635
],
[
0.45174410939216614,
0.9948606491088867,
-0.2909640371799469
],
[
4.067740440368652,
4.387404918670654,
0.1700034737586975
],
[
-0.4516221582889557,
1.1783146858215332,
-1.0397464036941528
],
[
-0.45996204018592834,
0.16594599187374115,
-0.05370451137423515
],
[
-2.3216707706451416,
2.120143175125122,
-0.543645441532135
],
[
-1.7581663131713867,
-0.39481183886528015,
-0.5734075307846069
],
[
-0.4882037043571472,
1.3031762838363647,
1.7040270566940308
],
[
4.877256870269775,
-2.359438896179199,
-2.14723539352417
],
[
1.3530076742172241,
1.352979302406311,
6.05816125869751
],
[
0.9490243792533875,
2.1721160411834717,
-1.6564857959747314
],
[
0.8958520889282227,
0.30599233508110046,
0.10081663727760315
],
[
-2.7527267932891846,
1.0103737115859985,
-4.234877586364746
],
[
1.715444803237915,
0.5231612324714661,
0.05986502021551132
],
[
0.04523354023694992,
-1.5229872465133667,
-0.22625672817230225
],
[
-1.8134992122650146,
0.26144975423812866,
1.2101517915725708
],
[
-0.6984055042266846,
-2.6130268573760986,
1.4015580415725708
],
[
1.9125981330871582,
-2.0339739322662354,
1.5065007209777832
],
[
-0.20283035933971405,
-3.1540367603302,
1.8827027082443237
],
[
1.6513081789016724,
-4.17893123626709,
-1.3284341096878052
],
[
0.24172955751419067,
-1.7812573909759521,
2.3683080673217773
],
[
-0.5414652824401855,
0.04170716926455498,
-0.30059877038002014
],
[
0.1647009551525116,
-1.114959478378296,
-0.6248408555984497
],
[
-0.07293146848678589,
1.2222973108291626,
-0.53309166431427
],
[
-0.07616446912288666,
-0.8040567636489868,
-0.7033678293228149
]
] | null |
[
[
606.8971557617188,
-4.878517150878906,
-0.6155700087547302
],
[
-4.878517150878906,
627.0794677734375,
2.2601990699768066
],
[
-0.6155700087547302,
2.2601990699768066,
604.7586059570312
]
] | true | null | null | -290.644653 | null | 2.715805 | 6.353149 |
{"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
| 2024-08-16T14:12:25 |
11475926802508502611238208597044037048020203869176742208776646776921400362006502709732623251338151497864284547313085167947879083653225238487027878004643480
|
PO_1147592680250850261123820
|
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
|
MD_4820518588507787498309475
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_5_875_17"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10341672187916835320512588168077180825781288867886466267694278245330019656084984854048979593853511749490016242846797528574745468973889725350701281186062069
|
CO_1034167218791683532051258
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
6.014289855957031,
0,
0
],
[
-1.679900050163269,
5.774911880493164,
0
],
[
0,
0,
8.942813873291016
]
] |
[
[
3.2103819847106934,
2.6128039360046387,
5.5793609619140625
],
[
4.293849945068359,
3.953289031982422,
3.8962759971618652
],
[
4.0080389976501465,
0.28291499614715576,
6.696844100952148
],
[
-0.38067400455474854,
2.950587034225464,
6.072946071624756
],
[
-0.8134250044822693,
3.736077070236206,
0.9901949763298035
],
[
1.2818440198898315,
3.9097230434417725,
4.775660037994385
],
[
0.10344599932432175,
1.986840009689331,
2.970724105834961
],
[
-0.2395170032978058,
1.920765995979309,
8.448247909545898
],
[
-0.6384750008583069,
5.3639678955078125,
7.779694080352783
],
[
3.1390469074249268,
3.049999952316284,
8.480430603027344
],
[
4.230527877807617,
5.717776775360107,
1.8132840394973755
],
[
2.3047120571136475,
5.370238780975342,
8.831742286682129
],
[
1.3213789463043213,
0.36697399616241455,
5.553161144256592
],
[
3.694243907928467,
1.4316060543060303,
2.0247819423675537
],
[
1.9582229852676392,
4.0517168045043945,
2.3473410606384277
],
[
4.675312042236328,
0.3824549913406372,
4.2246551513671875
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
227349543996253343190648134699068256195266263451715047502243253770098785691700955312928717523616873992801397536363781847275965412473075692079243175350413
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.640404224395752,
-1.7204896211624146,
1.865663766860962
],
[
0.4277786612510681,
0.19120828807353973,
-0.6472940444946289
],
[
-0.32609567046165466,
1.9385476112365723,
-2.541675329208374
],
[
-1.579306721687317,
-1.2129902839660645,
1.623242735862732
],
[
0.3353198766708374,
-1.6309051513671875,
1.2628915309906006
],
[
1.6641669273376465,
2.087420701980591,
-1.6757104396820068
],
[
1.2276369333267212,
2.8224880695343018,
0.48802733421325684
],
[
0.1380733996629715,
-1.8037277460098267,
-1.1085010766983032
],
[
0.20795074105262756,
-0.15238617360591888,
0.6083998084068298
],
[
1.0611542463302612,
-0.09139134734869003,
-0.45449814200401306
],
[
-0.4712408781051636,
0.5002210140228271,
-1.3012664318084717
],
[
-0.6080613136291504,
-0.8919640779495239,
3.31070876121521
],
[
-0.08113787323236465,
-0.7304462790489197,
-0.32125404477119446
],
[
-0.49614521861076355,
1.0644811391830444,
-0.6571987867355347
],
[
0.49450621008872986,
-0.1588333547115326,
-0.4055344760417938
],
[
-0.35452738404273987,
-0.2112378478050232,
-0.046033911406993866
]
] | null |
[
[
-38.99508285522461,
-3.485053062438965,
-3.576092004776001
],
[
-3.485053062438965,
-33.15349578857422,
-6.450758934020996
],
[
-3.576092004776001,
-6.450758934020996,
-19.27433204650879
]
] | true | null | null | -177.171844 | null | 1.879856 | 3.482259 |
{"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
| 2024-08-16T15:13:59 |
12153835671994246163401073432615670893770730982172865509908689131130039199463232080564176171578602410576717615203432436856607749519579697664508051132410034
|
PO_1215383567199424616340107
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_0_3500_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10345786476209147031880086797869487687579302576363282873376284369904925114511675245244560223859095383045439217872495064758657308592018197796430982748747005
|
CO_1034578647620914703188008
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
7.826389789581299,
0
],
[
-2.347917079925537,
0,
7.826389789581299
]
] |
[
[
2.345468044281006,
0.16564099490642548,
1.8135950565338135
],
[
4.163731098175049,
1.779670000076294,
4.111672878265381
],
[
2.0469579696655273,
5.969595909118652,
2.8593719005584717
],
[
2.952402114868164,
4.154452800750732,
5.306372165679932
],
[
6.448126792907715,
2.9362690448760986,
3.306631088256836
],
[
0.9192219972610474,
0.44009000062942505,
6.961069107055664
],
[
5.697914123535156,
4.499331951141357,
1.5048450231552124
],
[
5.770459175109863,
6.974917888641357,
5.333497047424316
],
[
-0.7284899950027466,
5.958018779754639,
7.021766185760498
],
[
0.5328289866447449,
1.879446029663086,
1.8977869749069214
],
[
-0.5343949794769287,
2.745527982711792,
7.44826078414917
],
[
1.1300469636917114,
3.564578056335449,
3.4152920246124268
],
[
4.199528217315674,
1.7627650499343872,
1.3794009685516357
],
[
6.038274765014648,
0.12383799999952316,
3.1115059852600098
],
[
5.1448798179626465,
3.322685956954956,
5.95021390914917
],
[
4.49990701675415,
4.9206390380859375,
3.731779098510742
],
[
2.003117084503174,
2.685900926589966,
6.726625919342041
],
[
-0.5653989911079407,
1.4767470359802246,
5.1526360511779785
],
[
1.7647680044174194,
5.4173359870910645,
7.2214531898498535
],
[
3.3380250930786133,
6.814751148223877,
4.450078010559082
],
[
6.317724227905273,
2.190622091293335,
0.35456299781799316
],
[
1.7632499933242798,
1.5265369415283203,
4.497042179107666
],
[
4.211040019989014,
5.561617851257324,
7.183128833770752
],
[
0.9293969869613647,
6.778694152832031,
4.991113185882568
],
[
4.755214214324951,
7.249626159667969,
0.9050899744033813
],
[
-1.9841909408569336,
0.5856450200080872,
7.443260192871094
],
[
3.144078016281128,
3.9870688915252686,
1.4363869428634644
],
[
0.39422500133514404,
4.417569160461426,
0.8275759816169739
],
[
-0.0812859982252121,
7.275504112243652,
1.4705760478973389
],
[
3.5958359241485596,
0.4001530110836029,
6.474213123321533
],
[
-0.6093209981918335,
5.513766765594482,
3.2554008960723877
],
[
-0.5567950010299683,
4.316824913024902,
5.506434917449951
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1621056207353028990825077058909028764719148866021041399593797217622227508053898579248409969651159229381519673672159115219840060617437426074144399920398447
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.8450596928596497,
0.9000723361968994,
-0.43347790837287903
],
[
0.9106749296188354,
-0.07042905688285828,
-0.7265129685401917
],
[
-3.182645797729492,
-4.533702373504639,
-5.2361578941345215
],
[
-2.276423215866089,
2.164511203765869,
-2.6018295288085938
],
[
-2.0222692489624023,
-0.650669276714325,
-1.1742912530899048
],
[
-1.4728316068649292,
-1.602858066558838,
2.3288700580596924
],
[
-2.3048903942108154,
0.24061843752861023,
-1.8268829584121704
],
[
0.3772221505641937,
-0.9386231899261475,
-1.7565350532531738
],
[
-0.1754383146762848,
2.936645030975342,
6.1706743240356445
],
[
0.14361536502838135,
0.13434123992919922,
1.2565505504608154
],
[
1.0311033725738525,
-1.0046870708465576,
1.7721973657608032
],
[
0.741914689540863,
2.6468286514282227,
0.7861868739128113
],
[
-0.13852688670158386,
2.050584077835083,
2.839231014251709
],
[
-0.8420490622520447,
1.73210608959198,
-1.0847653150558472
],
[
-0.8386319875717163,
-2.470515489578247,
0.7687936425209045
],
[
3.450411796569824,
-1.2607308626174927,
-2.3431434631347656
],
[
-2.2689626216888428,
0.39345476031303406,
2.7605648040771484
],
[
-1.9773874282836914,
-0.8112124800682068,
-0.3561706840991974
],
[
-1.9412685632705688,
-0.7169950604438782,
-0.457407146692276
],
[
2.6485674381256104,
5.268065929412842,
2.152266263961792
],
[
2.447549819946289,
1.2252156734466553,
1.6557518243789673
],
[
1.686185598373413,
-3.2977476119995117,
-0.38590043783187866
],
[
1.5622375011444092,
2.541933298110962,
-1.043940782546997
],
[
-2.3774445056915283,
-0.5659430027008057,
0.19130034744739532
],
[
2.2903993129730225,
-1.1684646606445312,
1.1082751750946045
],
[
3.575605630874634,
1.9284025430679321,
-4.532242298126221
],
[
-0.3876529633998871,
1.345648169517517,
0.08298084139823914
],
[
0.18941010534763336,
-0.033729929476976395,
1.6775014400482178
],
[
-1.3175216913223267,
-5.377518177032471,
2.0278592109680176
],
[
-1.1219485998153687,
-0.22131258249282837,
-0.23871636390686035
],
[
-0.19703249633312225,
0.36734622716903687,
0.07874725013971329
],
[
2.9431228637695312,
-1.150903344154358,
-3.459554672241211
]
] | null |
[
[
105.8291244506836,
0.9989659786224365,
-4.5326337814331055
],
[
0.9989659786224365,
90.74615478515625,
6.542363166809082
],
[
-4.5326337814331055,
6.542363166809082,
107.20833587646484
]
] | true | null | null | -369.858765 | null | 3.176807 | 7.622404 |
{"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
| 2024-08-16T14:35:59 |
4809320819328602264414130739074542400269338244362974274898663396455585950464874737091938985888268610394091761651234287040309721843498568608599029456060044
|
PO_4809320819328602264414130
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_11_3500_14"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10357717188167970439438426471136725882741890489308476007700702575017360727753635617095867605910291929185029452626749500564331373470855405665690976443361768
|
CO_1035771718816797043943842
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.646306037902832,
4.722784996032715,
8.669843673706055
],
[
-0.01079300045967102,
1.6914639472961426,
2.36332106590271
],
[
2.7477569580078125,
0.04841599985957146,
0.0197369996458292
],
[
2.778903007507324,
1.6389009952545166,
2.2754030227661133
],
[
-1.3786829710006714,
2.391200065612793,
8.989295959472656
],
[
-1.3075729608535767,
3.9769530296325684,
2.300337076187134
],
[
1.410372018814087,
2.4459569454193115,
8.99370288848877
],
[
1.3367760181427002,
3.9820261001586914,
2.281179904937744
],
[
2.7428719997406006,
4.805791854858398,
4.500175952911377
],
[
-0.028126999735832214,
1.5233219861984253,
6.753211975097656
],
[
-0.010838000103831291,
4.7978129386901855,
4.522727966308594
],
[
2.8154759407043457,
1.6312450170516968,
6.747974872589111
],
[
-1.3709399700164795,
2.3794689178466797,
4.479176998138428
],
[
-1.365578055381775,
3.9995179176330566,
6.746623992919922
],
[
1.420930027961731,
2.388329029083252,
4.496067047119141
],
[
1.3567869663238525,
4.075195789337158,
6.789265155792236
],
[
0.5796930193901062,
0.510932981967926,
1.1919549703598022
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6291112908405462089893583034821999461329518081726215916759484009196795223554868278002847649220155031982912673607883090508911656906002601750169679956442994
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-9.327571868896484,
-8.172531127929688,
-18.42845344543457
],
[
-9.927600860595703,
18.025903701782227,
18.448436737060547
],
[
2.8902297019958496,
-1.1523550748825073,
-1.8868660926818848
],
[
1.6075503826141357,
0.5617023706436157,
0.7628040313720703
],
[
-0.010671749711036682,
0.5932185649871826,
-0.2958589494228363
],
[
7.81196928024292,
-13.264363288879395,
11.346155166625977
],
[
0.7383498549461365,
3.083491802215576,
-2.3250935077667236
],
[
0.5038471221923828,
0.35882124304771423,
0.7858799695968628
],
[
0.3990434408187866,
-0.20063583552837372,
0.6427850723266602
],
[
0.9798339605331421,
2.2788634300231934,
-1.345084309577942
],
[
0.010202890262007713,
0.14052864909172058,
-0.310873806476593
],
[
-0.8384854793548584,
0.055166080594062805,
-0.23854288458824158
],
[
-0.7938372492790222,
0.01916489005088806,
1.2967286109924316
],
[
0.5125821828842163,
-0.24378839135169983,
-1.0929442644119263
],
[
-0.027976449579000473,
0.17263655364513397,
0.7789060473442078
],
[
-1.4654978513717651,
-2.136500358581543,
-2.897003173828125
],
[
6.93819522857666,
-0.11986894905567169,
-5.2412109375
]
] | null |
[
[
53.49946212768555,
-10.500842094421387,
12.670445442199707
],
[
-10.500842094421387,
75.80130004882812,
16.742481231689453
],
[
12.670445442199707,
16.742481231689453,
93.46211242675781
]
] | true | null | null | -187.262848 | null | 5.942692 | 27.63757 |
{"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
| 2024-08-16T15:14:57 |
1452532226709188561802223547621633584017163746493930577005924885341575061399601058938666891015633649816047096924986455484570730090364436540671929396969440
|
PO_1452532226709188561802223
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_interstitials_HCP2_crowdion_12"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10358976279332794666834507722955688837274908138356034046512559755542552144934684425464676682932584730688466643520255253020221536472587690993134134118594269
|
CO_1035897627933279466683450
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.143413066864014,
0,
0
],
[
0,
7.143413066864014,
0
],
[
0,
0,
7.143413066864014
]
] |
[
[
0.2526260018348694,
0.29536598920822144,
0.2704710066318512
],
[
0.2955479919910431,
0.19381099939346313,
3.9669699668884277
],
[
0.18269400298595428,
3.9504129886627197,
0.2645460069179535
],
[
0.1698489934206009,
3.9668118953704834,
3.9521830081939697
],
[
3.969165086746216,
0.22897499799728394,
0.22762900590896606
],
[
3.9447860717773438,
0.15658000111579895,
3.958256959915161
],
[
3.974740982055664,
3.975817918777466,
0.18762899935245514
],
[
3.928368091583252,
3.910900115966797,
3.9921810626983643
],
[
0.15342199802398682,
2.0486700534820557,
2.0165328979492188
],
[
0.22303499281406403,
1.9929389953613281,
5.7620649337768555
],
[
0.24267500638961792,
5.781271934509277,
2.0306360721588135
],
[
0.2868340015411377,
5.702215194702148,
5.734548091888428
],
[
3.9482920169830322,
2.0127389430999756,
2.0617780685424805
],
[
3.996150016784668,
2.066988945007324,
5.819056034088135
],
[
3.962315082550049,
5.8384599685668945,
2.0319619178771973
],
[
3.95532488822937,
5.791996955871582,
5.765450954437256
],
[
2.046363115310669,
0.1328050047159195,
1.977748990058899
],
[
2.030648946762085,
0.17906899750232697,
5.811007022857666
],
[
2.0018770694732666,
3.946700096130371,
2.040558099746704
],
[
2.0635640621185303,
3.9254539012908936,
5.876995086669922
],
[
5.7142767906188965,
0.20970800518989563,
2.0333709716796875
],
[
5.701743125915527,
0.30039501190185547,
5.709620952606201
],
[
5.815703868865967,
3.952030897140503,
2.0857319831848145
],
[
5.759984016418457,
3.986043930053711,
5.716640949249268
],
[
2.0327188968658447,
2.051506996154785,
0.11000099778175354
],
[
2.0913190841674805,
2.1019859313964844,
3.927422046661377
],
[
2.046633005142212,
5.711985111236572,
0.26365500688552856
],
[
2.0781030654907227,
5.830438137054443,
3.9626290798187256
],
[
5.751077175140381,
2.072169065475464,
0.2614409923553467
],
[
5.873881816864014,
2.0213611125946045,
3.921567916870117
],
[
5.721691131591797,
5.696857929229736,
0.2824380099773407
],
[
5.770388126373291,
5.796858787536621,
3.930227041244507
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8665745617027513878517446128973208399824679722516933477425396327213152187410299192689179555168203768520173675985063005597544246035121585213699795136621215
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.9541584253311157,
0.9050875902175903,
2.5695180892944336
],
[
3.84840726852417,
6.294371604919434,
-3.494436740875244
],
[
5.6221232414245605,
-3.3178794384002686,
3.481797218322754
],
[
7.255600452423096,
-2.7157576084136963,
-2.5563859939575195
],
[
-3.4679815769195557,
5.7008490562438965,
4.93896484375
],
[
-2.725029706954956,
7.681697368621826,
-2.886084794998169
],
[
-2.6110897064208984,
-3.2855889797210693,
6.443815231323242
],
[
-1.9663962125778198,
-1.5799236297607422,
-2.907132148742676
],
[
7.7080841064453125,
1.721124529838562,
3.2166547775268555
],
[
4.736225605010986,
5.128589630126953,
-5.3216938972473145
],
[
4.025463581085205,
-5.35565710067749,
3.2806968688964844
],
[
1.4895304441452026,
-1.7694180011749268,
-2.2967052459716797
],
[
-2.7638120651245117,
2.8692209720611572,
2.153542995452881
],
[
-3.446861743927002,
2.078230142593384,
-6.411004066467285
],
[
-3.1921467781066895,
-7.99094295501709,
3.074354648590088
],
[
-2.4944491386413574,
-6.700082778930664,
-4.882036209106445
],
[
2.804922580718994,
8.404006958007812,
4.326496601104736
],
[
3.5854251384735107,
6.41944694519043,
-5.634522914886475
],
[
2.906291961669922,
-2.9047796726226807,
2.6056737899780273
],
[
1.6834341287612915,
-1.3782817125320435,
-7.680264472961426
],
[
-2.6150193214416504,
6.1704630851745605,
3.2361035346984863
],
[
-0.9823875427246094,
0.7495331168174744,
-2.055302381515503
],
[
-6.921492099761963,
-2.1031222343444824,
2.3144288063049316
],
[
-4.807784557342529,
-4.063948154449463,
-4.085319995880127
],
[
3.3254640102386475,
1.7236435413360596,
8.048230171203613
],
[
1.3643860816955566,
1.0784937143325806,
-1.6687289476394653
],
[
2.542670249938965,
-4.452579975128174,
3.94739031791687
],
[
2.026038408279419,
-7.440131187438965,
-3.2093148231506348
],
[
-5.0430803298950195,
2.248232126235962,
3.786090850830078
],
[
-6.730703830718994,
2.5579519271850586,
-2.0597734451293945
],
[
-2.231947183609009,
-1.147790551185608,
1.5643550157546997
],
[
-4.877962112426758,
-5.525074005126953,
-1.839320182800293
]
] | null |
[
[
466.321044921875,
1.969655990600586,
2.707371950149536
],
[
1.969655990600586,
465.2020568847656,
0.8040549755096436
],
[
2.707371950149536,
0.8040549755096436,
465.997802734375
]
] | true | null | null | -325.862457 | null | 6.9137 | 9.85969 |
{"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
| 2024-08-16T14:14:21 |
6594348791580668890268262375017956200248978616864746806570979664534994794476440181103091402518258456388273780542961963191214967834659119774507134663780342
|
PO_6594348791580668890268262
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_5_9"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10370483288094181718034167744317946436302713432945349504839287332685667893495662108441164415566578535055416138769074144437770219193135119489279564251743526
|
CO_1037048328809418171803416
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
-0.18926900625228882,
1.8579659461975098,
1.1795480251312256
],
[
1.3533910512924194,
2.497040033340454,
8.094202995300293
],
[
2.74837589263916,
4.793852806091309,
7.909179210662842
],
[
1.372635006904602,
4.1348981857299805,
1.2395039796829224
],
[
2.2239339351654053,
1.860414981842041,
1.7106339931488037
],
[
2.5394489765167236,
0.04298299923539162,
7.511350154876709
],
[
-0.9818959832191467,
2.5271170139312744,
7.367610931396484
],
[
3.7701830863952637,
2.592729091644287,
3.3819448947906494
],
[
1.5346239805221558,
3.9700989723205566,
5.855025768280029
],
[
-1.5503109693527222,
3.8822340965270996,
5.512627124786377
],
[
-1.2941559553146362,
4.304437160491943,
1.114109992980957
],
[
2.462541103363037,
1.7441649436950684,
5.72780704498291
],
[
1.380303978919983,
3.0418639183044434,
3.600385904312134
],
[
3.5268309116363525,
1.2383040189743042,
0.03908099979162216
],
[
-0.13257600367069244,
1.765974998474121,
5.322127819061279
],
[
-0.3052169978618622,
0.615962028503418,
3.269782066345215
],
[
2.721155881881714,
0.17083999514579773,
3.525070905685425
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11088842958054660584687011473114583046772874964587625904324583875030187253960686291753150707261854410838863392064760989381180077499304138867921325767677164
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.0645766258239746,
2.3163530826568604,
0.6646032333374023
],
[
1.4760558605194092,
0.2327880561351776,
-0.475428968667984
],
[
0.8575541377067566,
-0.08024176955223083,
0.5428621768951416
],
[
1.0392929315567017,
-0.9017250537872314,
-0.1206798180937767
],
[
-2.1049458980560303,
-0.39324429631233215,
-0.43957599997520447
],
[
-1.7469669580459595,
-1.692931890487671,
-1.8265537023544312
],
[
-1.3433490991592407,
-0.5529178380966187,
3.032942771911621
],
[
4.277402400970459,
3.902461528778076,
0.36870697140693665
],
[
-2.561450481414795,
3.8913989067077637,
-0.4725165367126465
],
[
-0.028530890122056007,
5.4208292961120605,
-2.591378927230835
],
[
-2.01533579826355,
-1.4313710927963257,
0.4963240623474121
],
[
1.1925508975982666,
-3.035475015640259,
-1.8144925832748413
],
[
-3.4254231452941895,
-2.3103222846984863,
1.2108018398284912
],
[
-0.4486232101917267,
2.2779479026794434,
-0.7064095139503479
],
[
2.047358751296997,
-3.136610746383667,
1.5387747287750244
],
[
3.4745893478393555,
-4.5447998046875,
-0.5590150952339172
],
[
-2.7547595500946045,
0.03780847042798996,
1.1510862112045288
]
] | null |
[
[
75.42558288574219,
-4.039916038513184,
8.610245704650879
],
[
-4.039916038513184,
78.5831069946289,
9.49277400970459
],
[
8.610245704650879,
9.49277400970459,
97.29219055175781
]
] | true | null | null | -194.462357 | null | 3.411389 | 6.008448 |
{"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
| 2024-08-16T14:53:25 |
4425083395351462185454356234750815839912171604182541635154222017940555340190727050379467700167331323614231297839153418990596357376416171912848332316147590
|
PO_4425083395351462185454356
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_crowdionB2_3500_13"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10376533722479878973434374073747899653045801396345200590113600106713149027716752448685620354921006527522990852679016775244016594610109190968106764126144226
|
CO_1037653372247987897343437
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.634597063064575,
0.5800409913063049,
3.6881799697875977
],
[
0.5387279987335205,
0.4056049883365631,
8.077527046203613
],
[
0.7083340287208557,
1.9098080396652222,
2.5117380619049072
],
[
2.968169927597046,
2.2557010650634766,
1.5160139799118042
],
[
1.4720239639282227,
4.46361780166626,
1.7386189699172974
],
[
-0.35315099358558655,
1.7810319662094116,
0.7124750018119812
],
[
-1.0889849662780762,
4.407939910888672,
1.3801350593566895
],
[
-1.0060089826583862,
4.444602966308594,
5.824662208557129
],
[
3.074173927307129,
1.7261079549789429,
5.853810787200928
],
[
-0.28588899970054626,
0.5355740189552307,
4.130948066711426
],
[
0.34399300813674927,
2.0918989181518555,
6.185809135437012
],
[
1.3595420122146606,
3.282865047454834,
4.303882122039795
],
[
1.651170015335083,
2.98382306098938,
8.55758285522461
],
[
-1.5575900077819824,
2.9881949424743652,
3.7750070095062256
],
[
1.6274889707565308,
4.445223808288574,
6.426009178161621
],
[
3.1805789470672607,
0.6421629786491394,
8.468339920043945
],
[
-1.2271779775619507,
2.976677894592285,
7.849246978759766
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
623066409157450199290782997736002625493016443590144752711103410486277381772290676375715977110950379315085282707010551311411821042622374589171133805804900
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.21244150400161743,
-0.30492261052131653,
-2.4881348609924316
],
[
0.7441353797912598,
-0.319681316614151,
-0.5210955142974854
],
[
2.0917131900787354,
0.6517022848129272,
2.5231378078460693
],
[
-0.016703300178050995,
-0.47418278455734253,
0.9708853363990784
],
[
0.2548350989818573,
0.22474196553230286,
-0.11004606634378433
],
[
-1.5008318424224854,
0.29803913831710815,
-2.5827128887176514
],
[
-0.8619412779808044,
0.7682263255119324,
0.8140310645103455
],
[
-1.5830034017562866,
-0.4709286391735077,
-0.02382069081068039
],
[
0.3886944353580475,
3.4785256385803223,
2.1683545112609863
],
[
1.225955605506897,
1.1406217813491821,
2.249791383743286
],
[
-0.5100229382514954,
-2.068726062774658,
-0.42116913199424744
],
[
-0.2373809814453125,
-1.6761058568954468,
-1.272104024887085
],
[
-0.6117766499519348,
-0.7846333384513855,
-2.116039276123047
],
[
1.3990157842636108,
0.2748688757419586,
-0.4125840961933136
],
[
1.1423027515411377,
0.02678743004798889,
1.2355796098709106
],
[
-1.0718251466751099,
-1.3433685302734375,
-1.158544659614563
],
[
-0.6408222913742065,
0.5788921117782593,
1.1446130275726318
]
] | null |
[
[
48.43741226196289,
11.675047874450684,
5.56123685836792
],
[
11.675047874450684,
61.020973205566406,
-1.018494963645935
],
[
5.56123685836792,
-1.018494963645935,
95.84428405761719
]
] | true | null | null | -197.708633 | null | 2.032227 | 4.1174 |
{"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
| 2024-08-16T14:33:57 |
5802862125552556407715096107463981016905545598168807950077011221945377762018688888055839610945901295092128421072074411748985521448031303435863589341592733
|
PO_5802862125552556407715096
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_dbP_875_14"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10381365848488899701492012525237685153736653224461932463396597462945901324161435523688976079116814772866270235301268930015768822951874583137306140395268516
|
CO_1038136584848889970149201
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
-1.3414219617843628,
-2.3234119415283203,
8.942813873291016
]
] |
[
[
2.772355079650879,
2.933964967727661,
3.297714948654175
],
[
0.046448998153209686,
-1.6121350526809692,
7.763588905334473
],
[
4.197251796722412,
0.8293370008468628,
3.290432929992676
],
[
4.287326812744141,
0.7663499712944031,
7.849909782409668
],
[
5.7569990158081055,
3.065609931945801,
3.164076089859009
],
[
2.8635659217834473,
-1.7003530263900757,
7.867424964904785
],
[
1.4698220491409302,
0.5191320180892944,
3.3189480304718018
],
[
1.3187689781188965,
0.7070440053939819,
7.967247009277344
],
[
6.880557060241699,
3.829211950302124,
1.1165000200271606
],
[
3.931925058364868,
-0.9063040018081665,
5.678188800811768
],
[
2.648237943649292,
1.5382510423660278,
1.0865169763565063
],
[
2.465627908706665,
1.596904993057251,
5.747430801391602
],
[
4.228501796722412,
3.9437320232391357,
1.0253299474716187
],
[
1.179082989692688,
-0.6533219814300537,
5.571919918060303
],
[
5.579728126525879,
1.4596220254898071,
1.165511965751648
],
[
5.1622419357299805,
1.616940975189209,
5.631771087646484
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1539856923592561910681409732015297410185769623929478534578390186720761854515876376695807864774732589832521900767851330119441931397842190064725879554884218
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.55934739112854,
1.8882529735565186,
0.9666020274162292
],
[
-0.7108547687530518,
-0.9909315705299377,
0.45874688029289246
],
[
-0.6132528185844421,
-1.7150062322616577,
0.8260858058929443
],
[
-2.463280439376831,
-0.5788919925689697,
-0.2722473442554474
],
[
-1.9679402112960815,
0.44236162304878235,
2.7949435710906982
],
[
-0.8568253517150879,
1.3491880893707275,
-0.2993815839290619
],
[
-0.5988977551460266,
0.6948210597038269,
0.38274678587913513
],
[
1.6564618349075317,
0.6457918882369995,
-1.7500057220458984
],
[
1.384677529335022,
1.8807016611099243,
0.30266138911247253
],
[
0.8347854614257812,
0.6401895880699158,
-1.2187464237213135
],
[
2.196908712387085,
-1.0861821174621582,
0.5055640935897827
],
[
1.5761922597885132,
0.3229113817214966,
-1.346877932548523
],
[
-1.3458656072616577,
-0.783551812171936,
1.1499525308609009
],
[
0.014394610188901424,
-1.887738823890686,
-0.2857415974140167
],
[
-1.0727260112762451,
-0.8360060453414917,
-1.0780295133590698
],
[
1.4068784713745117,
0.014116999693214893,
-1.136314868927002
]
] | null |
[
[
8.85633373260498,
5.353684902191162,
-4.737022876739502
],
[
5.353684902191162,
13.712544441223145,
-0.0742499977350235
],
[
-4.737022876739502,
-0.0742499977350235,
14.056173324584961
]
] | true | null | null | -195.741898 | null | 2.034869 | 3.446764 |
{"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
| 2024-08-16T14:59:42 |
1295914441515668959851743054542083972888064991950456720408557584951313733859345866039349836651653139163889342131712648684624737942487060553934945798371222
|
PO_1295914441515668959851743
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_11_875_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10389864178778760431946170429709264053668433022187262170245741477924201124324891975519811117366981799398866485026828013943987027450669821508105879858660636
|
CO_1038986417877876043194617
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.802485942840576,
0,
0
],
[
-2.901242971420288,
5.025100231170654,
0
],
[
0,
0,
9.392513275146484
]
] |
[
[
3.4200589656829834,
0.04666300117969513,
0.7841799855232239
],
[
0.6657590270042419,
0.8752130270004272,
8.550785064697266
],
[
2.9692800045013428,
4.688640117645264,
1.7525709867477417
],
[
0.5014169812202454,
2.26407790184021,
2.1598079204559326
],
[
-1.4086569547653198,
2.9273529052734375,
5.781684875488281
],
[
0.5718520283699036,
0.1311589926481247,
5.920837879180908
],
[
-0.15532900393009186,
4.690694808959961,
7.871623992919922
],
[
-0.8715680241584778,
4.197951793670654,
3.546721935272217
],
[
4.448153972625732,
1.4564399719238281,
8.00324535369873
],
[
-1.1028410196304321,
3.1466729640960693,
0.3387709856033325
],
[
2.1402080059051514,
3.85188889503479,
4.100776195526123
],
[
1.8315809965133667,
1.5053600072860718,
4.1890788078308105
],
[
4.307329177856445,
1.5782619714736938,
3.7615480422973633
],
[
0.9772310256958008,
2.610253095626831,
6.5598249435424805
],
[
3.6618640422821045,
0.18324699997901917,
5.566180229187012
],
[
2.4617300033569336,
3.486975908279419,
8.274375915527344
],
[
2.6480190753936768,
1.949813961982727,
1.690153956413269
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7157733562953275642224306007231223506190231320595615788850202302415954738795075229779286371723045411706095564061249357704047317252419245383838528893800277
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.704240322113037,
-2.986203908920288,
1.3402997255325317
],
[
4.757121562957764,
-0.31532394886016846,
3.98534893989563
],
[
-0.1548205465078354,
0.9520283341407776,
-0.5161701440811157
],
[
-5.109375,
1.446659803390503,
-0.5195597410202026
],
[
0.18033559620380402,
-0.7034794092178345,
1.7656549215316772
],
[
-1.6727921962738037,
0.5045883059501648,
1.3241777420043945
],
[
-0.9868670701980591,
-1.7532880306243896,
-1.519397258758545
],
[
0.26145124435424805,
-1.6101386547088623,
-1.8870984315872192
],
[
-3.7954015731811523,
0.772830605506897,
-3.631237745285034
],
[
-1.0929105281829834,
0.3841281533241272,
2.1577980518341064
],
[
1.0386465787887573,
1.1044104099273682,
-2.126817226409912
],
[
-1.6197680234909058,
-0.08427072316408157,
2.0087709426879883
],
[
2.7205066680908203,
0.02019551955163479,
-3.6191577911376953
],
[
0.8755547404289246,
0.3234030306339264,
-1.0636403560638428
],
[
-2.3990299701690674,
-1.29483163356781,
2.422934055328369
],
[
0.7170207500457764,
0.827985942363739,
0.9876065254211426
],
[
3.576078176498413,
2.4113271236419678,
-1.1097230911254883
]
] | null |
[
[
23.712711334228516,
-5.480655193328857,
-2.268760919570923
],
[
-5.480655193328857,
31.018348693847656,
0.7011330127716064
],
[
-2.268760919570923,
0.7011330127716064,
22.779436111450195
]
] | true | null | null | -195.493256 | null | 3.204521 | 6.213907 |
{"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
| 2024-08-16T14:31:59 |
1769062867790248027451187880426592488258927524499177168490786981052679488209317270711873915185997828707748025011676862312876573877206644777612012845654575
|
PO_1769062867790248027451187
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_interstitials_HCP2_crowdionB2_3500_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10430794148227536095153964963881448114333026740525454513535533611981363422325174503444048399100770176560358196618386808358879068297174254333443666368662898
|
CO_1043079414822753609515396
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
2.5733280181884766,
-4.318717956542969,
4.53662109375
],
[
2.5775840282440186,
-4.306387901306152,
13.471450805664062
],
[
1.6750329732894897,
2.1407620906829834,
4.517831802368164
],
[
1.7150379419326782,
2.0120699405670166,
13.399585723876953
],
[
1.6328710317611694,
-1.9621349573135376,
4.596195220947266
],
[
1.7159980535507202,
-1.9371010065078735,
13.486356735229492
],
[
2.7907791137695312,
0.07419700175523758,
4.542712211608887
],
[
2.824601888656616,
0.03594899922609329,
13.480913162231445
],
[
1.5018010139465332,
-0.738860011100769,
6.733931064605713
],
[
1.4171099662780762,
-0.7201520204544067,
15.375069618225098
],
[
2.8886499404907227,
1.6218010187149048,
6.760753154754639
],
[
2.950745105743408,
1.5535180568695068,
15.368536949157715
],
[
2.8202741146087646,
-3.125454902648926,
6.808506965637207
],
[
2.855397939682007,
-3.025002956390381,
15.299986839294434
],
[
4.106132984161377,
-0.7511429786682129,
6.8008928298950195
],
[
4.069253921508789,
-0.8800680041313171,
15.320460319519043
],
[
0.07086099684238434,
0.042433999478816986,
0.4302529990673065
],
[
0.12429899722337723,
-0.007284999825060368,
9.071775436401367
],
[
1.598425030708313,
2.0572779178619385,
0.441895991563797
],
[
1.64888596534729,
2.0782010555267334,
9.006661415100098
],
[
1.7850760221481323,
-2.070913076400757,
0.4478659927845001
],
[
1.6680920124053955,
-2.0013039112091064,
9.01036262512207
],
[
2.8406128883361816,
0.024555999785661697,
0.3476729989051819
],
[
2.8149099349975586,
0.023138999938964844,
8.998102188110352
],
[
1.5172009468078613,
0.8496249914169312,
2.3067901134490967
],
[
1.5295699834823608,
0.8670369982719421,
11.23678207397461
],
[
2.796365976333618,
3.1644370555877686,
2.3423659801483154
],
[
2.8697009086608887,
3.246082067489624,
11.296374320983887
],
[
2.8043479919433594,
-1.5090299844741821,
2.340369939804077
],
[
2.8482320308685303,
-1.4649779796600342,
11.275995254516602
],
[
4.168542861938477,
0.8288630247116089,
2.3849880695343018
],
[
4.143200874328613,
0.8155059814453125,
11.232929229736328
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8535313626716534873112059978697865658465721975585660316692576616867108001340219076998051262618678515508151878643023991245175239273814131279788718641959324
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.381803512573242,
0.15932342410087585,
1.1512092351913452
],
[
4.5171332359313965,
-1.7689573764801025,
-10.756734848022461
],
[
-2.627232789993286,
1.251596212387085,
1.056219458580017
],
[
-1.8913795948028564,
5.173702716827393,
-8.055293083190918
],
[
-0.8509477972984314,
-2.7818822860717773,
-0.4985157549381256
],
[
-2.680561065673828,
-4.247185230255127,
-10.706199645996094
],
[
-0.18690799176692963,
0.1434118151664734,
0.9220666885375977
],
[
0.08000113070011139,
0.28960055112838745,
-8.348393440246582
],
[
5.098763465881348,
2.0538268089294434,
1.2307484149932861
],
[
1.6069576740264893,
3.7578675746917725,
-22.938648223876953
],
[
-1.571670413017273,
-5.7866082191467285,
0.42608317732810974
],
[
1.4102989435195923,
-2.224287271499634,
-23.779178619384766
],
[
1.383017897605896,
6.725548267364502,
-0.12176696956157684
],
[
1.331364631652832,
3.4346814155578613,
-24.58316421508789
],
[
-5.378664493560791,
-1.0602930784225464,
-0.07804034650325775
],
[
-3.1995813846588135,
-1.7104823589324951,
-25.41910171508789
],
[
4.044103145599365,
-1.7404102087020874,
25.583959579467773
],
[
1.947863221168518,
1.1540607213974,
-0.8467683792114258
],
[
1.6860812902450562,
3.4958364963531494,
24.18242835998535
],
[
-1.0788612365722656,
2.261105537414551,
0.05166422948241234
],
[
-6.098708629608154,
-1.6512459516525269,
23.56731605529785
],
[
-1.4661803245544434,
-3.255330801010132,
0.2155633568763733
],
[
-1.4318311214447021,
0.48083949089050293,
26.422264099121094
],
[
0.805392324924469,
0.6749316453933716,
-0.14554236829280853
],
[
4.906101226806641,
-3.931730031967163,
9.875716209411621
],
[
4.5949296951293945,
-0.8846343755722046,
-1.2897225618362427
],
[
1.6556793451309204,
-6.968600273132324,
7.247656345367432
],
[
0.1483161300420761,
-8.383655548095703,
-0.7014527320861816
],
[
2.1175594329833984,
7.3809332847595215,
10.891776084899902
],
[
0.7870152592658997,
3.677091360092163,
-1.6590062379837036
],
[
-8.085506439208984,
1.3104039430618286,
7.862058162689209
],
[
-5.954460144042969,
2.970557451248169,
-0.7592880725860596
]
] | null |
[
[
521.9308471679688,
-2.4508490562438965,
0.05872400104999542
],
[
-2.4508490562438965,
563.5899658203125,
-1.7727960348129272
],
[
0.05872400104999542,
-1.7727960348129272,
519.3297729492188
]
] | true | null | null | -287.49292 | null | 11.142313 | 26.4654 |
{"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
| 2024-08-16T15:16:55 |
6841548737993680318072159907256068222629719382966675179428159838002152515916911489936067620877239575549803052160786377467167555827803726888095321726405508
|
PO_6841548737993680318072159
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_11_32"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10431089826940297295914685410063670583759208130083829788772443329766389271163096077629684239560129289069319354504513787871758770159534574538654461612681658
|
CO_1043108982694029729591468
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.823637962341309,
0
],
[
2.5342841148376465,
4.823637962341309,
0
],
[
0,
0,
17.930734634399414
]
] |
[
[
0.30751898884773254,
0.09965900331735611,
4.477963924407959
],
[
0.2506119906902313,
-0.3011550009250641,
13.537418365478516
],
[
1.533161997795105,
2.4684410095214844,
4.465552806854248
],
[
1.4757299423217773,
2.3735508918762207,
13.534040451049805
],
[
1.4140900373458862,
-2.3113410472869873,
4.4391350746154785
],
[
1.4908809661865234,
-2.1053431034088135,
13.488139152526855
],
[
2.751871109008789,
0.1921759992837906,
4.653779029846191
],
[
2.7053420543670654,
-0.003386999946087599,
13.280753135681152
],
[
1.4677890539169312,
-0.5782690048217773,
6.520508766174316
],
[
1.495587944984436,
-0.6830620169639587,
15.769679069519043
],
[
2.8400208950042725,
1.7135239839553833,
6.951250076293945
],
[
2.8514370918273926,
1.6366280317306519,
15.753972053527832
],
[
2.903256893157959,
-3.1681220531463623,
6.852477073669434
],
[
2.7778539657592773,
-3.288055896759033,
15.778206825256348
],
[
4.1251959800720215,
-0.8729299902915955,
6.581477165222168
],
[
3.975322961807251,
-0.9049440026283264,
15.826148986816406
],
[
0.032322999089956284,
-0.029550999402999878,
0.12562799453735352
],
[
0.4671410024166107,
0.018290000036358833,
8.83839225769043
],
[
1.6816250085830688,
2.4894349575042725,
0.11610200256109238
],
[
1.720276951789856,
2.560429096221924,
8.9900484085083
],
[
1.6673059463500977,
-2.3597989082336426,
0.0646359995007515
],
[
1.5448180437088013,
-2.300144910812378,
9.08816909790039
],
[
2.6220059394836426,
-0.0004659999976865947,
0.05684699863195419
],
[
2.809277057647705,
-0.01757200062274933,
9.133769989013672
],
[
1.7398329973220825,
0.9456509947776794,
2.4585249423980713
],
[
1.6158260107040405,
0.7751590013504028,
11.352002143859863
],
[
2.881767988204956,
3.1721129417419434,
2.0590980052948
],
[
3.034298896789551,
3.3648219108581543,
11.240187644958496
],
[
2.8374290466308594,
-1.3345710039138794,
2.220350980758667
],
[
3.103571891784668,
-1.6250449419021606,
11.314008712768555
],
[
4.205201148986816,
0.9055929780006409,
2.47065806388855
],
[
4.128783226013184,
0.8298450112342834,
11.03201675415039
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4334631562704051218099091244779014799284836655493237398343232233976901025482945757634004575994779367464451341083618773633188288563114159761799357946935741
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.8042545318603516,
-0.061376601457595825,
-0.235538512468338
],
[
-4.746706962585449,
8.277876853942871,
0.888784646987915
],
[
-1.7503360509872437,
1.934637427330017,
0.5320539474487305
],
[
-0.11627306789159775,
-1.8205527067184448,
1.2086546421051025
],
[
2.585348606109619,
0.5717948079109192,
1.2024707794189453
],
[
3.1722025871276855,
-8.690498352050781,
0.6870848536491394
],
[
3.750875234603882,
-1.2910009622573853,
-1.0341277122497559
],
[
4.494252681732178,
2.1781766414642334,
3.890744686126709
],
[
3.2167577743530273,
-3.25927472114563,
4.399892807006836
],
[
-0.3793541491031647,
-1.4342564344406128,
-0.07727103680372238
],
[
2.4953622817993164,
-1.9820581674575806,
-2.664243221282959
],
[
-0.3203986883163452,
-0.18650615215301514,
-0.6684105396270752
],
[
-3.079777956008911,
1.0612975358963013,
-1.5996110439300537
],
[
0.1509934961795807,
0.22715981304645538,
-0.476633757352829
],
[
-2.214794397354126,
1.1995189189910889,
2.665933132171631
],
[
0.6330357789993286,
0.2637290954589844,
-1.565448522567749
],
[
2.644862651824951,
2.2121798992156982,
-0.7025076150894165
],
[
-3.4305059909820557,
1.9973998069763184,
0.5746986865997314
],
[
-3.44412899017334,
-3.002779960632324,
-2.3917059898376465
],
[
-4.277464389801025,
-0.06640937924385071,
0.5365110635757446
],
[
-0.32480859756469727,
-0.9511727094650269,
-1.1666414737701416
],
[
4.565797805786133,
-2.3448879718780518,
-0.6248055696487427
],
[
1.0520163774490356,
2.2225289344787598,
0.11300449818372726
],
[
2.5834403038024902,
0.23634688556194305,
-1.752278447151184
],
[
-3.213209867477417,
-0.5988902449607849,
-3.694882869720459
],
[
-0.9824019074440002,
1.9039838314056396,
-1.8451803922653198
],
[
0.180405393242836,
2.673027992248535,
5.038931846618652
],
[
-1.317260980606079,
-1.4439258575439453,
-1.121604084968567
],
[
1.2171484231948853,
-1.784664511680603,
2.211644172668457
],
[
-2.525853157043457,
-0.06449518352746964,
-1.4290274381637573
],
[
1.0377204418182373,
0.3563365042209625,
-2.996216058731079
],
[
1.147295594215393,
1.666701078414917,
2.095594644546509
]
] | null |
[
[
227.56932067871094,
-5.9915618896484375,
5.221639156341553
],
[
-5.9915618896484375,
122.89610290527344,
1.4673449993133545
],
[
5.221639156341553,
1.4673449993133545,
111.06224060058594
]
] | true | null | null | -378.665436 | null | 3.727947 | 9.583549 |
{"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
| 2024-08-16T15:16:43 |
5769976066734481010149601876247682556874561121717632397697021778442954330021855947372389002893844825772928289144219234941229004023312928603819008926364048
|
PO_5769976066734481010149601
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_1_37"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10436295743388852861640391037495222970382024765291989099840800980682865924034059615311829533723109193568573912624793809775180333294075676304705636354231846
|
CO_1043629574338885286164039
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
8.170990943908691,
0
],
[
0,
2.248897075653076,
7.496322154998779
]
] |
[
[
4.481464862823486,
3.6406090259552,
2.42950701713562
],
[
6.837441921234131,
2.661473035812378,
6.313072204589844
],
[
7.682948112487793,
8.220046043395996,
7.275795936584473
],
[
6.1414570808410645,
7.393709182739258,
0.9948920011520386
],
[
3.0313379764556885,
1.4699950218200684,
1.746482014656067
],
[
5.014265060424805,
3.988754987716675,
4.981721878051758
],
[
2.855902910232544,
8.20422077178955,
7.433688163757324
],
[
3.560944080352783,
6.865917205810547,
4.919547080993652
],
[
1.6174019575119019,
8.183316230773926,
0.38840100169181824
],
[
7.6357011795043945,
0.9352920055389404,
1.791363000869751
],
[
0.16314899921417236,
4.617728233337402,
4.416047096252441
],
[
1.1717489957809448,
4.003954887390137,
1.251109004020691
],
[
4.119647979736328,
2.396282911300659,
7.044156074523926
],
[
3.6212990283966064,
1.5891389846801758,
4.634428977966309
],
[
3.8723180294036865,
6.007710933685303,
7.432713031768799
],
[
2.509208917617798,
5.143982887268066,
3.734189987182617
],
[
2.320312976837158,
3.681627035140991,
5.730096817016602
],
[
1.3895540237426758,
2.4994070529937744,
3.579991102218628
],
[
6.918479919433594,
8.268762588500977,
4.509401798248291
],
[
4.189651012420654,
6.240736961364746,
1.9811979532241821
],
[
5.410584926605225,
1.9647389650344849,
0.8443289995193481
],
[
6.700662136077881,
2.6755170822143555,
3.807159900665283
],
[
5.872901916503906,
5.709506034851074,
6.010711193084717
],
[
5.041909217834473,
8.800691604614258,
3.1111528873443604
],
[
2.0844790935516357,
7.979548931121826,
3.065984010696411
],
[
1.4748419523239136,
9.439146041870117,
5.571852207183838
],
[
1.040979027748108,
6.935306072235107,
5.611343860626221
],
[
0.5901129841804504,
6.478246212005615,
2.248028039932251
],
[
5.2493791580200195,
8.531465530395508,
6.241902828216553
],
[
0.1983720064163208,
4.7781219482421875,
6.889383792877197
],
[
6.446718215942383,
4.504580020904541,
0.980758011341095
],
[
5.9770917892456055,
6.057129859924316,
3.465604066848755
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6194484490320841411064691291827523439830403933076593293005203964571584580245096628077498706856800509146404679956029093126633792520873016431990535821663784
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.07875394821167,
0.862406849861145,
2.346126079559326
],
[
1.2986398935317993,
-1.2648578882217407,
0.16803650557994843
],
[
3.2052485942840576,
1.959993600845337,
-2.2326056957244873
],
[
-1.3139058351516724,
0.03461632877588272,
2.298895835876465
],
[
-0.5932483077049255,
4.426007270812988,
-2.354170799255371
],
[
-4.628492832183838,
-2.080181837081909,
-0.6969749927520752
],
[
-2.8150031566619873,
-0.7049103379249573,
-0.581636905670166
],
[
1.8526145219802856,
1.7455503940582275,
0.648470938205719
],
[
-1.773016333580017,
-0.11492524296045303,
-0.43717876076698303
],
[
1.330248475074768,
2.753046751022339,
0.9046921730041504
],
[
-0.693200945854187,
1.755448341369629,
-1.0955708026885986
],
[
1.4453033208847046,
-0.06954654306173325,
0.7084876894950867
],
[
0.13346098363399506,
0.9891533851623535,
0.6373204588890076
],
[
0.9892375469207764,
1.9698845148086548,
0.37815842032432556
],
[
-2.140141487121582,
-0.16204401850700378,
0.13149206340312958
],
[
0.1878529042005539,
-1.468518853187561,
-2.675168752670288
],
[
0.5126408934593201,
2.5982484817504883,
1.3287895917892456
],
[
-0.11885861307382584,
1.566514015197754,
-4.305086135864258
],
[
4.282320022583008,
-0.16560015082359314,
0.5758960247039795
],
[
-3.610036611557007,
0.7578437924385071,
-1.0600600242614746
],
[
3.7314560413360596,
-1.4354829788208008,
-0.7673544883728027
],
[
-0.8873237371444702,
-2.0370023250579834,
-3.3257057666778564
],
[
3.161421775817871,
5.672850608825684,
1.4817228317260742
],
[
0.4125761091709137,
-2.9019315242767334,
-3.1382670402526855
],
[
1.3685288429260254,
-0.08351045101881027,
4.024668216705322
],
[
-3.2003302574157715,
-2.1707379817962646,
0.19951458275318146
],
[
1.5467644929885864,
-3.400702476501465,
-1.193285346031189
],
[
-3.360130786895752,
-3.5992376804351807,
0.04699151962995529
],
[
0.3338525891304016,
-3.1902990341186523,
1.3034377098083496
],
[
0.7308140397071838,
-0.19636580348014832,
4.250235557556152
],
[
-1.6373313665390015,
-2.0065560340881348,
3.0544052124023438
],
[
2.3264856338500977,
-0.03877241909503937,
-0.6244999766349792
]
] | null |
[
[
96.35852813720703,
7.243015766143799,
1.7908459901809692
],
[
7.243015766143799,
84.4273681640625,
8.729310989379883
],
[
1.7908459901809692,
8.729310989379883,
92.59949493408203
]
] | true | null | null | -372.823273 | null | 3.474503 | 6.66118 |
{"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
| 2024-08-16T15:18:46 |
4412110884642870239320825116084905398592849743341385966061417771096628960938280254591676909917801906862134139505181838765099342300194398938948347890395312
|
PO_4412110884642870239320825
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_8_3500_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10450128397724346875869598942744854996071462983509714165889761758803441613713322746427393300791778553077000820620564149063199522721768070311196733016344575
|
CO_1045012839772434687586959
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
10.174306869506836,
0
],
[
0,
0,
7.826389789581299
]
] |
[
[
3.8973889350891113,
3.728929042816162,
6.336639881134033
],
[
5.214521884918213,
5.281737804412842,
4.80833101272583
],
[
0.8977460265159607,
0.24624300003051758,
4.518807888031006
],
[
6.284152030944824,
8.854966163635254,
5.720081806182861
],
[
0.9058740139007568,
3.1501760482788086,
3.532541036605835
],
[
0.31341201066970825,
1.5145540237426758,
6.768094062805176
],
[
4.831103801727295,
7.0031819343566895,
6.732219219207764
],
[
0.17858600616455078,
5.727768898010254,
1.470566987991333
],
[
1.2636369466781616,
4.513733863830566,
6.907285213470459
],
[
2.7277278900146484,
0.9722070097923279,
6.444502830505371
],
[
4.036975860595703,
7.506947040557861,
1.6652820110321045
],
[
4.403356075286865,
4.881275177001953,
0.7159960269927979
],
[
2.0040690898895264,
4.053397178649902,
1.1379859447479248
],
[
1.5559040307998657,
8.900018692016602,
7.399860858917236
],
[
3.599714994430542,
2.431830883026123,
3.8589539527893066
],
[
3.1428489685058594,
5.231762886047363,
3.322252035140991
],
[
3.956403970718384,
2.1286849975585938,
1.370939016342163
],
[
6.051827907562256,
4.11204195022583,
3.052436113357544
],
[
6.579878807067871,
2.9759669303894043,
0.8057640194892883
],
[
0.47483399510383606,
5.628258228302002,
4.006101131439209
],
[
0.3997949957847595,
1.128998041152954,
1.562751054763794
],
[
5.458526134490967,
0.01957399956882,
0.19151300191879272
],
[
2.6446940898895264,
6.705288887023926,
7.7467942237854
],
[
6.488333225250244,
10.137083053588867,
2.889051914215088
],
[
6.640611171722412,
8.15080738067627,
0.8116289973258972
],
[
3.2496869564056396,
7.398495197296143,
4.79312801361084
],
[
0.08191599696874619,
6.791686058044434,
6.483421802520752
],
[
7.029988765716553,
2.2441349029541016,
4.842718124389648
],
[
5.107978820800781,
0.9921389818191528,
5.306038856506348
],
[
0.5948770046234131,
8.666704177856445,
2.4458389282226562
],
[
6.6089887619018555,
4.0156731605529785,
6.245607852935791
],
[
2.9440999031066895,
9.868261337280273,
1.3290950059890747
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4137976141487077712479165562283754427220323976127652533383082405211848981220680098583289393493325770104902651943031951085669470656975976253058229618402536
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.0688707828521729,
-0.7059450745582581,
0.640375018119812
],
[
-2.353482961654663,
3.9811172485351562,
0.10295016318559647
],
[
0.8564828038215637,
-0.0743684321641922,
0.055534478276968
],
[
0.26215213537216187,
0.7431572079658508,
0.5596476793289185
],
[
3.233858346939087,
0.9682996869087219,
-3.1771020889282227
],
[
1.277137041091919,
-0.6172293424606323,
2.6252686977386475
],
[
1.8266726732254028,
0.37412896752357483,
-1.3833197355270386
],
[
-1.4225680828094482,
0.04709301143884659,
0.8571739196777344
],
[
-0.7751966714859009,
-0.6698896288871765,
-3.5929453372955322
],
[
0.3095468580722809,
0.3231891095638275,
0.5106863379478455
],
[
1.5754504203796387,
0.8451196551322937,
1.6462817192077637
],
[
1.3676117658615112,
-0.6049075722694397,
0.9893365502357483
],
[
1.3800451755523682,
-1.8459118604660034,
2.1661083698272705
],
[
-1.6357544660568237,
1.218612790107727,
-0.3161058723926544
],
[
-0.6166387796401978,
0.11691322922706604,
-0.6239121556282043
],
[
-0.7399993538856506,
1.052412509918213,
0.4813897907733917
],
[
0.8472694158554077,
0.03495839983224869,
0.408494234085083
],
[
0.4836041033267975,
-0.893315851688385,
-2.9263083934783936
],
[
-0.7119348049163818,
-0.26077839732170105,
0.3266357183456421
],
[
0.3561705946922302,
0.42785871028900146,
-0.2723427712917328
],
[
0.7831430435180664,
0.2573946714401245,
0.5719699263572693
],
[
0.25285443663597107,
0.705287516117096,
-0.14834606647491455
],
[
-2.287341833114624,
0.03786015138030052,
-0.7166571617126465
],
[
-0.49070829153060913,
-0.3499802350997925,
0.2084587663412094
],
[
-0.7335411906242371,
-0.8834448456764221,
-0.8093544840812683
],
[
-0.26068437099456787,
-0.7952122092247009,
0.04987289011478424
],
[
-0.6977260708808899,
0.1956830769777298,
-0.21727332472801208
],
[
-1.7116235494613647,
-2.3844308853149414,
-4.228936195373535
],
[
-1.6811496019363403,
-1.7818690538406372,
1.044260859489441
],
[
0.8509222269058228,
-0.702034592628479,
0.2637418806552887
],
[
1.2929750680923462,
1.3764909505844116,
5.05552864074707
],
[
0.23153671622276306,
-0.13651517033576965,
-0.15110838413238525
]
] | null |
[
[
-61.099708557128906,
-12.524863243103027,
7.93453311920166
],
[
-12.524863243103027,
-65.81475067138672,
-1.4164149761199951
],
[
7.93453311920166,
-1.4164149761199951,
-54.66613006591797
]
] | true | null | null | -355.882751 | null | 1.985915 | 5.396747 |
{"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
| 2024-08-16T14:58:17 |
9684774147285577601290026267159641971816724600043600269969029284942944627755116528619914702310443647053979130582714221123203539920709480579958593244983086
|
PO_9684774147285577601290026
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_2_3500_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10507988631636473536765160859848399801019460856259242904043366107144494572747500353649971554981040371740610202944099270845359798576695754687884382499894913
|
CO_1050798863163647353676516
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
-1.3168530464172363
],
[
2.5342841148376465,
4.3895111083984375,
1.3168530464172363
],
[
0,
0,
16.31696891784668
]
] |
[
[
0.09354399889707565,
0.033980999141931534,
4.509469032287598
],
[
0.08814500272274017,
0.05487300083041191,
13.466050148010254
],
[
1.5752090215682983,
2.079871892929077,
5.816903114318848
],
[
1.6116559505462646,
2.032212972640991,
14.761149406433105
],
[
1.59974205493927,
-1.9207220077514648,
3.2943239212036133
],
[
1.6006720066070557,
-1.9871879816055298,
12.195635795593262
],
[
2.7888801097869873,
0.09753400087356567,
4.571365833282471
],
[
2.8112170696258545,
0.009197000414133072,
13.539505958557129
],
[
1.424178957939148,
-0.6503829956054688,
6.685815811157227
],
[
1.489132046699524,
-0.6484360098838806,
15.781961441040039
],
[
2.9258689880371094,
1.655500054359436,
6.834751129150391
],
[
2.8881120681762695,
1.6704260110855103,
15.722199440002441
],
[
2.8719570636749268,
-3.0981810092926025,
6.616377830505371
],
[
2.8373870849609375,
-3.029088020324707,
-0.5694379806518555
],
[
4.242370128631592,
-0.7845649719238281,
6.770049095153809
],
[
4.148138999938965,
-0.8216099739074707,
15.612438201904297
],
[
2.602231025695801,
-4.2355217933654785,
14.937772750854492
],
[
2.574323892593384,
-4.311708927154541,
7.704300880432129
],
[
1.7610629796981812,
2.0548720359802246,
1.371103048324585
],
[
1.663167953491211,
2.059988021850586,
10.232730865478516
],
[
1.6836400032043457,
-1.9361129999160767,
14.996808052062988
],
[
1.6993789672851562,
-1.9905740022659302,
7.820120811462402
],
[
2.8329451084136963,
0.007114999927580357,
0.14442700147628784
],
[
2.8267641067504883,
0.08349300175905228,
9.049079895019531
],
[
1.4859440326690674,
0.7699689865112305,
2.407412052154541
],
[
1.451746940612793,
0.7729269862174988,
11.358128547668457
],
[
2.856645107269287,
3.226562023162842,
2.4598538875579834
],
[
2.8734850883483887,
3.229412078857422,
11.376775741577148
],
[
2.9072020053863525,
-1.5424079895019531,
2.2102479934692383
],
[
2.910306930541992,
-1.5583620071411133,
11.197595596313477
],
[
4.209628105163574,
0.8174639940261841,
2.3504440784454346
],
[
4.203735828399658,
0.8691149950027466,
11.218671798706055
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8666943853673227297998173181885944923877738032851612988981186473980438969765495798933282412383996620410087075150636070231468853739470815175891924742814362
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.3930745124816895,
0.6102990508079529,
0.8529307842254639
],
[
3.541818857192993,
1.2334399223327637,
-3.8210299015045166
],
[
-19.898710250854492,
5.635690212249756,
-16.261064529418945
],
[
-27.90073585510254,
8.562291145324707,
-25.76458168029785
],
[
-19.18404769897461,
-5.652084827423096,
16.281099319458008
],
[
-21.041728973388672,
-5.791478157043457,
15.254311561584473
],
[
-0.7467222213745117,
-0.4720645248889923,
0.662741482257843
],
[
-1.7355985641479492,
1.067574143409729,
-4.534992218017578
],
[
3.0219833850860596,
17.32024383544922,
-16.648242950439453
],
[
2.836207866668701,
14.301470756530762,
-6.735815048217773
],
[
19.683467864990234,
-7.2619309425354,
13.199470520019531
],
[
3.2437875270843506,
0.25077590346336365,
-11.911945343017578
],
[
16.47508430480957,
19.52901840209961,
-31.679004669189453
],
[
4.079581260681152,
24.16919708251953,
13.877567291259766
],
[
-8.042046546936035,
0.9901860952377319,
-0.836235523223877
],
[
-19.09576988220215,
-9.398795127868652,
-53.297054290771484
],
[
-2.3184218406677246,
18.311960220336914,
-24.142606735229492
],
[
-8.520867347717285,
-0.2730315029621124,
-0.3598521947860718
],
[
19.086122512817383,
-5.385673522949219,
3.7790606021881104
],
[
-5.39617919921875,
10.988972663879395,
-25.563955307006836
],
[
13.037875175476074,
-3.523169994354248,
-27.383745193481445
],
[
-5.959885120391846,
-6.29931640625,
23.744821548461914
],
[
1.6370337009429932,
1.3672451972961426,
39.90308380126953
],
[
-6.168494701385498,
-0.8309320211410522,
-1.046514868736267
],
[
4.794061183929443,
-29.963186264038086,
32.22666549682617
],
[
1.8049947023391724,
-19.489999771118164,
19.428543090820312
],
[
13.558735847473145,
-18.253114700317383,
47.904422760009766
],
[
16.494441986083984,
-20.877670288085938,
30.56678581237793
],
[
18.170021057128906,
5.657852649688721,
-11.352328300476074
],
[
21.738235473632812,
7.917574882507324,
-14.224822998046875
],
[
-14.347821235656738,
-3.6036853790283203,
15.038494110107422
],
[
-6.239286422729492,
-0.8375980257987976,
2.843953847885132
]
] | null |
[
[
772.3237915039062,
39.56317138671875,
52.86526107788086
],
[
39.56317138671875,
832.3477172851562,
-71.2035140991211
],
[
52.86526107788086,
-71.2035140991211,
692.3890380859375
]
] | true | null | null | -84.088837 | null | 24.271912 | 57.389562 |
{"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
| 2024-08-16T14:48:46 |
8273742006926463310969492500946116813888643163429984449216912252978813801660808085028358511991904332082195162794150850878466440427683432881238841568167323
|
PO_8273742006926463310969492
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_8_11"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10509024841731766352928764678606306691511384381503552792465047863745719012830606063610276745627481951462440301305853830156473456630587341348537147317639308
|
CO_1050902484173176635292876
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
8.170990943908691,
0
],
[
0,
-2.248897075653076,
7.496322154998779
]
] |
[
[
7.470080852508545,
1.7293510437011719,
1.879480004310608
],
[
7.733306884765625,
2.8677430152893066,
5.959211826324463
],
[
1.7172750234603882,
0.5773980021476746,
2.271733045578003
],
[
5.924045085906982,
0.28376299142837524,
0.4027790129184723
],
[
2.470349073410034,
2.9049971103668213,
1.4143669605255127
],
[
4.903771877288818,
1.9488379955291748,
6.196436882019043
],
[
3.0302000045776367,
0.9068430066108704,
4.501532077789307
],
[
3.8025529384613037,
-0.25001999735832214,
7.083725929260254
],
[
0.1342719942331314,
5.464903831481934,
5.311042785644531
],
[
1.2986279726028442,
2.6367650032043457,
3.826870918273926
],
[
7.194637775421143,
6.700488090515137,
2.7426979541778564
],
[
2.3886659145355225,
4.359742164611816,
6.096386909484863
],
[
7.185120105743408,
0.7170519828796387,
7.086212158203125
],
[
4.752480983734131,
2.8063299655914307,
3.880851984024048
],
[
3.4388298988342285,
5.304380893707275,
0.7440860271453857
],
[
4.857057094573975,
4.877615928649902,
5.63702392578125
],
[
0.6848469972610474,
4.804107189178467,
1.2145999670028687
],
[
1.9586549997329712,
1.5849939584732056,
6.689949989318848
],
[
3.3260860443115234,
7.804759979248047,
0.2393839955329895
],
[
3.393857002258301,
6.708347797393799,
4.814917087554932
],
[
5.038790225982666,
3.560940980911255,
1.4880950450897217
],
[
6.970379829406738,
4.154766082763672,
3.396859884262085
],
[
1.9255290031433105,
6.405043125152588,
2.6424601078033447
],
[
6.196588039398193,
-0.9931010007858276,
5.534670829772949
],
[
0.9553710222244263,
-0.8517289757728577,
7.3321709632873535
],
[
0.7864559888839722,
0.031091000884771347,
4.54752779006958
],
[
3.296138048171997,
4.484630107879639,
3.562609910964966
],
[
0.4337629973888397,
7.143185138702393,
0.4245679974555969
],
[
4.569499969482422,
0.7032080292701721,
2.425945997238159
],
[
6.4546799659729,
1.0064589977264404,
4.1227641105651855
],
[
5.046339988708496,
6.095623016357422,
3.220184087753296
],
[
5.883984088897705,
5.771309852600098,
0.25147199630737305
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6796597687589211348905030374910619326484338729152806354385159221752677696253302970244992988081754476830866003528078536491411499373437508430908307553577630
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.8961124420166016,
2.4661474227905273,
1.282353162765503
],
[
-1.4881619215011597,
2.110555410385132,
-0.4713371694087982
],
[
2.5305333137512207,
0.09963825345039368,
-1.166526436805725
],
[
1.047380805015564,
-0.12225282937288284,
-1.189995527267456
],
[
0.9214912056922913,
-0.0005455299979075789,
2.7131357192993164
],
[
-0.8202484846115112,
-1.1353435516357422,
0.5183234214782715
],
[
3.6293227672576904,
1.0954324007034302,
0.514921247959137
],
[
1.8959345817565918,
-0.5825238227844238,
-0.8681199550628662
],
[
1.1911089420318604,
0.6176992654800415,
-1.122592806816101
],
[
-0.492483913898468,
2.2300684452056885,
0.7492961883544922
],
[
2.1640491485595703,
2.3317270278930664,
0.6818162202835083
],
[
-2.5406546592712402,
-3.633594274520874,
-3.7455174922943115
],
[
-4.573026180267334,
3.1289002895355225,
1.0009537935256958
],
[
1.8331819772720337,
-0.7832857370376587,
0.09099195897579193
],
[
-1.4730095863342285,
0.021953260526061058,
1.4816104173660278
],
[
3.9442901611328125,
-2.0080511569976807,
0.9155299663543701
],
[
-1.9361886978149414,
-1.9451369047164917,
1.4573615789413452
],
[
0.44456520676612854,
0.8641083836555481,
-2.094088077545166
],
[
0.6763997673988342,
1.1355676651000977,
4.0280303955078125
],
[
-2.783750057220459,
0.7844597697257996,
3.25111985206604
],
[
1.4963958263397217,
-0.7521875500679016,
-1.1452991962432861
],
[
0.09267093241214752,
-0.9559196829795837,
-0.09815263003110886
],
[
1.2600491046905518,
0.279906690120697,
0.7608034014701843
],
[
-1.579482913017273,
-0.7508023977279663,
-0.23894019424915314
],
[
4.479493618011475,
-3.4910502433776855,
-3.831604480743408
],
[
-0.8260996341705322,
-2.7253007888793945,
2.434465169906616
],
[
-6.2884521484375,
-1.4012656211853027,
-2.1580193042755127
],
[
-0.46994897723197937,
-0.023482410237193108,
-1.4825034141540527
],
[
-0.551559567451477,
-0.8565202355384827,
-0.9988092184066772
],
[
-0.3110348582267761,
1.887916088104248,
0.33374136686325073
],
[
-0.6306612491607666,
-0.13050910830497742,
-3.4199137687683105
],
[
2.0540053844451904,
2.2437961101531982,
1.8169835805892944
]
] | null |
[
[
82.99308776855469,
-8.97746753692627,
0.29082199931144714
],
[
-8.97746753692627,
96.92218780517578,
2.6190319061279297
],
[
0.29082199931144714,
2.6190319061279297,
80.11509704589844
]
] | true | null | null | -373.241821 | null | 3.075537 | 6.850875 |
{"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
| 2024-08-16T14:17:05 |
1592708802212308668048357759795047063266749199034854181653697536817922256666167615571142712997061093173047390192508725134664051793040571953990261380903373
|
PO_1592708802212308668048357
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_9_3500_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10513954608611818886818695625115234783932474431382455346373543859461101084801160894758480974723577696445628604151662386324001975609072823384148052723914690
|
CO_1051395460861181888681869
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.738677978515625,
0,
0
],
[
2.6879029273986816,
4.860576152801514,
0
],
[
2.2487549781799316,
-1.2435640096664429,
8.565662384033203
]
] |
[
[
7.703495979309082,
2.1568610668182373,
3.0808770656585693
],
[
6.024680137634277,
-0.42628198862075806,
7.488063812255859
],
[
3.449742078781128,
-0.29204100370407104,
3.325870990753174
],
[
4.201603889465332,
2.0988240242004395,
7.368027210235596
],
[
4.983430862426758,
1.8266719579696655,
3.2850050926208496
],
[
3.4180119037628174,
-1.0356500148773193,
7.435947895050049
],
[
1.065045952796936,
-0.42228299379348755,
3.276563882827759
],
[
7.551856994628906,
1.229382038116455,
7.7318267822265625
],
[
2.0802628993988037,
0.39921000599861145,
0.8496770262718201
],
[
5.5565409660339355,
0.8965610265731812,
5.159700870513916
],
[
6.414867877960205,
2.6302120685577393,
1.2218849658966064
],
[
4.381663799285889,
3.5155980587005615,
5.449181079864502
],
[
4.736302852630615,
0.20809000730514526,
1.125285029411316
],
[
2.7851150035858154,
0.9894610047340393,
5.243502140045166
],
[
3.539971113204956,
2.4042069911956787,
0.9683259725570679
],
[
7.121349811553955,
3.4908270835876465,
5.515564918518066
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7005159226730765402530597418472987670851237427688125168109330059890217226096721864568732979565379838077086276601590868664780817818401316721810738040630524
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.7749749422073364,
0.1388302892446518,
2.7228567600250244
],
[
-2.4961860179901123,
-3.5925259590148926,
-2.285220146179199
],
[
1.9987194538116455,
-2.9478325843811035,
-2.3408992290496826
],
[
0.4883224070072174,
-3.4659359455108643,
1.7241320610046387
],
[
-2.2969608306884766,
3.29628586769104,
-4.375295162200928
],
[
-6.220034122467041,
1.8160558938980103,
0.531856894493103
],
[
-3.2577691078186035,
-0.5570714473724365,
-2.6091320514678955
],
[
0.36196693778038025,
4.6430840492248535,
-3.618535041809082
],
[
1.188302755355835,
-1.6821861267089844,
6.3127522468566895
],
[
2.7798104286193848,
-0.28579503297805786,
5.438920497894287
],
[
-0.17968414723873138,
1.20427668094635,
-0.5236972570419312
],
[
-0.32526007294654846,
-0.9267334342002869,
-1.545539140701294
],
[
3.492297410964966,
-1.2807105779647827,
0.6149206161499023
],
[
0.3193991184234619,
2.19857120513916,
2.6519908905029297
],
[
-0.9425315260887146,
4.550342559814453,
2.257246971130371
],
[
3.3147294521331787,
-3.1091105937957764,
-4.956312656402588
]
] | null |
[
[
38.93928527832031,
8.055147171020508,
5.473226070404053
],
[
8.055147171020508,
25.478775024414062,
-4.956273078918457
],
[
5.473226070404053,
-4.956273078918457,
79.79306030273438
]
] | true | null | null | -186.259094 | null | 4.620928 | 6.72451 |
{"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
| 2024-08-16T14:15:01 |
12920481705590984137372639269266848537761443425218125629144234583367476663034363641942460016641282114232165888872940596057020927905491576577765952479842566
|
PO_1292048170559098413737263
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_9_3500_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10519041738666758972046603420524561209522326977282428664669160378724499048895900025145490466235992725280968960283135935297102032901469267172804754303425578
|
CO_1051904173866675897204660
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
6.701425075531006,
0,
0
],
[
0,
5.154942035675049,
0
],
[
0,
0,
5.154942035675049
]
] |
[
[
2.4961628913879395,
2.867302894592285,
3.2415590286254883
],
[
3.9525630474090576,
2.9866719245910645,
1.621543049812317
],
[
1.7785520553588867,
3.1130731105804443,
0.5246279835700989
],
[
6.701383113861084,
4.322041988372803,
2.2864530086517334
],
[
4.142397880554199,
1.341405987739563,
0.06644199788570404
],
[
2.1198790073394775,
0.47870099544525146,
1.207617998123169
],
[
1.5992950201034546,
5.008092880249023,
3.775799036026001
],
[
4.530959129333496,
0.5024769902229309,
2.740787982940674
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10514133892448883595444135253929483571981792790852066866071745026467883519080846694265004050467157707587445738705324800546184241467372402031457222112295651
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.189404010772705,
-3.0981640815734863,
2.894075632095337
],
[
4.8313093185424805,
4.074032783508301,
-0.33389759063720703
],
[
-1.355448842048645,
-0.3255669176578522,
-0.4203433692455292
],
[
-0.9175472855567932,
-0.444138765335083,
-1.3095555305480957
],
[
-0.4587218761444092,
-2.7710793018341064,
-2.4371142387390137
],
[
0.49140670895576477,
0.28954726457595825,
1.6082299947738647
],
[
0.5198593139648438,
2.6182820796966553,
1.3584802150726318
],
[
-0.9214772582054138,
-0.3428921103477478,
-1.3598943948745728
]
] | null |
[
[
-8.07668399810791,
3.2822461128234863,
-5.704805850982666
],
[
3.2822461128234863,
-8.636619567871094,
3.7253949642181396
],
[
-5.704805850982666,
3.7253949642181396,
2.843122959136963
]
] | true | null | null | -85.734177 | null | 3.039255 | 6.328569 |
{"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
| 2024-08-16T14:49:57 |
7058194162969956114896083440928267528486530745179982952818119640535989643516964069671638688618285891364420428331849209929428367994619553772763519512944652
|
PO_7058194162969956114896083
|
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
|
MD_3580205984756795750502668
| null |
[
"Re_iter1_sc_elastic_B222_dist03_0_3500_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10529039360179858150215694038912296782635959064042538460947532683931671776526905106618416818023835189914469394997734544812691899143321952643657478862824698
|
CO_1052903936017985815021569
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
4.895090103149414,
0,
16.31696891784668
]
] |
[
[
5.087601184844971,
0.021215999498963356,
4.518421173095703
],
[
5.139033794403076,
0.03276500105857849,
13.446392059326172
],
[
4.2656378746032715,
-2.363524913787842,
4.507911205291748
],
[
6.786491870880127,
2.0105059146881104,
13.458250999450684
],
[
4.159451007843018,
2.4899749755859375,
4.526470184326172
],
[
6.754601001739502,
-1.9549449682235718,
13.447894096374512
],
[
2.8586390018463135,
0.028853999450802803,
4.531053066253662
],
[
7.8700480461120605,
0.0066559999249875546,
13.450077056884766
],
[
6.499879837036133,
-0.7538869976997375,
6.751336097717285
],
[
6.467617988586426,
-0.7229430079460144,
15.604558944702148
],
[
5.3561201095581055,
-2.7219080924987793,
6.768588066101074
],
[
7.938529968261719,
1.623075008392334,
15.67675495147705
],
[
5.37260103225708,
1.2204710245132446,
6.769739151000977
],
[
7.926325798034668,
-3.125394105911255,
15.665553092956543
],
[
4.162199020385742,
-0.7153130173683167,
6.80220890045166
],
[
9.201655387878418,
-0.8442929983139038,
15.6570463180542
],
[
2.6023120880126953,
-4.299717903137207,
0.21504899859428406
],
[
5.1115570068359375,
0.023566000163555145,
8.971877098083496
],
[
1.708076000213623,
2.04441499710083,
0.13354499638080597
],
[
4.268864154815674,
-2.368828058242798,
9.013843536376953
],
[
1.7784030437469482,
-1.9936039447784424,
0.18797799944877625
],
[
4.213342189788818,
2.4510269165039062,
8.982231140136719
],
[
2.8770298957824707,
0.026538999751210213,
0.14838099479675293
],
[
2.8800790309906006,
0.01394800003618002,
8.99960994720459
],
[
1.4828219413757324,
0.8847519755363464,
2.2932839393615723
],
[
6.514616012573242,
0.8604069948196411,
11.281164169311523
],
[
2.8253190517425537,
3.2693090438842773,
2.3398680686950684
],
[
5.398879051208496,
-1.154731035232544,
11.244152069091797
],
[
2.8650870323181152,
-1.56312894821167,
2.3097469806671143
],
[
5.332693099975586,
2.8731400966644287,
11.304243087768555
],
[
4.181984901428223,
0.8654239773750305,
2.3095459938049316
],
[
4.252925872802734,
0.858951985836029,
11.249343872070312
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7805850586362295943267282683496563914281429872295019050580772345126175493902289746539553161154221720385033743977133177350049544609950869291107127511203857
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.765895843505859,
2.023761749267578,
0.35836368799209595
],
[
2.3346283435821533,
0.20824803411960602,
-2.7910287380218506
],
[
-4.016589164733887,
3.039923667907715,
0.5086871385574341
],
[
-2.6002800464630127,
4.291193962097168,
-3.882676839828491
],
[
0.7491376399993896,
-4.651178359985352,
-0.40633654594421387
],
[
-1.80908203125,
-4.993463039398193,
-2.7614264488220215
],
[
-1.5424762964248657,
0.2689443528652191,
0.619404673576355
],
[
2.011873722076416,
0.9666364192962646,
-3.18721604347229
],
[
10.06900691986084,
1.434374451637268,
0.23363658785820007
],
[
-5.316941738128662,
11.716140747070312,
-47.0457878112793
],
[
0.7319105267524719,
-8.396317481994629,
-0.08215206861495972
],
[
11.866113662719727,
-6.824380397796631,
-46.76902770996094
],
[
0.21657106280326843,
10.778553009033203,
-0.44226840138435364
],
[
-0.7315384745597839,
11.65280532836914,
-55.77607345581055
],
[
-10.406970024108887,
-2.5552008152008057,
-0.9084704518318176
],
[
-12.879145622253418,
-8.934351921081543,
-52.9418830871582
],
[
1.566909670829773,
0.5256726145744324,
59.62240982055664
],
[
5.298120498657227,
0.9753075838088989,
1.1855849027633667
],
[
-6.961772441864014,
0.6888952851295471,
52.94120407104492
],
[
-2.934006690979004,
2.3992533683776855,
0.49969711899757385
],
[
11.263700485229492,
-6.359920024871826,
50.275733947753906
],
[
-0.5331589579582214,
-3.3239119052886963,
0.3612750172615051
],
[
0.4897303283214569,
0.471595823764801,
37.6306037902832
],
[
-2.269176483154297,
0.504730224609375,
0.5715996623039246
],
[
8.310792922973633,
-3.698812246322632,
3.6657772064208984
],
[
9.86787223815918,
-0.840416669845581,
-0.8187775611877441
],
[
1.6267708539962769,
-10.259573936462402,
3.017488956451416
],
[
-1.2346585988998413,
-9.495655059814453,
-0.34449175000190735
],
[
0.6672403216362,
9.102261543273926,
4.186731338500977
],
[
3.0151023864746094,
7.878016471862793,
-1.3598401546478271
],
[
-10.092803001403809,
1.5985316038131714,
4.504748821258545
],
[
-11.52253532409668,
-0.19169023633003235,
-0.6654983758926392
]
] | null |
[
[
699.9224853515625,
34.290069580078125,
9.234304428100586
],
[
34.290069580078125,
763.7976684570312,
-2.074115037918091
],
[
9.234305381774902,
-2.074115037918091,
421.79998779296875
]
] | true | null | null | -185.457626 | null | 18.298003 | 59.645312 |
{"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
| 2024-08-16T15:04:09 |
5399122735359754928429431431582126128635731340317010100561521083719418331406026306947176441072589703338485913582071568598860360910110712791155492322961540
|
PO_5399122735359754928429431
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_10_20",
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_10_23"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10531632358705102215229841933306780874774944006528656507251305555723582901684679508150587193502868789406831842766307526038446908230226722075556043601813764
|
CO_1053163235870510221522984
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-4.383397102355957,
0
],
[
2.5307559967041016,
4.383397102355957,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.6218279600143433,
-0.7105820178985596,
3.4235329627990723
],
[
1.6375210285186768,
-0.7184669971466064,
7.925665855407715
],
[
2.797947883605957,
1.4705649614334106,
3.423430919647217
],
[
2.8289248943328857,
1.4685920476913452,
7.888981819152832
],
[
2.809340000152588,
-2.870781898498535,
3.407186985015869
],
[
2.8394269943237305,
-2.8913450241088867,
7.924046993255615
],
[
3.9842638969421387,
-0.7181220054626465,
3.442641019821167
],
[
4.037135124206543,
-0.7156810164451599,
7.9323930740356445
],
[
1.6365159749984741,
0.8163830041885376,
1.1667569875717163
],
[
1.6349949836730957,
0.7929720282554626,
5.6544880867004395
],
[
2.814333915710449,
2.9951798915863037,
1.1511930227279663
],
[
2.8274478912353516,
3.005729913711548,
5.711319923400879
],
[
2.836458921432495,
-1.3469959497451782,
1.1932259798049927
],
[
2.859261989593506,
-1.3530189990997314,
5.681653022766113
],
[
4.017116069793701,
0.7997609972953796,
1.1908409595489502
],
[
4.039680004119873,
0.7940070033073425,
5.641554832458496
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2047233482930580678073390290475275669056025154630966180593371045938137631334044532593415629818729293984935543632486387863910419098680460632799716171097011
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-5.09318733215332,
0.5481926202774048,
0.02587733045220375
],
[
-3.8796463012695312,
0.5694628357887268,
0.11711499840021133
],
[
0.48473405838012695,
2.6482691764831543,
0.06668365001678467
],
[
0.37170886993408203,
1.9384782314300537,
0.15797075629234314
],
[
-0.1307172328233719,
-2.4491021633148193,
0.012616310268640518
],
[
-0.31792283058166504,
-1.4654395580291748,
-0.04014575853943825
],
[
5.554470062255859,
1.0054066181182861,
-0.2169029265642166
],
[
3.7996513843536377,
0.8391689658164978,
0.02503947913646698
],
[
-4.6482014656066895,
-0.3636936843395233,
-0.06036251038312912
],
[
-4.082002639770508,
0.2690514326095581,
0.08874306082725525
],
[
0.7105114459991455,
1.1642484664916992,
0.29866084456443787
],
[
0.6827768087387085,
0.3763347566127777,
-0.3635066747665405
],
[
-0.7634437084197998,
-3.2365152835845947,
-0.3230273425579071
],
[
-1.1047933101654053,
-3.3479626178741455,
0.15555699169635773
],
[
4.505725383758545,
0.5527709722518921,
-0.1414622962474823
],
[
3.910503387451172,
0.9513702392578125,
0.19688698649406433
]
] | null |
[
[
174.86314392089844,
0.603223979473114,
0.05563899874687195
],
[
0.603223979473114,
165.34164428710938,
0.03202600032091141
],
[
0.05563899874687195,
0.03202600032091141,
66.34149169921875
]
] | true | null | null | -183.453949 | null | 3.353989 | 5.648896 |
{"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
| 2024-08-16T15:12:47 |
1682640460042599653895453199514332180039857484373637713500566105259038294218175929683899475033140415885388174288027771801793031133283653768360646626336722
|
PO_1682640460042599653895453
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_elastic_B222_dist03_3_7"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10543645597283251011624474307230828010495271807397708807918652178056194238760992358793048074755880074761835568542194652769041874283678167240770145909061880
|
CO_1054364559728325101162447
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
0,
0,
6.259970188140869
]
] |
[
[
3.6807680130004883,
4.7345662117004395,
3.5524449348449707
],
[
1.3414560556411743,
1.8584059476852417,
2.0063700675964355
],
[
5.213817119598389,
2.448138952255249,
3.9432859420776367
],
[
5.569424152374268,
4.320027828216553,
2.227992057800293
],
[
2.991955041885376,
1.3084319829940796,
3.685563087463379
],
[
4.78385591506958,
0.6962059736251831,
2.114686965942383
],
[
3.454586982727051,
3.151988983154297,
5.237905025482178
],
[
3.7609450817108154,
2.785581111907959,
2.1850669384002686
],
[
5.164595127105713,
2.498231887817383,
0.2945860028266907
],
[
4.824635028839111,
0.5675730109214783,
5.416501045227051
],
[
3.8988680839538574,
4.7481889724731445,
0.7782390117645264
],
[
5.612717151641846,
4.267977237701416,
5.193164825439453
],
[
3.063138961791992,
1.171515941619873,
0.5403159856796265
],
[
1.4724780321121216,
1.6669230461120605,
5.162353038787842
],
[
7.263032913208008,
3.546233892440796,
0.5612030029296875
],
[
7.332228183746338,
3.521346092224121,
3.6029510498046875
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6431444175625881823385211034324850534067446794036032116187355662920297082929441818144804950515916512589568879584723379766936150452357898793412323058507779
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5479934215545654,
4.739546775817871,
1.1911993026733398
],
[
-1.6342538595199585,
1.6539498567581177,
3.1798152923583984
],
[
0.3048567473888397,
-5.0458598136901855,
-5.271908760070801
],
[
2.509242534637451,
-4.743588924407959,
0.6015303730964661
],
[
4.931366443634033,
-1.762677550315857,
0.22782813012599945
],
[
2.8074045181274414,
-0.12685808539390564,
-0.8849644660949707
],
[
-5.7048845291137695,
0.8642830848693848,
2.5811636447906494
],
[
-3.567167282104492,
2.144352912902832,
-4.379515171051025
],
[
2.0421009063720703,
-1.2892274856567383,
6.537211894989014
],
[
4.6209516525268555,
-2.3143224716186523,
-4.215785980224609
],
[
-6.470460891723633,
-2.7146072387695312,
-4.74562931060791
],
[
-1.6018935441970825,
4.240353584289551,
-1.7627367973327637
],
[
1.3303542137145996,
3.498494863510132,
-0.38614219427108765
],
[
-2.9238359928131104,
-1.2706857919692993,
5.421795845031738
],
[
3.1116433143615723,
1.3083571195602417,
2.589265823364258
],
[
-1.3034143447875977,
0.8183348178863525,
-0.683115541934967
]
] | null |
[
[
349.3720397949219,
42.00700759887695,
-0.02359900064766407
],
[
42.00700759887695,
308.4015197753906,
-4.089776992797852
],
[
-0.02359900064766407,
-4.089776992797852,
320.5560302734375
]
] | true | null | null | -137.311203 | null | 5.330234 | 8.470948 |
{"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
| 2024-08-16T15:25:36 |
1123011790099930980551864568135512818855504348782314263751439900962975086052405034482697673205656128162753940989759310980573352517702596697871562225413286
|
PO_1123011790099930980551864
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_5_3500_3"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10544424672567755069085490855362752996189282680560498318198931389596871517053339622884205901213143303732424566439630696686050112029124909595720624889409078
|
CO_1054442467256775506908549
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.844844818115234,
0,
0
],
[
-2.9224228858947754,
5.0617852210998535,
0
],
[
0,
0,
9.461080551147461
]
] |
[
[
0.38667699694633484,
3.0140650272369385,
6.617016792297363
],
[
2.8022830486297607,
1.1745829582214355,
4.442913055419922
],
[
0.1702129989862442,
5.017093181610107,
9.381640434265137
],
[
1.9743850231170654,
0.2371329963207245,
2.425283908843994
],
[
-0.9885990023612976,
2.209207057952881,
8.854623794555664
],
[
0.5142819881439209,
2.4813060760498047,
1.9126919507980347
],
[
0.15831699967384338,
0.3637180030345917,
0.5600860118865967
],
[
-1.2577229738235474,
3.1386160850524902,
3.9842910766601562
],
[
3.6214540004730225,
3.4308269023895264,
6.024466037750244
],
[
1.3240280151367188,
3.979604959487915,
4.6996378898620605
],
[
0.29830101132392883,
1.2307310104370117,
4.653876781463623
],
[
3.0647659301757812,
3.9539060592651367,
8.338082313537598
],
[
2.3773910999298096,
0.09703599661588669,
6.87679386138916
],
[
1.6985039710998535,
1.9793410301208496,
9.20052719116211
],
[
1.715232014656067,
5.020905017852783,
2.5927670001983643
],
[
5.222032070159912,
0.7632039785385132,
7.01589822769165
],
[
3.4443740844726562,
2.812556028366089,
1.4883400201797485
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9346487575371691943920713468112617785182217708780688057069691842390396738672728161817011377901090630353704330984006866276769673160415446621016597979002341
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.7958595752716064,
-1.1846450567245483,
3.432238817214966
],
[
1.7845066785812378,
0.9971119165420532,
1.619574785232544
],
[
1.6277570724487305,
-1.1472200155258179,
0.05356378108263016
],
[
-0.4816874861717224,
-1.396464467048645,
-1.2062811851501465
],
[
-0.73790442943573,
2.817399024963379,
1.1811021566390991
],
[
-0.36788833141326904,
2.9048471450805664,
1.5399678945541382
],
[
-2.1880033016204834,
-1.8395944833755493,
2.6349120140075684
],
[
0.42401939630508423,
0.2519536018371582,
-2.273453950881958
],
[
-2.1555659770965576,
-0.7595831751823425,
0.9443933367729187
],
[
1.2706931829452515,
0.1530492752790451,
-1.2749836444854736
],
[
0.17637863755226135,
-1.1361567974090576,
-1.5878880023956299
],
[
-0.08033806085586548,
-2.695549964904785,
-0.3089706003665924
],
[
-1.395664095878601,
2.7488677501678467,
-0.7147731781005859
],
[
2.1028480529785156,
2.393918037414551,
-2.432070016860962
],
[
0.40243661403656006,
0.7690966725349426,
-0.8590274453163147
],
[
-2.6083130836486816,
-2.6657660007476807,
-2.607548952102661
],
[
-0.5693362951278687,
-0.21105143427848816,
1.8593333959579468
]
] | null |
[
[
-6.544130802154541,
-0.9147940278053284,
-13.087064743041992
],
[
-0.9147940278053284,
10.370862007141113,
1.5564210414886475
],
[
-13.087064743041992,
1.5564210414886475,
27.325870513916016
]
] | true | null | null | -195.740311 | null | 2.800613 | 4.582628 |
{"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
| 2024-08-16T14:11:57 |
1230801624994825741102831297839731192568361047915787233023161569156839591034780531169764983750288447490297921586673559816309102251733123731414015227042780
|
PO_1230801624994825741102831
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_interstitials_HCP2_crowdionB_3500_7"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10547260156359487944514712606695891052263660421418224161534727774615225480085552676029144258805141205656777914891917027160043277361223222000040087237632526
|
CO_1054726015635948794451471
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
1.3414219617843628,
2.3234119415283203,
8.942813873291016
]
] |
[
[
1.8555099964141846,
0.9925209879875183,
3.593453884124756
],
[
8.455936431884766,
5.043619155883789,
7.893396854400635
],
[
5.912100791931152,
3.5371129512786865,
3.4476170539855957
],
[
4.336140155792236,
2.613161087036133,
7.851502895355225
],
[
5.042696952819824,
0.9732769727706909,
2.9794139862060547
],
[
5.64011287689209,
4.776449203491211,
7.57747220993042
],
[
3.1335270404815674,
3.3102118968963623,
3.2526071071624756
],
[
1.434211015701294,
2.462594985961914,
8.129552841186523
],
[
6.096258163452148,
1.7909120321273804,
0.823108971118927
],
[
6.0072197914123535,
2.0046958923339844,
5.587296962738037
],
[
4.56627893447876,
3.876534938812256,
1.001682996749878
],
[
4.344807147979736,
4.431520938873291,
5.682383060455322
],
[
3.25091290473938,
1.4642410278320312,
1.4114019870758057
],
[
3.0561881065368652,
2.097646951675415,
5.71233606338501
],
[
7.571786880493164,
4.125833034515381,
1.2054450511932373
],
[
7.056242942810059,
4.60115385055542,
5.393852233886719
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6969976327004278603407783278597334798652545924998181208315413438100167808061873365592947168161523320327509054252302231692348759274555419399986728719820759
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.760764479637146,
0.30698055028915405,
-2.2037837505340576
],
[
0.2564275562763214,
0.24731720983982086,
-3.100675582885742
],
[
-0.006985269952565432,
-1.1388423442840576,
-1.1766575574874878
],
[
-0.8649836182594299,
-1.2233729362487793,
0.6255847215652466
],
[
-2.4243361949920654,
1.8781824111938477,
5.486150741577148
],
[
2.4927890300750732,
1.634997844696045,
3.6804144382476807
],
[
1.404341697692871,
-0.4791375398635864,
2.5694305896759033
],
[
2.8457155227661133,
-0.049732621759176254,
-5.974796295166016
],
[
-0.09594333171844482,
0.3675770163536072,
4.430677890777588
],
[
-1.8766402006149292,
0.5694655179977417,
0.20266249775886536
],
[
1.611329436302185,
1.0274231433868408,
0.32957762479782104
],
[
-1.9351361989974976,
-1.9220733642578125,
-2.0273361206054688
],
[
-1.4339553117752075,
1.3444710969924927,
-2.6975791454315186
],
[
-0.3810880482196808,
-0.2698613107204437,
0.2935885190963745
],
[
-3.1302695274353027,
-2.7705931663513184,
-0.3849206864833832
],
[
1.777951717376709,
0.4770489037036896,
-0.05236677825450897
]
] | null |
[
[
24.907102584838867,
9.152843475341797,
4.102970123291016
],
[
9.152843475341797,
22.650100708007812,
0.49715301394462585
],
[
4.102970123291016,
0.49715301394462585,
40.48675537109375
]
] | true | null | null | -191.41983 | null | 3.219462 | 6.618063 |
{"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
| 2024-08-16T15:26:16 |
6301024510007747892500645342751413019636782906558356149847896045108791864973009111140559280037652061080091176983423900115280839891349513752373406473534690
|
PO_6301024510007747892500645
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_10_3500_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10576894301639911746087325692704898090244396000627863744079271193560901497140469041679546176498432219345383922240204436467207589911046057172338275441445774
|
CO_1057689430163991174608732
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.554282188415527,
0,
0
],
[
2.7771389484405518,
4.810147762298584,
0
],
[
0,
0,
6.259970188140869
]
] |
[
[
2.0351850986480713,
1.6325900554656982,
4.796377182006836
],
[
5.689015865325928,
1.0438510179519653,
3.240262031555176
],
[
5.016392230987549,
4.671520233154297,
3.4315900802612305
],
[
5.287550926208496,
2.9775779247283936,
1.7970759868621826
],
[
3.472162961959839,
2.0478129386901855,
3.2501320838928223
],
[
7.063086032867432,
3.358717918395996,
3.4383909702301025
],
[
1.8491259813308716,
1.3192219734191895,
1.619081974029541
],
[
3.2281150817871094,
3.8319718837738037,
1.96212899684906
],
[
5.783899784088135,
0.9289420247077942,
0.0803309977054596
],
[
5.284224033355713,
2.5356860160827637,
4.860874176025391
],
[
4.991432189941406,
4.318480014801025,
0.04445600137114525
],
[
3.4071269035339355,
3.853203058242798,
4.801854133605957
],
[
3.9026401042938232,
0.2871699929237366,
1.5507839918136597
],
[
3.7678520679473877,
2.209476947784424,
0.2053299993276596
],
[
7.309313774108887,
3.15356707572937,
0.17941200733184814
],
[
4.1185407638549805,
0.311396986246109,
4.9845781326293945
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12654654520932512669149414656731824155482220396359674109565127737400053396482268239868220784018697943613648683244423244203936199347334215838743707744824198
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-3.2036256790161133,
-4.198465347290039,
7.072667121887207
],
[
-0.7613489031791687,
-2.442622661590576,
-3.274930715560913
],
[
4.883960247039795,
-2.6304562091827393,
-1.5474644899368286
],
[
8.799503326416016,
-5.348457336425781,
2.6340785026550293
],
[
6.707950115203857,
-5.9484076499938965,
-3.6287851333618164
],
[
-4.231820583343506,
2.65698504447937,
-4.499221324920654
],
[
-1.86005437374115,
2.734194040298462,
1.1601186990737915
],
[
-2.869211435317993,
6.9008378982543945,
-4.035082817077637
],
[
2.6346170902252197,
-2.9473624229431152,
6.552118301391602
],
[
4.596006393432617,
2.524265766143799,
-4.67612361907959
],
[
2.4273128509521484,
5.180069446563721,
-0.24663321673870087
],
[
-6.591273307800293,
3.500493288040161,
-2.5055649280548096
],
[
4.6712327003479,
-2.530323028564453,
2.3537120819091797
],
[
-1.611204743385315,
-2.413954734802246,
3.5924794673919678
],
[
-8.842742919921875,
6.11142110824585,
1.678539514541626
],
[
-4.749115943908691,
-1.148573398590088,
-0.6299147605895996
]
] | null |
[
[
353.2082824707031,
-40.684627532958984,
1.0175600051879883
],
[
-40.684627532958984,
305.8802795410156,
2.925373077392578
],
[
1.0175600051879883,
2.925373077392578,
332.23388671875
]
] | true | null | null | -135.254501 | null | 7.017236 | 10.879387 |
{"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
| 2024-08-16T15:03:51 |
4605157438060483669749086392785240470205465564480583552499450185344010340758258953849313311361018112238794319873226365283349665093923295982374346548645248
|
PO_4605157438060483669749086
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_5_3500_0"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10589606890045593728785513833495761541900531927444501273658702504056863266254633658858744860270255363915063930301179414864961717251765757522775272225501653
|
CO_1058960689004559372878551
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
-0.8946580290794373,
1.9761300086975098,
3.1587350368499756
],
[
1.810505986213684,
3.9525399208068848,
2.494389057159424
],
[
0.4333150088787079,
1.599071979522705,
1.4217469692230225
],
[
1.4390779733657837,
2.2215380668640137,
8.460681915283203
],
[
4.153576850891113,
0.37575700879096985,
5.034135818481445
],
[
-0.9576389789581299,
2.2522459030151367,
8.334948539733887
],
[
3.308245897293091,
1.7048020362854004,
1.294442057609558
],
[
-1.1017099618911743,
4.120475769042969,
2.259042978286743
],
[
2.1884829998016357,
1.4217400550842285,
3.6552910804748535
],
[
-0.5716440081596375,
3.9835031032562256,
6.699052810668945
],
[
0.5325409770011902,
1.1452749967575073,
6.282583236694336
],
[
0.5749660134315491,
3.163590908050537,
4.584177017211914
],
[
2.2116990089416504,
4.149787902832031,
7.0047712326049805
],
[
-2.0960850715637207,
3.6347739696502686,
4.7086968421936035
],
[
3.011557102203369,
1.6874920129776,
6.481348037719727
],
[
0.1296759992837906,
4.653244972229004,
8.814173698425293
],
[
3.0880939960479736,
4.08400297164917,
0.31178298592567444
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4230876938264521455927911573825805709248434320311181576516426728818366781990322436190616412310027322356357549558537848474127178537703836514068935829641414
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.23659652471542358,
-3.3770089149475098,
6.03494119644165
],
[
-0.9225716590881348,
0.32901543378829956,
-1.1621795892715454
],
[
3.242079734802246,
-1.763362169265747,
0.6589686274528503
],
[
2.5532259941101074,
-0.07462409883737564,
-1.3760000467300415
],
[
1.1716210842132568,
2.608105182647705,
-5.5858378410339355
],
[
-1.6597172021865845,
-2.458982229232788,
-0.500009298324585
],
[
-3.9250826835632324,
-0.9085440039634705,
1.4168365001678467
],
[
2.9227380752563477,
3.5754756927490234,
0.7427586317062378
],
[
-2.086711883544922,
-0.7775987386703491,
1.4162853956222534
],
[
-1.2209079265594482,
-0.6017062067985535,
-2.8516461849212646
],
[
3.4356002807617188,
4.392571926116943,
-1.3144445419311523
],
[
-0.5489019155502319,
-3.482771873474121,
0.40760812163352966
],
[
-2.632718563079834,
-3.3661229610443115,
2.76920223236084
],
[
-0.8199009895324707,
0.8471832871437073,
-1.3038594722747803
],
[
-0.5309539437294006,
2.0951406955718994,
1.125975251197815
],
[
2.1876320838928223,
1.0480024814605713,
2.6126863956451416
],
[
-0.9290416240692139,
1.9156018495559692,
-3.0910227298736572
]
] | null |
[
[
79.95756530761719,
13.409991264343262,
0.7524510025978088
],
[
13.409991264343262,
72.85291290283203,
7.059539794921875
],
[
0.7524510025978088,
7.059539794921875,
117.76856231689453
]
] | true | null | null | -192.0242 | null | 3.823802 | 6.919587 |
{"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
| 2024-08-16T15:31:34 |
2051970380497188713443799875243948884928503220433705790541371774588294242330521167382706057191830384775262825912978574216296634431335016545972857707901929
|
PO_2051970380497188713443799
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_dbB_3500_12"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10596323425838548911838535933271181371259231101532072309098409739909211421811041943077174456960571669559610257051975852560040268246523647336915211942295158
|
CO_1059632342583854891183853
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
8.170990943908691,
0
],
[
0,
2.248897075653076,
7.496322154998779
]
] |
[
[
0.9751719832420349,
2.199841022491455,
3.0792970657348633
],
[
0.013895999640226364,
2.6171200275421143,
5.585385799407959
],
[
0.40815699100494385,
6.845755100250244,
0.5477970242500305
],
[
7.653924942016602,
7.150553226470947,
3.3156239986419678
],
[
2.811269998550415,
3.072817087173462,
1.3708540201187134
],
[
4.891541004180908,
3.014868974685669,
5.087687015533447
],
[
4.220973014831543,
0.8871889710426331,
0.46306100487709045
],
[
4.885135173797607,
7.760303974151611,
2.5138309001922607
],
[
1.4065589904785156,
8.813234329223633,
5.397004127502441
],
[
3.969024896621704,
5.099577903747559,
2.5112719535827637
],
[
0.8138989806175232,
5.0541768074035645,
5.266384124755859
],
[
6.6773362159729,
3.7070488929748535,
3.519821882247925
],
[
2.1390058994293213,
8.122138023376465,
2.014004945755005
],
[
3.2130661010742188,
1.429738998413086,
3.5938830375671387
],
[
4.915904998779297,
4.288974761962891,
0.006376999896019697
],
[
6.0530548095703125,
5.962478160858154,
1.5323970317840576
],
[
1.5048209428787231,
3.6199278831481934,
7.1883320808410645
],
[
1.359171986579895,
5.245872974395752,
2.2431819438934326
],
[
1.5310540199279785,
6.6962361335754395,
7.10490083694458
],
[
2.6063311100006104,
6.50615119934082,
4.266666889190674
],
[
6.010744094848633,
4.396595001220703,
6.905942916870117
],
[
5.2516889572143555,
2.612067937850952,
2.1679129600524902
],
[
3.859652042388916,
8.015036582946777,
5.73521089553833
],
[
5.654672145843506,
9.512774467468262,
6.746102809906006
],
[
6.255029201507568,
9.26579475402832,
4.11704683303833
],
[
2.368515968322754,
3.8427329063415527,
3.9313759803771973
],
[
3.114633083343506,
6.6765570640563965,
0.5381789803504944
],
[
3.421602964401245,
4.964527130126953,
5.991098880767822
],
[
7.119452953338623,
0.811843991279602,
1.2534480094909668
],
[
7.231766223907471,
7.532580852508545,
6.196164131164551
],
[
7.439501762390137,
3.5157110691070557,
0.8328740000724792
],
[
5.445671081542969,
6.128660202026367,
4.42025089263916
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1769495764387013568324973004111034187361775148415230621955618559343711374778041361057987782967214402402625453527636852737315348384410969210614431167336455
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-5.625782489776611,
-2.923611879348755,
-1.9250531196594238
],
[
-1.1368194818496704,
0.16608667373657227,
0.7186154723167419
],
[
0.4622232913970947,
0.5730939507484436,
-3.3914060592651367
],
[
1.195094108581543,
0.3827325105667114,
1.4980769157409668
],
[
0.1877826750278473,
-1.4274522066116333,
-0.9139965176582336
],
[
-3.0517265796661377,
1.3260024785995483,
-1.8056484460830688
],
[
-2.3933987617492676,
0.46170955896377563,
-0.9375230073928833
],
[
-1.4088282585144043,
1.5798712968826294,
1.4089951515197754
],
[
0.35058170557022095,
-0.31813186407089233,
-0.3568004071712494
],
[
0.4572533965110779,
-0.6552063822746277,
-0.4920395612716675
],
[
-5.5409111976623535,
2.7043380737304688,
-0.7279460430145264
],
[
2.9176583290100098,
5.338305473327637,
1.276119351387024
],
[
-3.228008270263672,
1.5479906797409058,
2.0373237133026123
],
[
3.9686341285705566,
-1.2137490510940552,
1.9513546228408813
],
[
-0.8496676683425903,
1.131555438041687,
0.19692960381507874
],
[
3.9060862064361572,
-1.7909237146377563,
-0.6283760666847229
],
[
0.17631928622722626,
-0.7038037776947021,
2.8483169078826904
],
[
-2.1276772022247314,
0.43973106145858765,
-0.5680390000343323
],
[
3.542247772216797,
1.0868051052093506,
-0.863018810749054
],
[
-1.1229280233383179,
3.566373586654663,
-2.9483063220977783
],
[
1.2851417064666748,
-0.006404300220310688,
-2.816500663757324
],
[
-2.564307928085327,
-2.1460602283477783,
-1.9453269243240356
],
[
2.1355326175689697,
1.401426076889038,
-1.0427160263061523
],
[
0.9098310470581055,
-0.3375958800315857,
1.596726655960083
],
[
0.35385143756866455,
-2.4299609661102295,
-0.1971142739057541
],
[
3.5695688724517822,
-1.713247299194336,
3.244952917098999
],
[
1.8251402378082275,
-3.046348810195923,
-3.1256699562072754
],
[
1.3443028926849365,
-0.27639421820640564,
3.4958667755126953
],
[
-0.34821125864982605,
0.5014054179191589,
1.7044737339019775
],
[
-2.282456636428833,
-1.8260809183120728,
-1.513142466545105
],
[
1.769704818725586,
-0.3577611446380615,
2.1680798530578613
],
[
1.3234878778457642,
-1.035008192062378,
2.0527658462524414
]
] | null |
[
[
74.95258331298828,
1.4195350408554077,
14.31576156616211
],
[
1.4195350408554077,
73.60926818847656,
20.2435302734375
],
[
14.31576156616211,
20.2435302734375,
69.15785217285156
]
] | true | null | null | -377.817322 | null | 3.264731 | 6.625916 |
{"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
| 2024-08-16T14:54:18 |
11303068625383658780960298470181694245009146385010457435032236215603627036439013374789152384325992586468938242848687108078770990798847623124129644386905095
|
PO_1130306862538365878096029
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter2_3_mp-8642_elastic_B222_dist03_8_3500_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10599068689819513279462672427791476508327242072196049233818976311235561671091159099343111910121125054640812738347404375297973127462156864464370286898395313
|
CO_1059906868981951327946267
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.4324939250946045,
0.282723993062973,
8.88895034790039
],
[
2.6565120220184326,
4.456561088562012,
5.266654968261719
],
[
3.3455049991607666,
0.8613070249557495,
6.027884006500244
],
[
2.0570309162139893,
1.2998470067977905,
1.8285080194473267
],
[
-0.04027500003576279,
0.18613199889659882,
0.2919430136680603
],
[
0.23587200045585632,
3.9162299633026123,
2.74322509765625
],
[
0.7974870204925537,
2.760870933532715,
0.4032610058784485
],
[
3.7807579040527344,
2.6105079650878906,
0.8992120027542114
],
[
0.7148129940032959,
2.367435932159424,
4.600107192993164
],
[
3.8498740196228027,
1.991529941558838,
7.742456912994385
],
[
3.3873350620269775,
2.1161439418792725,
4.140138149261475
],
[
-0.4765760004520416,
3.5490570068359375,
6.289031028747559
],
[
1.7265499830245972,
0.41879698634147644,
4.226436138153076
],
[
1.7417680025100708,
3.752048969268799,
7.586870193481445
],
[
2.4006869792938232,
3.9501399993896484,
2.842787981033325
],
[
0.6931210160255432,
1.1550990343093872,
6.891800880432129
],
[
-0.6429510116577148,
1.2913470268249512,
2.4507250785827637
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10256305767511179677553175574272604292967658021564380177953292258213206730955383311255934880125857749123907810627596709893348947438059777061578320994860477
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.20181821286678314,
-3.5451931953430176,
-3.2186381816864014
],
[
-3.831010341644287,
-2.8711092472076416,
1.334334373474121
],
[
-0.14105288684368134,
-2.7444238662719727,
-0.3906681537628174
],
[
-1.4190856218338013,
0.37125271558761597,
6.026286602020264
],
[
-0.5838167667388916,
0.23561018705368042,
0.7339051365852356
],
[
-5.108697891235352,
-2.393157958984375,
-3.2713069915771484
],
[
-2.0845298767089844,
-0.2208070456981659,
0.5084059238433838
],
[
-0.30011722445487976,
5.4908881187438965,
-0.12391918152570724
],
[
-1.6691774129867554,
4.385011672973633,
-1.083247423171997
],
[
2.4050416946411133,
3.0561013221740723,
2.4648633003234863
],
[
3.5787410736083984,
4.1276726722717285,
-0.2959441840648651
],
[
-3.375657796859741,
-0.7341201901435852,
0.7849977612495422
],
[
1.177165150642395,
-5.062772750854492,
-1.2035164833068848
],
[
1.9208115339279175,
-0.21297982335090637,
-4.780681610107422
],
[
5.588699817657471,
-5.164201736450195,
-2.3715031147003174
],
[
1.848832130432129,
1.0507136583328247,
2.8756277561187744
],
[
1.7919793128967285,
4.2314910888671875,
2.0111727714538574
]
] | null |
[
[
88.26564025878906,
-1.0533380508422852,
-12.343297004699707
],
[
-1.0533380508422852,
107.65717315673828,
0.03882100060582161
],
[
-12.343297004699707,
0.03882100060582161,
125.70177459716797
]
] | true | null | null | -187.139694 | null | 4.66908 | 7.970356 |
{"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
| 2024-08-16T15:19:53 |
5934723484500141936489898387657627600435946895422624413572186365580130732960929193049299634729669937169620671546507736046484849998551160548081356367318784
|
PO_5934723484500141936489898
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_crowdionP_3500_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10601163333266523560331524541188319629273543080243856212652418895391533865825374240521874142832706280778888055818438123172645084124409255941346360562070756
|
CO_1060116333326652356033152
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
6.701425075531006,
0,
0
],
[
0,
5.154942035675049,
0
],
[
0,
0,
5.154942035675049
]
] |
[
[
2.500494956970215,
2.864168882369995,
3.2482049465179443
],
[
3.9202029705047607,
2.9967548847198486,
1.6227489709854126
],
[
1.80594003200531,
3.092315912246704,
0.5136539936065674
],
[
0.006022000219672918,
4.313660144805908,
2.2799129486083984
],
[
4.1360697746276855,
1.3646719455718994,
0.07849600166082382
],
[
2.1016008853912354,
0.4648340046405792,
1.2156260013580322
],
[
1.5913549661636353,
4.999658107757568,
3.7719099521636963
],
[
4.558081150054932,
0.523705005645752,
2.7342751026153564
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7338344033569684997950690768818533341190982076638369383119442771454090759345936216790492467788915847678828984068456574860971622339504046626513412588653240
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.4565351009368896,
-3.2953615188598633,
3.2710158824920654
],
[
5.607535362243652,
4.541258335113525,
-0.35586926341056824
],
[
-1.9191464185714722,
-0.28675127029418945,
-0.58328777551651
],
[
-1.028013825416565,
-0.40877237915992737,
-1.3137776851654053
],
[
-0.334710031747818,
-3.188040256500244,
-2.6915717124938965
],
[
0.5925621390342712,
0.2957334518432617,
1.526900053024292
],
[
0.5232973694801331,
2.720517158508301,
1.4849966764450073
],
[
-0.9849483966827393,
-0.3784795105457306,
-1.338401198387146
]
] | null |
[
[
-6.358213901519775,
2.9099059104919434,
-6.034337997436523
],
[
2.9099059104919434,
-7.56034517288208,
3.9162731170654297
],
[
-6.03433895111084,
3.9162731170654297,
4.828193187713623
]
] | true | null | null | -85.446548 | null | 3.364864 | 7.22455 |
{"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
| 2024-08-16T14:14:38 |
9184910460937325028131770325263416948876484498410523944127735160454491976192129446408155848007692040044029601251332003987346349200834636940802258869704150
|
PO_9184910460937325028131770
|
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
|
MD_3580205984756795750502668
| null |
[
"Re_iter1_sc_elastic_B222_dist03_0_3500_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10615317560957051103854143980282058334482162203694711832410436765932411508688190761726939792154750578963880405728899074181259195638955063586231966023045669
|
CO_1061531756095705110385414
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
2.566378116607666,
-4.327205181121826,
4.5366621017456055
],
[
0.10074300318956375,
0.0686039999127388,
13.46570873260498
],
[
1.718317985534668,
1.9988930225372314,
4.516985893249512
],
[
1.6200579404830933,
2.0264980792999268,
13.50930118560791
],
[
1.7204279899597168,
-1.9357830286026,
4.574056148529053
],
[
1.6601920127868652,
-1.9823739528656006,
13.496810913085938
],
[
2.8023650646209717,
0.056352000683546066,
4.579093933105469
],
[
2.7700719833374023,
0.027518000453710556,
13.477624893188477
],
[
1.4715269804000854,
-0.7621380090713501,
6.826755046844482
],
[
1.5185970067977905,
-0.6450390219688416,
15.568202018737793
],
[
2.852365016937256,
1.6018049716949463,
6.794812202453613
],
[
2.924968957901001,
1.6223069429397583,
15.529050827026367
],
[
2.855937957763672,
-3.12237811088562,
6.769343852996826
],
[
2.8112740516662598,
-3.0524539947509766,
15.520599365234375
],
[
4.198805809020996,
-0.8249620199203491,
6.769414901733398
],
[
4.128701210021973,
-0.8192430138587952,
15.447409629821777
],
[
0.12688499689102173,
-0.01652899943292141,
0.3639099895954132
],
[
0.0548739992082119,
0.04179700091481209,
8.996297836303711
],
[
1.5480209589004517,
2.0705690383911133,
0.2959589958190918
],
[
1.723294973373413,
2.02656888961792,
9.019283294677734
],
[
1.7374930381774902,
-2.036895990371704,
0.3012300133705139
],
[
1.7022500038146973,
-1.871008038520813,
9.005595207214355
],
[
2.859586000442505,
0.0969180017709732,
0.16944999992847443
],
[
2.8225700855255127,
0.03781900182366371,
8.934479713439941
],
[
1.4652210474014282,
0.9093109965324402,
2.2413790225982666
],
[
1.5006550550460815,
0.8197500109672546,
11.22316837310791
],
[
2.8403329849243164,
3.2116119861602783,
2.2967910766601562
],
[
2.794100046157837,
3.1827619075775146,
11.248011589050293
],
[
2.8651340007781982,
-1.500920057296753,
2.3623580932617188
],
[
2.8256349563598633,
-1.5476009845733643,
11.22642707824707
],
[
4.131554126739502,
0.8469340205192566,
2.244709014892578
],
[
4.171627044677734,
0.838263988494873,
11.316571235656738
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6161584606031032434723186802766549588702518814846575453018819952669535135565022079539591186048622976577688783156599087137568536853099197318687516752024328
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.130398988723755,
-0.6944628953933716,
-0.8332186937332153
],
[
2.4418375492095947,
-1.341041922569275,
-7.049393177032471
],
[
-2.2897846698760986,
4.948864936828613,
-0.1866193264722824
],
[
-0.8210449814796448,
4.544066905975342,
-7.760634422302246
],
[
-2.5594375133514404,
-3.4729416370391846,
-0.3579699695110321
],
[
-2.5788586139678955,
-3.198011875152588,
-6.869649887084961
],
[
1.621929407119751,
-1.0280770063400269,
0.25302040576934814
],
[
1.9801594018936157,
0.19964349269866943,
-6.732204437255859
],
[
7.299610137939453,
1.821661114692688,
-1.612191915512085
],
[
-4.755023956298828,
2.8732821941375732,
-44.041648864746094
],
[
1.509910225868225,
-7.435960292816162,
-0.5360592603683472
],
[
4.502111911773682,
3.0288426876068115,
-42.40993881225586
],
[
-0.4435231387615204,
7.054986000061035,
0.1430070847272873
],
[
-1.1627315282821655,
0.42999207973480225,
-47.72925567626953
],
[
-8.442461013793945,
1.461348533630371,
-0.43145886063575745
],
[
-2.34895396232605,
-4.511574745178223,
-42.691368103027344
],
[
-0.4664818048477173,
-1.7554725408554077,
43.94075393676758
],
[
2.4105846881866455,
1.0261963605880737,
0.9805862307548523
],
[
0.16140218079090118,
4.926688194274902,
41.74739074707031
],
[
-2.3812220096588135,
3.680866241455078,
0.20847390592098236
],
[
0.25002288818359375,
-0.3990471363067627,
44.882877349853516
],
[
-2.371234178543091,
-6.679983139038086,
0.8752192854881287
],
[
2.9353413581848145,
-1.3825840950012207,
42.50215148925781
],
[
2.127610921859741,
1.157212257385254,
0.8428242206573486
],
[
7.0311479568481445,
-4.752144813537598,
8.695158004760742
],
[
5.795076370239258,
-1.6672903299331665,
0.45496222376823425
],
[
1.2324504852294922,
-8.402050971984863,
8.413090705871582
],
[
1.0343817472457886,
-6.806674957275391,
-0.03198513016104698
],
[
-0.4029054343700409,
7.542989253997803,
6.324448108673096
],
[
0.8401558995246887,
6.464829921722412,
0.7709343433380127
],
[
-7.584557056427002,
1.985629677772522,
9.044670104980469
],
[
-7.695946216583252,
0.3802104890346527,
-0.8063142895698547
]
] | null |
[
[
613.8297729492188,
-1.2834010124206543,
2.7423949241638184
],
[
-1.2834010124206543,
654.2689819335938,
-3.145374059677124
],
[
2.7423949241638184,
-3.145374059677124,
502.3214111328125
]
] | true | null | null | -238.3918 | null | 16.221705 | 47.745352 |
{"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
| 2024-08-16T14:57:45 |
11203616052416219387076895216731019209966456127070153684097120165998854543375522941238472506484332023608009525490900920170693768222749334546346189876953840
|
PO_1120361605241621938707689
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_9_17",
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_9_20"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1062360393391068066676066963012172442589922859331836901405939170135162826133311129991661882510071551508484260596984775273693125637699917808522696677477118
|
CO_1062360393391068066676066
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
0.00045200000749900937,
0.045850999653339386,
8.697702407836914
],
[
0.053849998861551285,
1.8129489421844482,
2.345521926879883
],
[
2.724256992340088,
0.06713800132274628,
0.02792000025510788
],
[
2.7731950283050537,
1.6454910039901733,
2.2849678993225098
],
[
-1.373020052909851,
2.3844799995422363,
8.982789039611816
],
[
-1.1387850046157837,
3.9451000690460205,
2.322719097137451
],
[
1.406067967414856,
2.4352989196777344,
0.001101000001654029
],
[
1.130162000656128,
3.8674099445343018,
2.3680551052093506
],
[
2.732516050338745,
4.803576946258545,
4.510903835296631
],
[
-0.03698600083589554,
1.4983030557632446,
6.757359027862549
],
[
-0.014750000089406967,
4.794352054595947,
4.534045219421387
],
[
2.825808048248291,
1.6402699947357178,
6.74687385559082
],
[
-1.365041971206665,
2.3708128929138184,
4.473081111907959
],
[
-1.3583810329437256,
3.9946489334106445,
6.7498250007629395
],
[
1.431839942932129,
2.3805429935455322,
4.497021198272705
],
[
1.344933032989502,
4.093973159790039,
6.803696155548096
],
[
2.763883113861084,
4.7657790184021,
1.5834180116653442
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11239247979400822364070662774575763881028482433186228063087358294642856738389685230290741886919200387507886141783594266204850719344844337351859716265989223
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.40583285689353943,
0.6718955039978027,
-17.30669403076172
],
[
-0.9672321677207947,
7.80911111831665,
5.3432536125183105
],
[
0.7450794577598572,
-0.816218376159668,
-1.2331390380859375
],
[
0.8703344464302063,
-0.020373230800032616,
-0.12863819301128387
],
[
0.07185345143079758,
0.7148585319519043,
-0.31315508484840393
],
[
6.284383296966553,
-4.726771831512451,
6.097987174987793
],
[
-0.320548951625824,
0.29272928833961487,
-0.8210579752922058
],
[
-4.370907306671143,
-2.486051321029663,
5.501659393310547
],
[
0.7659875154495239,
-0.10948386043310165,
0.8447542190551758
],
[
0.9231544137001038,
3.0055692195892334,
-1.6808003187179565
],
[
-0.033007290214300156,
0.7071356773376465,
1.1015563011169434
],
[
-0.9977685213088989,
-0.0031868000514805317,
-0.16837769746780396
],
[
-0.43912264704704285,
0.2948934733867645,
1.1239210367202759
],
[
0.37793242931365967,
-0.45128995180130005,
-0.6203763484954834
],
[
0.008869240060448647,
-0.04941131919622421,
1.6462916135787964
],
[
-0.7832121253013611,
-2.249701976776123,
-1.2884342670440674
],
[
-2.541590452194214,
-2.583594560623169,
1.9012627601623535
]
] | null |
[
[
78.42467498779297,
2.9377100467681885,
1.4306750297546387
],
[
2.9377100467681885,
70.66690826416016,
-2.335740089416504
],
[
1.4306750297546387,
-2.3357388973236084,
75.71517944335938
]
] | true | null | null | -190.226974 | null | 3.886242 | 17.324486 |
{"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
| 2024-08-16T14:15:21 |
2473419410417555989331501537420394368697185352880841421246663034911448382917980610947653229220480987385972079738378451260901255611544247833823792950238206
|
PO_2473419410417555989331501
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_interstitials_HCP2_interTd_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10637876787046060845625523528946704773767007909184194053424857557525456216766721183886233429267753439188071389893551897572940026696646435564143063627967546
|
CO_1063787678704606084562552
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.815059185028076,
0,
0
],
[
-2.90752911567688,
5.035988807678223,
0
],
[
0,
0,
9.412864685058594
]
] |
[
[
3.7359728813171387,
2.739413022994995,
3.4653689861297607
],
[
2.62355899810791,
1.2107590436935425,
1.1597460508346558
],
[
-0.6723269820213318,
4.04345178604126,
1.268509030342102
],
[
1.1570700407028198,
2.512908935546875,
8.553590774536133
],
[
4.136366844177246,
0.30481699109077454,
4.148991107940674
],
[
1.6669150590896606,
3.646131992340088,
2.1987318992614746
],
[
-0.5362430214881897,
1.7141649723052979,
1.9677610397338867
],
[
2.3321890830993652,
1.8107589483261108,
5.412469863891602
],
[
-1.2538059949874878,
3.1854419708251953,
7.633447170257568
],
[
0.6920120120048523,
2.660547971725464,
4.183858871459961
],
[
-2.451556921005249,
4.495956897735596,
9.097556114196777
],
[
2.471219062805176,
0.7633110284805298,
7.631426811218262
],
[
0.8639379739761353,
0.20111499726772308,
3.542809009552002
],
[
0.11204499751329422,
1.4261130094528198,
6.266173839569092
],
[
-1.328078031539917,
4.233292102813721,
5.537067890167236
],
[
4.6979289054870605,
1.1310019493103027,
9.248417854309082
],
[
1.365975022315979,
4.407597064971924,
6.909217834472656
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4839118155862837597661431278144105470191597913508359791042169414587464720343551624494362113763551345972449198220921994935601326566207475512202016838837034
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.9703223705291748,
0.35284677147865295,
-0.682657778263092
],
[
-0.8629406094551086,
3.7970595359802246,
0.8916041851043701
],
[
-0.9708230495452881,
-1.3353410959243774,
0.45676180720329285
],
[
-0.43740880489349365,
1.9279958009719849,
3.0507373809814453
],
[
-0.003129499964416027,
-0.8171958923339844,
0.7719534635543823
],
[
1.6049087047576904,
0.9922234416007996,
-2.936720848083496
],
[
3.1330323219299316,
-2.7255992889404297,
2.2428855895996094
],
[
6.641833305358887,
-0.21990233659744263,
2.3440840244293213
],
[
0.41417020559310913,
-2.3762142658233643,
0.4412023723125458
],
[
-4.0379719734191895,
4.650798320770264,
-1.7859922647476196
],
[
-1.5687611103057861,
-0.34217044711112976,
0.8622953295707703
],
[
0.0507684089243412,
-0.8286281228065491,
2.6523351669311523
],
[
0.490121990442276,
0.758569061756134,
-2.6625607013702393
],
[
-3.4053845405578613,
-1.904876947402954,
1.604587197303772
],
[
1.7193613052368164,
-1.4931560754776,
-0.12054891139268875
],
[
-2.47363018989563,
0.6112424731254578,
-4.913878440856934
],
[
1.6760388612747192,
-1.0475057363510132,
-2.2158498764038086
]
] | null |
[
[
20.240638732910156,
-22.471942901611328,
-0.5580729842185974
],
[
-22.471942901611328,
37.29472732543945,
-9.118088722229004
],
[
-0.5580729842185974,
-9.118088722229004,
35.76893615722656
]
] | true | null | null | -193.105576 | null | 3.477716 | 7.046775 |
{"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
| 2024-08-16T14:54:27 |
1487251246346655125615581320181146154624809529388524965282193176885372495300479944943364531008709381845189341498292239374893134515425334300577399559002586
|
PO_1487251246346655125615581
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_interstitials_HCP2_db_3500_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10638627146704089140105355628196024367056489216492995816632075448405345344366174663258825909511494640401575923524626358567633803892405259508497934525043061
|
CO_1063862714670408914010535
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-3.624171018600464,
0
],
[
2.5307559967041016,
5.1426239013671875,
0
],
[
0,
0,
8.18478775024414
]
] |
[
[
1.5385359525680542,
-0.8834940195083618,
3.425930976867676
],
[
1.555567979812622,
-0.9576990008354187,
7.7225661277771
],
[
2.914689064025879,
1.420889973640442,
3.4801220893859863
],
[
2.9557878971099854,
1.5109319686889648,
7.725154876708984
],
[
2.6202991008758545,
-2.964056968688965,
3.4825439453125
],
[
2.667715072631836,
-3.0020880699157715,
7.6871018409729
],
[
1.5431360006332397,
3.032636880874634,
3.4688100814819336
],
[
3.9794530868530273,
-0.5816479921340942,
7.678747177124023
],
[
1.6579450368881226,
0.6913769841194153,
1.38646399974823
],
[
1.616760015487671,
0.7078729867935181,
5.661567211151123
],
[
3.0341110229492188,
3.071129083633423,
1.3996779918670654
],
[
2.994683027267456,
3.0773210525512695,
5.638920783996582
],
[
2.7742741107940674,
-1.3531080484390259,
1.4306459426879883
],
[
2.720292091369629,
-1.3394479751586914,
5.666437149047852
],
[
4.147212982177734,
1.021751046180725,
1.4247570037841797
],
[
4.126186847686768,
1.041113018989563,
5.662623882293701
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13317179757068378795839095647482350797650523789168919722734286071920564493325974087443093036716697210276317977712247688745979580995375678371479999512493032
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.622527539730072,
-2.4191641807556152,
3.8997106552124023
],
[
-1.554445505142212,
-1.9000192880630493,
-5.101644039154053
],
[
-1.0726791620254517,
-2.998450756072998,
2.450190544128418
],
[
-2.1086089611053467,
-2.6479454040527344,
-5.9222869873046875
],
[
-1.0795172452926636,
3.7102854251861572,
2.3293967247009277
],
[
-1.2315635681152344,
3.918276309967041,
-3.2511134147644043
],
[
-2.786587953567505,
2.5993335247039795,
2.7900354862213135
],
[
-2.174264430999756,
2.3244850635528564,
-3.4703731536865234
],
[
2.8042032718658447,
-2.3402881622314453,
4.281925678253174
],
[
2.8447518348693848,
-2.7738499641418457,
-2.3367269039154053
],
[
1.6815803050994873,
-3.512709379196167,
4.799877166748047
],
[
1.5379923582077026,
-3.2239906787872314,
-2.5271284580230713
],
[
1.737568736076355,
2.4201130867004395,
4.836175918579102
],
[
0.41945984959602356,
3.081162691116333,
-4.512583255767822
],
[
0.8272680044174194,
1.8105590343475342,
4.768922805786133
],
[
-0.46752771735191345,
1.9521138668060303,
-3.034529209136963
]
] | null |
[
[
268.4447937011719,
-97.52782440185547,
0.5293149948120117
],
[
-97.52782440185547,
259.7734069824219,
0.3585450053215027
],
[
0.5293149948120117,
0.3585450053215027,
227.84573364257812
]
] | true | null | null | -151.56723 | null | 5.067184 | 6.821388 |
{"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
| 2024-08-16T15:19:16 |
2340252598561315478272643190901651216084922547387989638113421036515137499715013893667059816956333161009077425008155411598807192614385232129708738933484494
|
PO_2340252598561315478272643
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_elastic_B222_dist03_6_10"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10638883470862255745542959865779759687371056856303047322449376020015983791262112489835757099943044965364808056186637272028253937260170412665261305417257454
|
CO_1063888347086225574554295
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
8.170990943908691,
0,
0
],
[
2.248897075653076,
7.496322154998779,
0
],
[
0,
0,
7.826389789581299
]
] |
[
[
8.751872062683105,
2.7436790466308594,
1.9813710451126099
],
[
8.808164596557617,
2.6399219036102295,
5.916477203369141
],
[
2.001373052597046,
6.0343217849731445,
1.8582990169525146
],
[
9.915260314941406,
6.275262832641602,
6.024231910705566
],
[
4.231675148010254,
0.5776640176773071,
2.2324280738830566
],
[
4.289535045623779,
0.6184459924697876,
5.705448150634766
],
[
5.466592788696289,
4.078324794769287,
1.9416520595550537
],
[
5.272017002105713,
4.325913906097412,
5.784942150115967
],
[
8.270207405090332,
0.7284240126609802,
7.69612979888916
],
[
0.16208599507808685,
0.47181200981140137,
4.0605149269104
],
[
1.3010590076446533,
4.2745490074157715,
7.8160271644592285
],
[
1.4896299839019775,
4.277288913726807,
4.123449802398682
],
[
5.823389053344727,
6.498359203338623,
0.019550999626517296
],
[
5.932888031005859,
6.189525127410889,
3.7984089851379395
],
[
4.75111722946167,
2.197904109954834,
0.1129470020532608
],
[
4.883060932159424,
2.360711097717285,
3.914499044418335
],
[
2.4396378993988037,
1.349382996559143,
7.541730880737305
],
[
2.4801371097564697,
1.6655659675598145,
3.9890949726104736
],
[
3.688509941101074,
5.086842060089111,
7.818661212921143
],
[
3.7983829975128174,
5.160965919494629,
3.606787919998169
],
[
8.234818458557129,
7.082793235778809,
0.14233599603176117
],
[
8.26486587524414,
7.087287902832031,
3.8157711029052734
],
[
7.03934383392334,
3.2601490020751953,
7.665623188018799
],
[
7.041195869445801,
3.573776960372925,
3.9416189193725586
],
[
1.6179909706115723,
0.1792059987783432,
1.950098991394043
],
[
4.310602188110352,
6.754244804382324,
5.7931227684021
],
[
3.1407549381256104,
3.2908289432525635,
1.9501689672470093
],
[
3.1603519916534424,
3.2580580711364746,
5.9401397705078125
],
[
7.803671836853027,
5.323984146118164,
1.871016025543213
],
[
7.579786777496338,
5.3421101570129395,
6.0379180908203125
],
[
6.811049938201904,
1.389562964439392,
2.1533830165863037
],
[
6.607822895050049,
1.346498966217041,
5.844781875610352
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3635440901068388039422913241413433204725945302128751356099817351857955843270849760560247418219711219989811260963251758144501380423406709594270382137548241
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.6651753187179565,
1.2431399822235107,
0.024104420095682144
],
[
-0.2901429831981659,
0.34142443537712097,
-1.4256830215454102
],
[
0.8379225134849548,
0.03168343007564545,
0.6583254337310791
],
[
1.535775065422058,
0.41854652762413025,
-0.8694493770599365
],
[
-0.6604753732681274,
0.009314700029790401,
-3.0779378414154053
],
[
-1.420473337173462,
-0.6107341051101685,
0.9097073674201965
],
[
2.2844700813293457,
0.5465063452720642,
-1.5393579006195068
],
[
1.6342600584030151,
0.9716593027114868,
1.2051464319229126
],
[
-0.40939921140670776,
0.028367359191179276,
1.0643305778503418
],
[
1.868093729019165,
0.04094051942229271,
0.7382210493087769
],
[
-0.2627201974391937,
0.10686349868774414,
-0.120620496571064
],
[
-1.6988720893859863,
0.1945708841085434,
-1.3397501707077026
],
[
-0.8944287896156311,
-1.0554345846176147,
0.6767145991325378
],
[
0.4914378523826599,
-0.900754451751709,
0.24008943140506744
],
[
1.3735705614089966,
0.12300367653369904,
-0.2460075467824936
],
[
0.8035962581634521,
-0.02413962036371231,
-0.36295557022094727
],
[
-0.17956869304180145,
0.2709828317165375,
1.6538258790969849
],
[
-2.4418318271636963,
-0.5158082246780396,
0.3441199064254761
],
[
1.15561044216156,
0.45112940669059753,
1.0462900400161743
],
[
-2.028853416442871,
0.4285770058631897,
0.8488498330116272
],
[
0.21801923215389252,
0.79350346326828,
-0.07856208086013794
],
[
0.675065279006958,
-1.3870038986206055,
1.1206672191619873
],
[
-0.14402306079864502,
0.158725306391716,
0.9158381819725037
],
[
1.9383785724639893,
0.906402587890625,
0.5719211101531982
],
[
1.1392569541931152,
-0.2135833352804184,
-0.2621883749961853
],
[
-1.0297870635986328,
0.7143030762672424,
-0.11467677354812622
],
[
-2.2174525260925293,
-1.2872984409332275,
-0.22417636215686798
],
[
-0.9076467156410217,
-0.35057252645492554,
-0.7244807481765747
],
[
-1.9772684574127197,
-0.8536185622215271,
0.9352210760116577
],
[
-0.13084018230438232,
-0.45532554388046265,
-1.002226710319519
],
[
-1.5971744060516357,
-0.464109867811203,
-1.6649593114852905
],
[
0.6702771782875061,
0.33875754475593567,
0.09982471168041229
]
] | null |
[
[
121.59298706054688,
68.08103942871094,
-2.1049439907073975
],
[
68.08103942871094,
-1.5405540466308594,
1.133628010749817
],
[
-2.1049439907073975,
1.133628010749817,
38.538211822509766
]
] | true | null | null | -380.941559 | null | 1.678734 | 3.148018 |
{"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
| 2024-08-16T14:27:24 |
581987480980795990717455857846932232439841543112570807092876305532360542873378964275591926721374910719047558500778487138676290713075891251964807041410380
|
PO_5819874809807959907174558
|
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
|
MD_4820518588507787498309475
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_6_875_7"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10641801546494503419767371009903906449181873490957784457770525842457856754818014474973161852628612757734625032300701509376133208053815977181573179004344809
|
CO_1064180154649450341976737
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
0.021618999540805817,
0.007922000251710415,
4.495000839233398
],
[
0.0714389979839325,
0.07448899745941162,
13.502463340759277
],
[
1.6517159938812256,
2.0227999687194824,
4.5645551681518555
],
[
1.7035349607467651,
2.039746046066284,
13.527034759521484
],
[
1.661532998085022,
-1.923948049545288,
4.491044044494629
],
[
1.6750249862670898,
-1.8884479999542236,
13.477110862731934
],
[
2.8677051067352295,
0.03988799825310707,
4.484747886657715
],
[
2.838515043258667,
0.08773799985647202,
13.528453826904297
],
[
1.4862099885940552,
-0.7954350113868713,
6.79201078414917
],
[
1.482664942741394,
-0.7034119963645935,
15.736988067626953
],
[
2.829833984375,
1.6140409708023071,
6.811107158660889
],
[
2.8708720207214355,
1.6660209894180298,
15.760679244995117
],
[
2.8741109371185303,
-3.1100571155548096,
6.787332057952881
],
[
2.8172290325164795,
-3.1407980918884277,
15.720253944396973
],
[
4.197871208190918,
-0.7791950106620789,
6.810262203216553
],
[
4.1666340827941895,
-0.7805789709091187,
15.71861743927002
],
[
0.07774099707603455,
0.010538999922573566,
0.1031859964132309
],
[
0.04185999929904938,
0.01510700024664402,
8.992712020874023
],
[
1.6520500183105469,
2.01888108253479,
0.0850830003619194
],
[
1.6722320318222046,
2.0075559616088867,
8.99031925201416
],
[
1.6511679887771606,
-1.9195150136947632,
0.11655399948358536
],
[
1.6416829824447632,
-1.950355052947998,
9.010165214538574
],
[
2.8499979972839355,
0.010770999826490879,
0.07625000178813934
],
[
2.871803045272827,
0.012258999980986118,
9.06380558013916
],
[
1.4514989852905273,
0.8701090216636658,
2.325606107711792
],
[
1.4540979862213135,
0.8405489921569824,
11.279677391052246
],
[
2.872347116470337,
3.292341947555542,
2.2840890884399414
],
[
2.819930076599121,
3.250718116760254,
11.248517036437988
],
[
2.8467419147491455,
-1.564399003982544,
2.3056020736694336
],
[
2.8127660751342773,
-1.5877740383148193,
11.220134735107422
],
[
4.1811699867248535,
0.8640390038490295,
2.3049569129943848
],
[
4.1818671226501465,
0.8248149752616882,
11.253052711486816
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5645891162466184005471941438390721639798389958730991892260255111485109771067045938138880506924572135721801953678885119280720909209979399571579546415640722
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.112329483032227,
1.1051931381225586,
1.506630778312683
],
[
2.57401180267334,
0.14745919406414032,
-4.426027774810791
],
[
-1.1282553672790527,
2.706265687942505,
0.3646249771118164
],
[
-3.0256001949310303,
4.062659740447998,
-4.895760536193848
],
[
-1.7984533309936523,
-3.8894193172454834,
0.8488243818283081
],
[
-0.4056749939918518,
-3.764772891998291,
-3.7106740474700928
],
[
-2.229395866394043,
0.6150881052017212,
1.1590653657913208
],
[
0.38908034563064575,
-0.7962072491645813,
-4.511480331420898
],
[
7.551867961883545,
2.7679967880249023,
-0.9152519106864929
],
[
-3.2162036895751953,
30.944847106933594,
-61.41059494018555
],
[
1.8811720609664917,
-8.024554252624512,
-1.0040056705474854
],
[
31.53704833984375,
-10.083818435668945,
-53.267333984375
],
[
-1.0165578126907349,
6.1094970703125,
-0.6268851161003113
],
[
0.6931345462799072,
27.265918731689453,
-52.98042297363281
],
[
-8.651270866394043,
0.6476961970329285,
-1.1123154163360596
],
[
-20.11383819580078,
-20.503591537475586,
-55.227745056152344
],
[
4.854796886444092,
-1.02886164188385,
70.95851135253906
],
[
4.81347131729126,
1.0684469938278198,
0.0740695372223854
],
[
-32.31230926513672,
2.354659080505371,
56.39937973022461
],
[
-2.221252202987671,
2.6992928981781006,
0.5115304589271545
],
[
18.094186782836914,
-30.172361373901367,
58.90303421020508
],
[
-0.9657589197158813,
-3.6110119819641113,
0.207391157746315
],
[
0.6719938516616821,
4.413218975067139,
39.59446716308594
],
[
-1.9180960655212402,
0.2947424352169037,
-0.13914069533348083
],
[
9.8517484664917,
-1.6087723970413208,
2.490257501602173
],
[
8.966532707214355,
-1.1502865552902222,
0.4192918539047241
],
[
-0.7411301732063293,
-11.70479679107666,
4.09462308883667
],
[
0.2561579644680023,
-9.975292205810547,
0.5510072708129883
],
[
1.8767439126968384,
8.959484100341797,
2.4594340324401855
],
[
1.127866268157959,
8.32973575592041,
1.0491591691970825
],
[
-10.582741737365723,
0.8447632789611816,
1.9501309394836426
],
[
-9.92518138885498,
0.9765138626098633,
0.6872099041938782
]
] | null |
[
[
766.3087158203125,
17.151639938354492,
-1.4186840057373047
],
[
17.151639938354492,
816.92919921875,
-19.33481216430664
],
[
-1.4186840057373047,
-19.33481216430664,
384.20672607421875
]
] | true | null | null | -147.11557 | null | 20.670819 | 71.131835 |
{"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
| 2024-08-16T15:23:56 |
1720966569554106198133738508932930246061087214756286936344506805780930287760382096774105743619651013433901832998245148992833256181275091301282350177886829
|
PO_1720966569554106198133738
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_11_10"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10643794949869504930736411748453009377148002750735987178816594670516751750544561552295759761241421711611593236410713766303758772521471577436793675117376427
|
CO_1064379494986950493073641
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re15
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 15 |
[
[
2.781049966812134,
-4.816919803619385,
0
],
[
2.781049966812134,
4.816919803619385,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.2624160051345825,
-0.5871750116348267,
7.940364837646484
],
[
2.5676229000091553,
1.5885590314865112,
3.4879300594329834
],
[
3.0103180408477783,
1.6795239448547363,
7.898554801940918
],
[
2.6908700466156006,
-3.304166078567505,
3.305164098739624
],
[
2.794234037399292,
-3.1497550010681152,
8.033804893493652
],
[
4.25852108001709,
-0.912746012210846,
3.5024640560150146
],
[
4.117499828338623,
-0.6079720258712769,
7.876218795776367
],
[
1.854043960571289,
0.9347109794616699,
1.1361969709396362
],
[
1.6304709911346436,
0.8629289865493774,
5.8326640129089355
],
[
2.829371929168701,
3.494570016860962,
1.1964349746704102
],
[
2.7904200553894043,
3.328037977218628,
5.752471923828125
],
[
3.247277021408081,
-1.5142170190811157,
1.3047480583190918
],
[
2.781074047088623,
-1.7199209928512573,
5.713271141052246
],
[
4.2904438972473145,
1.1193890571594238,
1.1494699716567993
],
[
4.497673988342285,
0.8200870156288147,
5.831467151641846
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7524513086812300086131550847880977725712820113360523743031487700400755749274272380036639279177933973383445832485087549584588059426943371728504664688878006
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.7896181344985962,
-0.6558743715286255,
0.7434682846069336
],
[
1.1306284666061401,
0.7803037166595459,
0.6334389448165894
],
[
-2.7291009426116943,
1.6703048944473267,
-0.4226978123188019
],
[
1.535067081451416,
0.24859927594661713,
1.1001709699630737
],
[
2.3261075019836426,
1.735981822013855,
-0.09740845113992691
],
[
0.05031951889395714,
0.5100686550140381,
1.0738143920898438
],
[
0.3642149567604065,
-2.5358824729919434,
0.9714146256446838
],
[
-3.503509759902954,
-1.6885546445846558,
0.4373804032802582
],
[
-0.14182287454605103,
-0.9318679571151733,
-1.3811458349227905
],
[
2.996842384338379,
-0.37812599539756775,
-0.048030320554971695
],
[
1.1940159797668457,
-1.1002590656280518,
-0.2722904682159424
],
[
-4.0993123054504395,
0.0028739699628204107,
-1.01340913772583
],
[
0.24725036323070526,
2.295888900756836,
-0.6443947553634644
],
[
1.631687045097351,
-0.6903725862503052,
1.5997662544250488
],
[
-2.792163848876953,
0.7371934652328491,
-2.680149793624878
]
] | null |
[
[
10.220450401306152,
1.5771030187606812,
0.5058339834213257
],
[
1.5771030187606812,
3.123394012451172,
-3.309026002883911
],
[
0.5058339834213257,
-3.309026002883911,
5.0120320320129395
]
] | true | null | null | -178.805923 | null | 2.581677 | 4.22272 |
{"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
| 2024-08-16T14:13:33 |
10205812659453561393678317190626342807762088812981177820388381956425364684000242037291803834395814419752688099222214375633493243886029073788349345567482190
|
PO_1020581265945356139367831
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_vacancies_Vac_0_17"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10644345776345619312565731521804695471259080255882510924371598348814200381059316268263191925306740209286597841621218286041101624139221198882859690936112513
|
CO_1064434577634561931256573
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-6.270729064941406,
0
],
[
2.5342841148376465,
6.270729064941406,
0
],
[
0,
0,
17.930734634399414
]
] |
[
[
0.1380549967288971,
0.10931599885225296,
4.5238728523254395
],
[
0.15951700508594513,
0.015819000080227852,
13.490462303161621
],
[
1.6753469705581665,
3.9246139526367188,
4.539939880371094
],
[
1.6410670280456543,
3.89349102973938,
13.471290588378906
],
[
1.708340048789978,
-3.8506970405578613,
4.485406875610352
],
[
1.7266509532928467,
-3.7750449180603027,
13.474785804748535
],
[
2.7824530601501465,
0.10187800228595734,
4.551082134246826
],
[
2.7881760597229004,
0.037516999989748,
13.522150039672852
],
[
1.465021014213562,
-0.8232849836349487,
6.725933074951172
],
[
1.462656021118164,
-0.8977010250091553,
15.760135650634766
],
[
2.8437399864196777,
1.7004770040512085,
6.761312961578369
],
[
2.885127067565918,
1.660436987876892,
15.774330139160156
],
[
2.839266061782837,
-3.2392830848693848,
6.772014141082764
],
[
2.9004650115966797,
-3.226418972015381,
15.733023643493652
],
[
4.203433990478516,
-0.8324270248413086,
6.739641189575195
],
[
4.196928977966309,
-0.6673290133476257,
15.784417152404785
],
[
0.08647900074720383,
0.04030599817633629,
17.905309677124023
],
[
0.07254599779844284,
-0.04868499934673309,
9.068794250488281
],
[
1.5870200395584106,
3.902878999710083,
0.05306899920105934
],
[
1.7025320529937744,
3.792443037033081,
9.029760360717773
],
[
1.671895980834961,
-3.789544105529785,
0.03802800178527832
],
[
1.6758919954299927,
-3.724055051803589,
8.990120887756348
],
[
2.780694007873535,
0.03005800023674965,
0.01563899964094162
],
[
2.7575631141662598,
0.1130020022392273,
8.96418571472168
],
[
1.385591983795166,
0.8684980273246765,
2.228550910949707
],
[
1.4992810487747192,
0.8608430027961731,
11.206348419189453
],
[
2.876207113265991,
3.296156883239746,
2.2963860034942627
],
[
2.8147940635681152,
3.2408859729766846,
11.288893699645996
],
[
2.805830955505371,
-1.5438820123672485,
2.2747650146484375
],
[
2.767174005508423,
-1.599107027053833,
11.27553653717041
],
[
4.170942783355713,
0.8171960115432739,
2.315419912338257
],
[
4.218153953552246,
0.8787209987640381,
11.223788261413574
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9705641855407159671684216407993588890719011381534921061665883189274604607679285043841875280223689964711848244200033164276547685304556109940381203422750421
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.2764415740966797,
-0.41277337074279785,
0.3358228802680969
],
[
2.3374104499816895,
0.1486198902130127,
-0.20699279010295868
],
[
-0.6513557434082031,
-1.1056278944015503,
-0.6659101247787476
],
[
-0.49870023131370544,
-0.7354946136474609,
-0.020892959088087082
],
[
-0.7073984742164612,
1.996288537979126,
0.4859088659286499
],
[
-0.528003990650177,
0.5462179780006409,
0.34335556626319885
],
[
-1.6466259956359863,
-0.23366494476795197,
0.12400349974632263
],
[
-1.2025216817855835,
0.18333573639392853,
-0.1390087753534317
],
[
2.471799373626709,
-0.9631880521774292,
0.5631532669067383
],
[
2.861332893371582,
-1.2704952955245972,
-0.4675575792789459
],
[
-0.7536779046058655,
1.2754697799682617,
-0.013441720046103
],
[
-0.4027886390686035,
1.8079509735107422,
-0.3762950301170349
],
[
0.8411003351211548,
-0.33683082461357117,
-0.21307310461997986
],
[
0.18911872804164886,
-0.19183921813964844,
0.07570327073335648
],
[
-2.8913536071777344,
-0.6654055714607239,
0.3893471360206604
],
[
-2.931800603866577,
-1.5631195306777954,
-1.8029719591140747
],
[
3.9541232585906982,
0.7057307958602905,
1.1834558248519897
],
[
2.9093241691589355,
-0.9936213493347168,
-0.41657429933547974
],
[
-0.26864370703697205,
-1.1972638368606567,
0.5102360248565674
],
[
-0.5536321997642517,
-0.34717005491256714,
0.00009436999971512705
],
[
-0.5389187335968018,
0.7622649073600769,
0.04654534161090851
],
[
-0.632888674736023,
0.26390889286994934,
0.10437233000993729
],
[
-2.5098495483398438,
0.18649828433990479,
0.55223149061203
],
[
-1.5805671215057373,
0.47692450881004333,
-0.7365276217460632
],
[
3.7355008125305176,
1.063021183013916,
0.09149430692195892
],
[
2.179382562637329,
0.8617833852767944,
0.5061523914337158
],
[
0.28472912311553955,
0.41140586137771606,
-0.1662808060646057
],
[
0.7777758836746216,
0.6132799983024597,
-0.004181189928203821
],
[
-0.5548677444458008,
-1.8548235893249512,
0.22437192499637604
],
[
-0.3618567883968353,
-1.3210521936416626,
-0.06693205237388611
],
[
-3.9164159297943115,
1.0781960487365723,
-1.0264257192611694
],
[
-2.686192035675049,
0.8112982511520386,
0.7868104577064514
]
] | null |
[
[
8.437788963317871,
0.5768929719924927,
0.7592989802360535
],
[
0.5768929719924927,
-70.99646759033203,
2.1261160373687744
],
[
0.7592989802360535,
2.1261160373687744,
-31.43034553527832
]
] | true | null | null | -368.251801 | null | 2.020174 | 4.189794 |
{"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
| 2024-08-16T15:07:32 |
8420812610198701805777151782431888166754733048905971197977270693639389193374751871341333269059503295367134791992833613593828959492744657568356332297005196
|
PO_8420812610198701805777151
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_2_3"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10644607369350947509386149543075105112994784211391802333189392377817644514998845141971388651505083566897854335232935251675187764761308831347555682776751597
|
CO_1064460736935094750938614
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re31
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 31 |
[
[
7.8499040603637695,
0,
0
],
[
0,
7.8499040603637695,
0
],
[
0,
0,
7.8499040603637695
]
] |
[
[
0.08209100365638733,
0.009429999627172947,
3.911689043045044
],
[
0.03932600095868111,
4.113978862762451,
0.029582999646663666
],
[
7.812758922576904,
4.221989154815674,
4.2624359130859375
],
[
4.125794887542725,
0.15415899455547333,
0.17200300097465515
],
[
3.8152430057525635,
0.016452999785542488,
3.984813928604126
],
[
4.004638195037842,
4.038084983825684,
0.10392799973487854
],
[
3.9663920402526855,
4.078909873962402,
3.9600489139556885
],
[
0.16520899534225464,
2.4365949630737305,
2.1299688816070557
],
[
0.07562299817800522,
1.8871099948883057,
5.908275127410889
],
[
0.17794199287891388,
5.950440883636475,
1.9020450115203857
],
[
0.24551400542259216,
6.160343170166016,
6.139804840087891
],
[
4.048349857330322,
2.0877649784088135,
2.0984840393066406
],
[
4.122224807739258,
2.168191909790039,
6.032623767852783
],
[
3.8388819694519043,
6.013154983520508,
1.9840580224990845
],
[
4.014366149902344,
5.977409839630127,
6.1002020835876465
],
[
1.7858439683914185,
7.791207790374756,
1.5549730062484741
],
[
2.155198097229004,
0.05423000082373619,
6.016880989074707
],
[
2.1595969200134277,
4.009912014007568,
2.1156198978424072
],
[
2.0443620681762695,
4.120110034942627,
5.997986793518066
],
[
6.2386040687561035,
0.058076001703739166,
1.952728033065796
],
[
5.741599082946777,
0.1423480063676834,
5.908991813659668
],
[
5.983019828796387,
3.8951690196990967,
2.0719809532165527
],
[
6.055601119995117,
3.836268901824951,
6.0211381912231445
],
[
1.8983219861984253,
2.0961780548095703,
0.18148599565029144
],
[
2.030672073364258,
2.247775077819824,
4.0231828689575195
],
[
2.067544937133789,
5.796957015991211,
0.04917899891734123
],
[
2.0682950019836426,
5.978990077972412,
4.134191989898682
],
[
6.354180812835693,
2.056891918182373,
0.045127999037504196
],
[
5.926774024963379,
1.9334579706192017,
4.0381011962890625
],
[
5.94586181640625,
5.89341402053833,
0.17202499508857727
],
[
5.964384078979492,
6.185655117034912,
3.9930419921875
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8208989602731589722296020300015715888232634028193749722235986385228139530727008712348469152583155506896183292846831525406900355907000130615130648953151316
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7906745076179504,
0.9016555547714233,
0.7652067542076111
],
[
0.7447461485862732,
-0.1989557445049286,
-0.03403044864535332
],
[
0.49928638339042664,
-0.9560113549232483,
-1.1830590963363647
],
[
-0.3214627206325531,
0.16748429834842682,
-0.43617135286331177
],
[
0.33803197741508484,
1.5152430534362793,
-0.3636556565761566
],
[
1.0202136039733887,
-1.3102353811264038,
0.061116259545087814
],
[
1.152243733406067,
-0.12451449781656265,
0.9364056587219238
],
[
-0.7793287634849548,
-2.7015321254730225,
1.2886981964111328
],
[
0.9002331495285034,
0.3454876244068146,
-0.012692740187048912
],
[
-1.433516502380371,
-0.5644949078559875,
1.4870457649230957
],
[
-2.040520429611206,
0.5812830328941345,
-1.0429573059082031
],
[
0.06419429928064346,
-0.5178170204162598,
-0.19405028223991394
],
[
-0.9440814852714539,
-0.25986650586128235,
0.022280870005488396
],
[
2.176421880722046,
0.6046525835990906,
1.0040793418884277
],
[
0.7183340787887573,
-0.4753834903240204,
-1.1013801097869873
],
[
0.26821374893188477,
2.269047737121582,
2.12430739402771
],
[
-0.2527656853199005,
1.055861234664917,
0.7686724066734314
],
[
-0.4118981659412384,
0.36141684651374817,
-0.2955789566040039
],
[
0.22174423933029175,
-1.7360026836395264,
-1.3675079345703125
],
[
-0.946099042892456,
0.4481484889984131,
-0.4570508599281311
],
[
1.3824536800384521,
-0.7661463618278503,
0.5409767031669617
],
[
-1.0931048393249512,
1.2899285554885864,
0.2441125512123108
],
[
-1.2645174264907837,
2.2491049766540527,
-0.2968440651893616
],
[
0.6694560647010803,
-0.5324970483779907,
-1.3155239820480347
],
[
0.7156394124031067,
-1.540305733680725,
0.8254958987236023
],
[
0.9614475965499878,
1.3927809000015259,
0.20038087666034698
],
[
-0.2344224750995636,
-0.23493081331253052,
-1.1257587671279907
],
[
-2.1714093685150146,
-1.6877200603485107,
0.32785308361053467
],
[
-0.057877201586961746,
0.7048675417900085,
-0.6537708640098572
],
[
-0.2766292095184326,
0.5706776976585388,
-0.41222143173217773
],
[
-0.395654559135437,
-0.8512325286865234,
-0.3045877516269684
]
] | null |
[
[
-1.0836149454116821,
5.163323879241943,
0.6520190238952637
],
[
5.163323879241943,
1.6308419704437256,
1.288944959640503
],
[
0.6520190238952637,
1.288944959640503,
-1.3556389808654785
]
] | true | null | null | -375.493622 | null | 1.590358 | 3.119807 |
{"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
| 2024-08-16T15:32:53 |
1353370898271938976345026220745863922794073562887695387259488373937799562771621036585605850070684021097282775317401161484105655280226655690932055817663272
|
PO_1353370898271938976345026
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T875_3_mp-8642_vacancies_Vac_0_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10656980717429705999573204151032225801216745731145386083204792241368446071609280249299640918523408906902735220402704274001512330361501401888615680419651051
|
CO_1065698071742970599957320
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
7.826389789581299,
0
],
[
2.347917079925537,
0,
7.826389789581299
]
] |
[
[
8.071723937988281,
2.006587028503418,
1.8993940353393555
],
[
7.0923171043396,
1.7624939680099487,
5.872591018676758
],
[
7.9776458740234375,
5.764355182647705,
2.0291969776153564
],
[
7.261244773864746,
5.933477878570557,
5.977842807769775
],
[
4.26613187789917,
2.0643680095672607,
1.8544390201568604
],
[
3.352169990539551,
2.0020220279693604,
5.92616081237793
],
[
4.102281093597412,
5.821509838104248,
1.849748969078064
],
[
3.189296007156372,
6.052173137664795,
5.925343990325928
],
[
0.561693012714386,
7.797169208526611,
0.14765000343322754
],
[
7.605401039123535,
7.726474761962891,
3.913228988647461
],
[
2.9604249000549316,
3.78098201751709,
7.746009826660156
],
[
7.71302604675293,
3.8761250972747803,
3.8199639320373535
],
[
4.389800071716309,
7.604701995849609,
0.18443000316619873
],
[
3.839128017425537,
0.09092599898576736,
3.9417550563812256
],
[
6.863189220428467,
3.9058570861816406,
7.801136016845703
],
[
3.610503911972046,
4.131285190582275,
4.020195960998535
],
[
2.5560059547424316,
1.9091529846191406,
0.009727000258862972
],
[
1.9564189910888672,
1.8957829475402832,
3.867861032485962
],
[
2.3528389930725098,
5.6726298332214355,
0.030074000358581543
],
[
1.7046400308609009,
5.983845233917236,
4.0886921882629395
],
[
6.199045181274414,
1.892475962638855,
0.059918999671936035
],
[
5.731082916259766,
1.9812159538269043,
3.798983097076416
],
[
9.037910461425781,
5.712302207946777,
7.637836933135986
],
[
5.625308990478516,
6.105289936065674,
3.7984371185302734
],
[
2.2069549560546875,
7.785186767578125,
2.054642915725708
],
[
9.192418098449707,
0.2760179936885834,
5.845716953277588
],
[
2.100558042526245,
3.7919158935546875,
2.010477066040039
],
[
9.117317199707031,
3.74064302444458,
5.770258903503418
],
[
6.290185928344727,
7.783904075622559,
1.8664469718933105
],
[
5.188963890075684,
0.09080599993467331,
6.048789978027344
],
[
6.009151935577393,
4.080568790435791,
1.9863020181655884
],
[
5.446786880493164,
4.026363849639893,
5.612604141235352
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3932786707756627992114018521815185023512607946065867486761009198341472165205201186931046642768835274013876992906161735846532052544595008931514722509918405
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.6149106621742249,
-0.4728832542896271,
0.322291761636734
],
[
-0.4012230336666107,
1.237533450126648,
0.22155852615833282
],
[
0.9072515964508057,
0.6117234826087952,
-0.27720731496810913
],
[
-1.187428593635559,
0.31316787004470825,
-1.4930285215377808
],
[
-1.136910080909729,
-1.1913481950759888,
0.4562942385673523
],
[
0.2753739058971405,
0.5058019161224365,
-0.6891229748725891
],
[
-0.6068091988563538,
0.08583556115627289,
1.22884202003479
],
[
1.4590234756469727,
-1.3396607637405396,
0.7216929197311401
],
[
-0.7598044872283936,
0.09615959972143173,
-0.5884628891944885
],
[
0.5104179382324219,
0.8261206150054932,
0.6662417054176331
],
[
-0.7588708400726318,
0.056527890264987946,
0.2438342273235321
],
[
-0.14548562467098236,
-0.5229477286338806,
0.27737757563591003
],
[
0.5092781186103821,
1.1081442832946777,
0.10752680897712708
],
[
-0.0788218080997467,
0.010339350439608097,
-0.8823308944702148
],
[
-0.5233898162841797,
-0.42681005597114563,
-1.257299780845642
],
[
-0.12543952465057373,
-1.4155195951461792,
-0.09548605233430862
],
[
0.5799190402030945,
0.11051204055547714,
0.9691388010978699
],
[
-0.9183863997459412,
-0.032956551760435104,
-1.5738236904144287
],
[
0.34930193424224854,
0.42394283413887024,
0.12444864958524704
],
[
-1.2248547077178955,
-0.21991831064224243,
-1.541528582572937
],
[
1.368090271949768,
0.6945117115974426,
1.0852570533752441
],
[
0.09057702124118805,
0.19928060472011566,
0.478715717792511
],
[
-0.17925500869750977,
1.4669358730316162,
0.3878090977668762
],
[
1.088233470916748,
-1.644256830215454,
1.879654049873352
],
[
-0.41905438899993896,
-0.33054277300834656,
-0.8917834758758545
],
[
1.2752113342285156,
-0.41035136580467224,
1.0910661220550537
],
[
0.8327085375785828,
1.4160031080245972,
-0.09967322647571564
],
[
0.2602159380912781,
0.40850770473480225,
1.0196738243103027
],
[
-1.168272852897644,
0.32476434111595154,
-2.1294381618499756
],
[
0.05357005074620247,
-1.472722053527832,
-0.40942591428756714
],
[
0.18542474508285522,
-0.48793819546699524,
-0.08716455847024918
],
[
0.5044155716896057,
0.07194750756025314,
0.7343205809593201
]
] | null |
[
[
43.346553802490234,
0.32666999101638794,
97.63922882080078
],
[
0.32666999101638794,
30.29170036315918,
-0.6553249955177307
],
[
97.63922882080078,
-0.6553249955177307,
72.70125579833984
]
] | true | null | null | -381.058624 | null | 1.341489 | 2.724139 |
{"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
| 2024-08-16T15:24:22 |
290800132822466655502142813340937953375468995930500888195535299944607936399074645022351989190242544371454751093285716715233314148245233408219773112618236
|
PO_2908001328224666555021428
|
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
|
MD_4820518588507787498309475
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_10_875_11"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10670324478411460825723755752550706098730861713972138766628148947370990326196127910181400553013610250573596347763299987089849760692065995476716785391369509
|
CO_1067032447841146082572375
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re15
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 15 |
[
[
5.513453006744385,
0,
0
],
[
-2.756726026535034,
4.774789810180664,
0
],
[
0,
0,
8.8770751953125
]
] |
[
[
4.090414047241211,
0.9105629920959473,
7.8848958015441895
],
[
2.7437779903411865,
3.1459150314331055,
3.189871072769165
],
[
2.6727519035339355,
3.1945950984954834,
7.818130970001221
],
[
1.202085018157959,
0.9130629897117615,
3.422024965286255
],
[
1.2943459749221802,
1.0293190479278564,
7.888873100280762
],
[
-0.11575599759817123,
3.0724730491638184,
3.44064998626709
],
[
0.06215900182723999,
3.481513023376465,
7.666822910308838
],
[
2.6576180458068848,
1.5755350589752197,
1.1900269985198975
],
[
2.8360509872436523,
1.5712699890136719,
5.466125011444092
],
[
1.2859059572219849,
3.9640159606933594,
1.0352580547332764
],
[
1.4565869569778442,
4.1114912033081055,
5.371432781219482
],
[
-0.1795949935913086,
1.6597260236740112,
1.1346110105514526
],
[
0.1729539930820465,
1.5503309965133667,
5.623785018920898
],
[
-1.5219470262527466,
3.901249885559082,
1.2022459506988525
],
[
-1.3471510410308838,
4.0489020347595215,
5.619141101837158
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1142639439502923655618520312462794669367769042516252293741392353992061595241657653997291259688936382338136551215455543902119407528970897067448353466605963
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.47688648104667664,
0.6253601908683777,
-1.2858731746673584
],
[
-1.1279951333999634,
-0.2640877664089203,
2.009885787963867
],
[
1.4784753322601318,
0.7097398638725281,
-0.8581863045692444
],
[
0.6838918328285217,
-0.6015891432762146,
-1.0931706428527832
],
[
0.12709082663059235,
-1.7451512813568115,
-0.3806445598602295
],
[
0.871931791305542,
0.551600992679596,
0.08501902222633362
],
[
-1.9774200916290283,
-1.5644705295562744,
0.3738889694213867
],
[
-0.3259519636631012,
-1.2651691436767578,
0.05624585971236229
],
[
0.5184746980667114,
0.8287741541862488,
0.004041589796543121
],
[
-0.35206204652786255,
0.9124877452850342,
1.4271306991577148
],
[
-0.5670958161354065,
-0.03173971176147461,
0.42740240693092346
],
[
0.7942432761192322,
-0.7759568095207214,
0.27476000785827637
],
[
-1.9665340185165405,
2.0734989643096924,
0.7156949639320374
],
[
1.3990710973739624,
2.3649494647979736,
-1.3722643852233887
],
[
-0.03306742012500763,
-1.8183969259262085,
-0.38385164737701416
]
] | null |
[
[
9.65847110748291,
-1.6305710077285767,
3.560478925704956
],
[
-1.6305710077285767,
7.893184185028076,
3.0710959434509277
],
[
3.560478925704956,
3.0710959434509277,
7.620133876800537
]
] | true | null | null | -181.260544 | null | 1.748151 | 3.0714 |
{"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
| 2024-08-16T15:30:37 |
11632512495204783184472415051401659333796225188206387366400253559121458316325154721089732632650966618298481707429707207278352849865790033893727710090279014
|
PO_1163251249520478318447241
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter2_0_mp-8_vacancies_Vac_0_875_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10674289109437211455945837705076331881302338239638346997764946742763430004592230861893590438395789548268586989065052155792121768499466972379184714772996729
|
CO_1067428910943721145594583
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.890110015869141,
0,
0
],
[
-2.9450550079345703,
5.100985050201416,
0
],
[
0,
0,
9.534350395202637
]
] |
[
[
5.544764995574951,
0.4918209910392761,
9.259076118469238
],
[
2.7733380794525146,
1.7446750402450562,
2.658884048461914
],
[
-2.1572749614715576,
4.318326950073242,
1.80097496509552
],
[
-0.1564120054244995,
1.7243590354919434,
2.6836891174316406
],
[
1.5308289527893066,
2.6857259273529053,
0.3638719916343689
],
[
1.4296799898147583,
4.471523761749268,
2.3173789978027344
],
[
-1.2402700185775757,
2.626715898513794,
0.0682160034775734
],
[
-0.7819089889526367,
4.200523853302002,
3.7864580154418945
],
[
2.7606608867645264,
0.711097002029419,
5.629701137542725
],
[
2.847822904586792,
2.0580480098724365,
7.739019870758057
],
[
2.8079769611358643,
4.985846996307373,
5.075445175170898
],
[
0.14806799590587616,
1.8916339874267578,
7.240035057067871
],
[
1.2516469955444336,
2.9029130935668945,
4.754197120666504
],
[
1.2064720392227173,
4.37931489944458,
7.310553073883057
],
[
4.2487101554870605,
2.678450107574463,
5.3146538734436035
],
[
-1.6309419870376587,
4.658812046051025,
7.4060797691345215
],
[
2.838160991668701,
0.10875099897384644,
0.25776100158691406
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8636011729528707197508867239116638535674894226349130484749686117587045451018538684927596281874106509279950617170823138530731874208856252212221223215233739
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.0195302963256836,
-3.2625069618225098,
1.798875093460083
],
[
-0.10877346247434616,
0.35856497287750244,
-0.4745674431324005
],
[
1.7856487035751343,
-0.2247084230184555,
0.036868561059236526
],
[
-0.16402754187583923,
0.3559098243713379,
-0.11213613301515579
],
[
-0.4398702383041382,
0.1515713334083557,
0.048000119626522064
],
[
-1.8383703231811523,
0.08480603247880936,
0.7248914837837219
],
[
-1.8694616556167603,
2.391180992126465,
-0.013339869678020477
],
[
0.7690261006355286,
1.9404547214508057,
-1.5850481986999512
],
[
-0.20578257739543915,
-0.9316388368606567,
-1.7059154510498047
],
[
0.4020760953426361,
0.6491444706916809,
0.5060197710990906
],
[
-0.5622117519378662,
1.329904556274414,
0.13441966474056244
],
[
-0.1680467128753662,
1.5457816123962402,
-0.995409369468689
],
[
0.5629904270172119,
-0.807411253452301,
-0.20881962776184082
],
[
0.7968625426292419,
-0.35491546988487244,
0.6928923726081848
],
[
0.09174816310405731,
-1.3743597269058228,
1.4596691131591797
],
[
0.18915079534053802,
-2.2007384300231934,
0.3221982717514038
],
[
-0.26042407751083374,
0.3488726019859314,
-0.6284859776496887
]
] | null |
[
[
-30.656917572021484,
-1.533890962600708,
-6.381045818328857
],
[
-1.533890962600708,
-29.66792869567871,
-1.411842942237854
],
[
-6.381045818328857,
-1.411842942237854,
-17.1436824798584
]
] | true | null | null | -200.262756 | null | 1.651042 | 3.862557 |
{"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
| 2024-08-16T15:23:52 |
5008487946832950344918638383415214687007186473458993271460770951231531906351836754116166839505773425677094545969481996741225208393374520937746794828612797
|
PO_5008487946832950344918638
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter2_0_mp-8_interstitials_HCP2_interTdB_875_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10687678659950632137930317725653445257827335502690183714820687112106515299065731118105428359448944205603386437440191930078320655096761641527740228137403056
|
CO_1068767865995063213793031
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.1881279945373535,
0,
0
],
[
1.4568370580673218,
3.6047379970550537,
0
],
[
0,
0,
8.942813873291016
]
] |
[
[
1.233368992805481,
0.6850450038909912,
3.314879894256592
],
[
1.5581519603729248,
1.3369979858398438,
7.9073991775512695
],
[
4.512869834899902,
2.5317039489746094,
3.3997249603271484
],
[
4.7610697746276855,
3.1433939933776855,
7.783127784729004
],
[
4.483582019805908,
0.2730259895324707,
2.154412031173706
],
[
3.8104240894317627,
1.547044038772583,
0.0005339999916031957
],
[
4.267611026763916,
0.4703100025653839,
4.480755805969238
],
[
1.5741779804229736,
3.553457021713257,
6.70841121673584
],
[
5.69613790512085,
1.8533250093460083,
1.198665976524353
],
[
5.551543235778809,
1.9132709503173828,
5.590159893035889
],
[
2.370914936065674,
0.029123999178409576,
1.1229079961776733
],
[
2.2393710613250732,
0.15700000524520874,
5.572770118713379
],
[
2.656316041946411,
2.0062689781188965,
2.1840660572052
],
[
2.3876490592956543,
2.2691750526428223,
4.524744987487793
],
[
1.8284790515899658,
3.275897979736328,
0.03844799846410751
],
[
3.3955891132354736,
1.7330080270767212,
6.6186981201171875
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
982460886314871180400995313816470163605418399676259711174501812004622883736000124574261541462206660198288586799516111150562522880892225118456059535676028
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.49422717094421387,
-0.3902552127838135,
1.8549991846084595
],
[
-2.2508652210235596,
-2.528669834136963,
-1.2692482471466064
],
[
1.43059504032135,
-0.500508725643158,
-1.1634677648544312
],
[
1.9717941284179688,
1.1990824937820435,
-0.18891002237796783
],
[
-0.9431071281433105,
0.3755442798137665,
0.2229074388742447
],
[
-1.904178500175476,
-4.2772536277771,
0.7012850642204285
],
[
0.09258151054382324,
0.11998934298753738,
1.2558720111846924
],
[
0.4756733179092407,
-1.3159825801849365,
-2.0391933917999268
],
[
1.079247236251831,
-0.18506737053394318,
-0.2790670394897461
],
[
1.0735313892364502,
2.125718832015991,
1.5509816408157349
],
[
0.27591630816459656,
1.125452995300293,
-0.7644991874694824
],
[
-0.6808341145515442,
-0.6395894885063171,
0.8095979690551758
],
[
-0.5110412836074829,
2.665342330932617,
-1.3788063526153564
],
[
-2.1130685806274414,
1.3244856595993042,
-0.9444255828857422
],
[
0.3999057412147522,
1.7485672235488892,
1.8341598510742188
],
[
2.098200798034668,
-0.8468466997146606,
-0.20223356783390045
]
] | null |
[
[
328.4629211425781,
87.23114013671875,
4.343101978302002
],
[
87.23114013671875,
352.52447509765625,
-1.2654919624328613
],
[
4.343101978302002,
-1.2654919624328613,
323.0035095214844
]
] | true | null | null | -133.337051 | null | 2.27853 | 4.734194 |
{"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
| 2024-08-16T14:11:58 |
6648502840678561032324750618221505276163969056710578119597690858670892502819564360829486045751953022762385221925483152782589151062720896561508794127745634
|
PO_6648502840678561032324750
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_1_875_18"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10707044831703810172773795902089169433837559924494777616235468837384018846345414683234481676406969272554865077253270132800836222913885981404822562520218208
|
CO_1070704483170381017277379
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
7.826389789581299,
0
],
[
0,
0,
5.47847318649292
]
] |
[
[
7.598766803741455,
1.8487809896469116,
2.3692309856414795
],
[
0.040550000965595245,
1.9413989782333374,
4.874383926391602
],
[
0.009856999851763248,
5.882650852203369,
2.3377299308776855
],
[
7.748086929321289,
5.531284809112549,
5.192266941070557
],
[
3.9804160594940186,
2.1144089698791504,
2.042785882949829
],
[
3.757159948348999,
2.149916887283325,
5.008037090301514
],
[
4.015682220458984,
6.05056619644165,
2.2665700912475586
],
[
3.7681169509887695,
6.097610950469971,
5.021305084228516
],
[
7.638579845428467,
7.793338775634766,
0.7796800136566162
],
[
7.526976108551025,
7.745855808258057,
3.8437509536743164
],
[
0.3420200049877167,
3.555756092071533,
0.9180660247802734
],
[
0.2170960009098053,
3.8616740703582764,
3.6085660457611084
],
[
3.7730319499969482,
0.0687049999833107,
0.880719006061554
],
[
3.7563700675964355,
0.23873400688171387,
3.631258010864258
],
[
4.088788032531738,
4.104518890380859,
0.7614859938621521
],
[
4.134391784667969,
3.9719159603118896,
3.457469940185547
],
[
1.8569279909133911,
1.8406180143356323,
0.8826969861984253
],
[
1.9468070268630981,
1.7380930185317993,
3.3034260272979736
],
[
1.8540329933166504,
5.745932102203369,
0.877564013004303
],
[
1.9972399473190308,
5.927331924438477,
3.593549966812134
],
[
5.915505886077881,
1.9130749702453613,
0.7796310186386108
],
[
5.60532283782959,
2.0810139179229736,
3.5843288898468018
],
[
5.922636032104492,
5.954395771026611,
0.9603270292282104
],
[
5.901457786560059,
5.935925006866455,
3.7294700145721436
],
[
1.9535529613494873,
7.656869888305664,
2.140911102294922
],
[
1.9161189794540405,
7.673744201660156,
5.0258469581604
],
[
2.1819190979003906,
4.035215854644775,
2.3531410694122314
],
[
2.2260758876800537,
3.9137589931488037,
4.846662998199463
],
[
5.728565216064453,
0.0997299998998642,
2.3970839977264404
],
[
5.6449480056762695,
0.04140299931168556,
5.203481197357178
],
[
6.1151580810546875,
3.882499933242798,
2.150502920150757
],
[
6.060068130493164,
3.8255159854888916,
5.094749927520752
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10276713175581964195916229843143955847624081302019359356718535070455771215005457270470122165175283898752043312847160464683339665400537423891569542078729629
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.110165596008301,
-3.600093126296997,
0.08266525715589523
],
[
-0.22677035629749298,
-1.843483567237854,
-2.336858034133911
],
[
-0.8111544847488403,
-1.1853878498077393,
-0.3812691867351532
],
[
2.4456045627593994,
4.118906497955322,
-3.8637807369232178
],
[
-3.9106075763702393,
0.731042206287384,
-0.7211586833000183
],
[
0.2356584370136261,
-1.5600788593292236,
0.09420643746852875
],
[
-2.7521395683288574,
-2.138745069503784,
1.4198373556137085
],
[
6.773308277130127,
-5.4925456047058105,
-2.556615114212036
],
[
5.12386417388916,
-0.8286163806915283,
4.301239967346191
],
[
6.913886547088623,
-2.961115598678589,
-2.5937416553497314
],
[
-1.1547167301177979,
7.2054314613342285,
2.2626378536224365
],
[
-1.288031816482544,
0.020266899839043617,
-2.1920313835144043
],
[
0.6548943519592285,
5.371078968048096,
2.975146532058716
],
[
1.5656806230545044,
-0.2116643339395523,
-1.0397340059280396
],
[
-0.4145786762237549,
2.366914987564087,
2.5530459880828857
],
[
3.524732828140259,
4.072615623474121,
4.778291702270508
],
[
-0.030572229996323586,
0.4671861231327057,
0.44167429208755493
],
[
-1.4379125833511353,
5.405539035797119,
5.8100266456604
],
[
1.7518559694290161,
-2.470029354095459,
-0.8878527879714966
],
[
-4.4982757568359375,
-1.8221310377120972,
1.678114891052246
],
[
-0.30784448981285095,
1.2987186908721924,
0.28804561495780945
],
[
4.651663303375244,
-2.198655366897583,
4.952185153961182
],
[
-2.2221200466156006,
-1.5296680927276611,
-1.0591529607772827
],
[
-2.320709705352783,
-4.303699970245361,
0.4118792712688446
],
[
-7.888898849487305,
-0.15372927486896515,
1.874678134918213
],
[
-6.110138416290283,
5.26395320892334,
-2.046431064605713
],
[
0.6195957660675049,
-5.775744915008545,
-3.889026165008545
],
[
-2.958559036254883,
-2.635287046432495,
1.8019176721572876
],
[
1.3720858097076416,
-2.1132922172546387,
-2.475731611251831
],
[
-2.6545751094818115,
-1.2638527154922485,
-8.531783103942871
],
[
0.8661623001098633,
3.357020854949951,
1.3715754747390747
],
[
1.3782821893692017,
4.408944129943848,
-2.5220797061920166
]
] | null |
[
[
644.9730224609375,
-3.7921290397644043,
3.3397529125213623
],
[
-3.7921290397644043,
639.3950805664062,
6.282096862792969
],
[
3.3397529125213623,
6.282096862792969,
615.8890991210938
]
] | true | null | null | -281.854797 | null | 5.004478 | 9.087466 |
{"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
| 2024-08-16T15:12:47 |
2411251907297189536950030056846636748430879887095114543990168788527772491756913342583820296470794326903551167201855410918530350639871904691515541920406435
|
PO_2411251907297189536950030
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_5_3500_15"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10717854957446586518591127027291449618837839316336711753069844092644439250426816191209130198741501521467933170451689730858297000977655174339743739874849297
|
CO_1071785495744658651859112
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.143413066864014,
0,
0
],
[
0,
10.204874992370605,
0
],
[
0,
0,
7.8499040603637695
]
] |
[
[
0.1198040023446083,
0.00684100016951561,
0.01234500017017126
],
[
0.13227899372577667,
10.17197322845459,
3.97605299949646
],
[
0.1032710000872612,
4.030666828155518,
0.04811299964785576
],
[
0.17311300337314606,
4.0101141929626465,
3.9615230560302734
],
[
3.9971609115600586,
0.06782499700784683,
0.08204499632120132
],
[
3.9548850059509277,
0.07733400166034698,
3.913233995437622
],
[
3.9468610286712646,
4.0001702308654785,
0.0318479984998703
],
[
3.8910889625549316,
3.9712159633636475,
3.961311101913452
],
[
0.12537899613380432,
1.999608039855957,
2.0382440090179443
],
[
0.17909500002861023,
1.9413050413131714,
5.956986904144287
],
[
0.0873899981379509,
6.003509998321533,
2.0425310134887695
],
[
0.1556279957294464,
6.049455165863037,
5.91422700881958
],
[
3.933410882949829,
1.9692339897155762,
1.9464689493179321
],
[
3.9691779613494873,
1.973402976989746,
5.902388095855713
],
[
3.996608018875122,
5.908320903778076,
1.9904420375823975
],
[
3.8849689960479736,
5.991552829742432,
6.013891220092773
],
[
2.0300819873809814,
10.194814682006836,
1.8927030563354492
],
[
2.020756959915161,
10.175461769104004,
6.007850170135498
],
[
2.011467933654785,
3.927773952484131,
2.029489040374756
],
[
2.1178719997406006,
3.9213480949401855,
5.9349541664123535
],
[
5.868515968322754,
10.1741304397583,
2.0542869567871094
],
[
5.817944049835205,
0.006207999773323536,
5.949230194091797
],
[
5.805208206176758,
3.920598030090332,
1.9921209812164307
],
[
5.823379039764404,
4.044151782989502,
5.876694202423096
],
[
1.964411973953247,
2.0906078815460205,
0.045260000973939896
],
[
2.072999954223633,
2.0090150833129883,
3.9159820079803467
],
[
2.046154022216797,
5.913509845733643,
0.08674599975347519
],
[
2.027056932449341,
5.992114067077637,
3.9737699031829834
],
[
5.869904041290283,
1.981415033340454,
0.062049999833106995
],
[
5.843822956085205,
2.034097909927368,
4.037642955780029
],
[
5.897027015686035,
5.9880499839782715,
0.07672499865293503
],
[
5.889558792114258,
6.00113582611084,
3.9490559101104736
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12279166231850502583945942413857611210891421609723743656900734817750818279954371539413012825920972009881338409066847418138249180661111348338612417187007454
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.047072172164917,
-3.0315778255462646,
0.625337541103363
],
[
2.0837841033935547,
-1.8797121047973633,
0.4191015064716339
],
[
4.571169376373291,
-0.33009693026542664,
-0.6783896088600159
],
[
4.216886520385742,
0.11677148938179016,
0.02788659930229187
],
[
-1.6286250352859497,
-0.2889706492424011,
-0.06163514032959938
],
[
-1.4813863039016724,
-0.3438725173473358,
-0.07241664081811905
],
[
-1.7520910501480103,
0.5609737038612366,
-0.00468592019751668
],
[
-1.2733558416366577,
0.9051839709281921,
0.06996732950210571
],
[
4.6701459884643555,
-0.9770556092262268,
0.4088909924030304
],
[
4.0895676612854,
0.9799415469169617,
-0.7957571744918823
],
[
2.6150104999542236,
1.9854645729064941,
-0.26433897018432617
],
[
1.7751940488815308,
1.7377879619598389,
0.03816036880016327
],
[
-1.6813902854919434,
-0.7238416075706482,
0.4258207082748413
],
[
-2.152712345123291,
-0.5720119476318359,
0.3870564103126526
],
[
-1.6126694679260254,
0.3466646075248718,
-0.023079410195350647
],
[
-1.3230290412902832,
-0.26261085271835327,
-0.2087772637605667
],
[
1.1829808950424194,
0.28376197814941406,
0.18410542607307434
],
[
1.293763279914856,
0.27513250708580017,
-0.0027801000978797674
],
[
1.8993524312973022,
1.0120607614517212,
-0.47993528842926025
],
[
0.7397879362106323,
0.9551138877868652,
-0.12877105176448822
],
[
-1.791063666343689,
-2.275019884109497,
-0.14829157292842865
],
[
-2.0732176303863525,
-2.694509744644165,
-0.8140294551849365
],
[
-3.9267821311950684,
1.1580548286437988,
1.0283176898956299
],
[
-3.315232753753662,
-0.2312893122434616,
0.7595407366752625
],
[
2.4600961208343506,
-1.0026980638504028,
0.3411770462989807
],
[
1.423438549041748,
-1.082146167755127,
0.4549499452114105
],
[
1.4837207794189453,
0.1622786968946457,
-0.15350395441055298
],
[
1.4840576648712158,
-0.027787160128355026,
-0.03361228108406067
],
[
-4.494453430175781,
0.2036733329296112,
-0.7893339395523071
],
[
-4.02634334564209,
-0.6106216907501221,
-0.5117152333259583
],
[
-2.605849504470825,
3.3291704654693604,
-0.8779420852661133
],
[
-2.897592067718506,
2.321585178375244,
0.8788875937461853
]
] | null |
[
[
52.789222717285156,
-1.027878999710083,
-0.5602620244026184
],
[
-1.027878999710083,
33.155418395996094,
-1.65071702003479
],
[
-0.5602620244026184,
-1.65071702003479,
62.41304016113281
]
] | true | null | null | -363.196991 | null | 2.759249 | 4.788747 |
{"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
| 2024-08-16T14:51:47 |
1928700839948728570779294087026431491200391427024037921425231738372136421447924136472904354363454752651883376184815501089757637005472590467405146206958551
|
PO_1928700839948728570779294
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T875_3_mp-8642_elastic_B222_dist03_2_0",
"Re_iter0_T875_3_mp-8642_elastic_B222_dist03_2_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10742038603223489472746020836191423709268746039737742083950392452864402139173026900643305911957418765835391043979398115383967902355432953601254610507872483
|
CO_1074203860322348947274602
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.802485942840576,
0,
0
],
[
-2.901242971420288,
5.025100231170654,
0
],
[
0,
0,
9.392513275146484
]
] |
[
[
3.4385759830474854,
0.07231900095939636,
0.7619040012359619
],
[
0.7621610164642334,
0.8370350003242493,
8.583492279052734
],
[
2.895258903503418,
4.782894134521484,
1.794808030128479
],
[
0.4551210105419159,
2.3237969875335693,
2.191910982131958
],
[
-1.3866900205612183,
2.8900909423828125,
5.779736042022705
],
[
0.6136800050735474,
0.19572299718856812,
5.904605865478516
],
[
-0.1413850039243698,
4.707992076873779,
7.871575832366943
],
[
-0.9499989748001099,
4.144087791442871,
3.5689780712127686
],
[
4.365265846252441,
1.4481749534606934,
7.972938060760498
],
[
-1.1609079837799072,
3.0070669651031494,
0.3673819899559021
],
[
2.1302759647369385,
3.83211088180542,
4.123195171356201
],
[
1.8836400508880615,
1.5461729764938354,
4.199248790740967
],
[
4.359007835388184,
1.5313149690628052,
3.6985459327697754
],
[
1.019929051399231,
2.5932579040527344,
6.5549139976501465
],
[
3.6959590911865234,
0.1416260004043579,
5.572246074676514
],
[
2.414134979248047,
3.604326009750366,
8.352938652038574
],
[
2.6720619201660156,
1.9326770305633545,
1.5537470579147339
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7672210346526643907941303646248239494646259661180464689295356107068891474920932519886711265190234151623004662066704044610364956668636333224225672629556616
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.9120923280715942,
-5.0057291984558105,
1.5247180461883545
],
[
1.4081324338912964,
0.9285650849342346,
3.121112585067749
],
[
0.5906029939651489,
0.4124748110771179,
-0.5965786576271057
],
[
-2.4136393070220947,
1.1487995386123657,
-0.6770779490470886
],
[
0.10920921713113785,
-0.15229402482509613,
1.5697380304336548
],
[
-1.6094906330108643,
-0.919058620929718,
1.4525976181030273
],
[
-1.382312297821045,
-3.404693603515625,
-2.0099878311157227
],
[
0.2701554000377655,
-0.5794239640235901,
-1.9952011108398438
],
[
0.10281960666179657,
0.6037603616714478,
-3.0017364025115967
],
[
-0.2755460739135742,
2.1825056076049805,
1.6963376998901367
],
[
1.3932336568832397,
1.7676905393600464,
-2.392521619796753
],
[
-1.026705026626587,
-1.319014072418213,
0.8242756128311157
],
[
1.9145063161849976,
-0.1821502149105072,
-2.68206524848938
],
[
0.4398351013660431,
0.7645460963249207,
-0.3959183692932129
],
[
-2.7278478145599365,
-0.5213031768798828,
1.7201822996139526
],
[
0.7360120415687561,
0.4165504574775696,
0.7817811369895935
],
[
0.5586996674537659,
3.858937978744507,
1.0601236820220947
]
] | null |
[
[
15.27248764038086,
-4.6847429275512695,
-7.017189025878906
],
[
-4.6847429275512695,
32.34366989135742,
3.983354091644287
],
[
-7.017189025878906,
3.983354091644287,
22.841106414794922
]
] | true | null | null | -196.286102 | null | 2.749843 | 5.571193 |
{"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
| 2024-08-16T14:13:58 |
3216732992606205229534241818259823581699256146216729781662724708970789021820196984853517921324642147721283867659488153330654270812262369684864944398999980
|
PO_3216732992606205229534241
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_interstitials_HCP2_crowdionB2_3500_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10760354913772022434254500322497567057780986785244707527095255213178998050794830652763532582197417819964781469725398161119186067541329491794782931338078424
|
CO_1076035491377202243425450
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.143413066864014,
0,
0
],
[
0,
10.204874992370605,
0
],
[
0,
0,
7.8499040603637695
]
] |
[
[
0.1714950054883957,
0.023029999807476997,
0.12491200119256973
],
[
0.095660001039505,
10.203225135803223,
3.984731912612915
],
[
0.12997600436210632,
4.011115074157715,
7.834123134613037
],
[
0.09369699656963348,
3.945755958557129,
3.9551448822021484
],
[
3.909743070602417,
0.06625799834728241,
7.839579105377197
],
[
4.039078235626221,
0.05381099879741669,
3.9728739261627197
],
[
3.957211971282959,
4.0527191162109375,
0.04917899891734123
],
[
3.9919159412384033,
3.9755001068115234,
3.9953908920288086
],
[
0.13520799577236176,
2.082740068435669,
2.0240700244903564
],
[
0.1120079979300499,
2.0295119285583496,
5.984385013580322
],
[
7.1298909187316895,
5.9300689697265625,
2.0129339694976807
],
[
0.11620499938726425,
5.884525775909424,
5.793797016143799
],
[
3.8983559608459473,
2.118557929992676,
1.9798519611358643
],
[
3.9427928924560547,
2.058130979537964,
5.991032123565674
],
[
4.061117172241211,
5.939892768859863,
2.1279540061950684
],
[
4.006732940673828,
5.907549858093262,
5.934395790100098
],
[
2.0421719551086426,
0.03215700015425682,
2.128035068511963
],
[
2.12962007522583,
0.02506200037896633,
5.810139179229736
],
[
1.9918479919433594,
3.99601411819458,
2.031161069869995
],
[
2.0685720443725586,
3.9749600887298584,
5.9807209968566895
],
[
5.968717098236084,
10.20098876953125,
1.992812991142273
],
[
5.910883903503418,
10.201441764831543,
5.798087120056152
],
[
5.894689083099365,
3.977720022201538,
1.9576250314712524
],
[
5.831716060638428,
3.959439992904663,
6.048541069030762
],
[
2.051053047180176,
2.0748488903045654,
0.08857599645853043
],
[
2.018465995788574,
1.88463294506073,
3.902759075164795
],
[
2.0597190856933594,
6.002594947814941,
0.09044600278139114
],
[
2.01446795463562,
5.858839988708496,
3.965759038925171
],
[
5.880596160888672,
1.9661890268325806,
0.04295499995350838
],
[
5.856761932373047,
1.8893409967422485,
3.9666290283203125
],
[
6.008418083190918,
5.943410873413086,
0.021062999963760376
],
[
5.875557899475098,
5.941093921661377,
3.9448258876800537
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11219080659664411231698508108741044276818511675311468671940006146468048183185502235808548500203331991024353474112226357405683712919956177831641843698473038
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.976919651031494,
-2.5290651321411133,
-1.7478495836257935
],
[
4.704510688781738,
-4.067132949829102,
-0.9512891173362732
],
[
7.7950439453125,
-0.8404951691627502,
1.4598796367645264
],
[
4.501823902130127,
-0.6144258379936218,
1.5806130170822144
],
[
-1.454918384552002,
0.3714340627193451,
0.26762276887893677
],
[
-1.932540774345398,
-0.7146898508071899,
-0.07960712909698486
],
[
-2.2927138805389404,
0.6451491713523865,
0.5068132877349854
],
[
-1.9313180446624756,
0.5078246593475342,
-0.35299912095069885
],
[
5.3584465980529785,
-1.952260971069336,
-0.638663113117218
],
[
6.047545433044434,
-1.2310196161270142,
-1.8314560651779175
],
[
5.78851842880249,
4.995184421539307,
0.38534221053123474
],
[
3.896852731704712,
3.732823610305786,
1.4869475364685059
],
[
-1.078781247138977,
-1.480307936668396,
0.17022769153118134
],
[
-1.8567577600479126,
-1.1722499132156372,
0.023403199389576912
],
[
-2.258222818374634,
0.14460347592830658,
-0.8072555065155029
],
[
-1.9885319471359253,
0.489778995513916,
-0.06942661851644516
],
[
1.566057801246643,
0.023197870701551437,
-0.8008131980895996
],
[
1.1897189617156982,
0.28865206241607666,
0.3767959773540497
],
[
2.340297222137451,
1.1757290363311768,
-0.08034873008728027
],
[
1.7425533533096313,
0.9503811597824097,
-0.41848471760749817
],
[
-3.814439058303833,
-2.8585197925567627,
-0.3587961494922638
],
[
-3.0862886905670166,
-3.204683780670166,
3.9290201663970947
],
[
-7.142426490783691,
-0.8820300102233887,
-0.007153550162911415
],
[
-6.0441107749938965,
-0.18388380110263824,
-3.275017261505127
],
[
2.0394773483276367,
-1.2169413566589355,
-0.34698954224586487
],
[
2.2579994201660156,
0.3097290098667145,
0.866445779800415
],
[
1.1753774881362915,
-0.5842938423156738,
-0.10835914313793182
],
[
1.649269461631775,
0.15481902658939362,
-0.14715443551540375
],
[
-5.858889579772949,
-0.9770198464393616,
0.8991220593452454
],
[
-5.470766067504883,
2.228837013244629,
0.23033550381660461
],
[
-4.567593097686768,
5.011332035064697,
-1.2306021451950073
],
[
-4.25203800201416,
3.4796741008758545,
1.0697780847549438
]
] | null |
[
[
73.89136505126953,
-3.6431329250335693,
-0.039058998227119446
],
[
-3.6431329250335693,
66.15382385253906,
-0.501658022403717
],
[
-0.039058998227119446,
-0.501658022403717,
93.1106948852539
]
] | true | null | null | -358.415436 | null | 4.063365 | 7.974985 |
{"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
| 2024-08-16T15:12:28 |
4606187971677265283651606016745240680711188391503248393130102108121840423483628848946476699874659629603771611130678268697840139594155663570268428522466751
|
PO_4606187971677265283651606
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_2_17"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10787364135374712981182061292911866487860271302950636156131152890181131543658193250374825730373780780994789116978152853786438646757526573857543838230681584
|
CO_1078736413537471298118206
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
8.170990943908691,
0,
0
],
[
2.248897075653076,
7.496322154998779,
0
],
[
0,
0,
7.826389789581299
]
] |
[
[
2.8032350540161133,
1.3025139570236206,
2.4638099670410156
],
[
1.7128340005874634,
2.9911320209503174,
4.682071208953857
],
[
9.043120384216309,
7.14306116104126,
2.475538969039917
],
[
9.841275215148926,
6.511569023132324,
5.435787200927734
],
[
6.08730411529541,
7.480064868927002,
7.670487880706787
],
[
3.3011178970336914,
0.7717999815940857,
4.922962188720703
],
[
6.162134170532227,
4.115979194641113,
2.442694902420044
],
[
4.8443121910095215,
2.315871000289917,
6.563436031341553
],
[
0.3869690001010895,
1.1394660472869873,
0.9709050059318542
],
[
0.25618401169776917,
0.841422975063324,
3.4558629989624023
],
[
8.743074417114258,
4.165065765380859,
6.542734146118164
],
[
8.291764259338379,
5.2413530349731445,
3.9077889919281006
],
[
5.340738773345947,
4.824850082397461,
7.418368816375732
],
[
7.712649822235107,
5.39527702331543,
1.0275590419769287
],
[
3.448982000350952,
3.220392942428589,
1.4515210390090942
],
[
4.093180179595947,
3.286142110824585,
4.155519008636475
],
[
2.2205100059509277,
1.9187020063400269,
6.678731918334961
],
[
6.577388763427734,
6.663468837738037,
3.0812571048736572
],
[
1.9363789558410645,
5.403098106384277,
0.6991559863090515
],
[
5.081052780151367,
5.451727867126465,
4.90769100189209
],
[
8.633832931518555,
7.392087936401367,
7.745368003845215
],
[
5.733682155609131,
0.9635570049285889,
4.578895092010498
],
[
6.8341522216796875,
2.747580051422119,
0.0837630033493042
],
[
6.727414131164551,
3.4468979835510254,
4.716698169708252
],
[
4.414277076721191,
6.367800235748291,
1.9066720008850098
],
[
3.8760910034179688,
7.002564907073975,
6.788074970245361
],
[
2.669950008392334,
5.342857837677002,
3.2278530597686768
],
[
3.1672470569610596,
4.38717794418335,
6.305912017822266
],
[
8.983959197998047,
3.2632179260253906,
2.266105890274048
],
[
7.261988162994385,
6.2938361167907715,
6.097300052642822
],
[
5.632008075714111,
1.7569459676742554,
2.1762890815734863
],
[
8.047847747802734,
1.2885299921035767,
6.201807975769043
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4549492452709892150573603473178877038058211187233970183570873717489414681232890769556848071985918281621371270346696728866613824083048439757172447958316935
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.8404313325881958,
-1.901041030883789,
0.5627413988113403
],
[
-3.2700743675231934,
-0.24817988276481628,
-4.948258399963379
],
[
0.13487021625041962,
-2.8881773948669434,
-2.325314521789551
],
[
1.0021395683288574,
-0.9019343852996826,
0.053505830466747284
],
[
-1.1259212493896484,
3.2741966247558594,
4.897518634796143
],
[
-0.42172396183013916,
-2.442490816116333,
-0.9947457909584045
],
[
-2.398899793624878,
1.145601511001587,
-0.33172014355659485
],
[
-0.5836816430091858,
-0.5510941743850708,
1.1639069318771362
],
[
1.9448047876358032,
-1.6846247911453247,
-0.8369925618171692
],
[
3.732322931289673,
1.3559736013412476,
3.8640248775482178
],
[
-2.200850248336792,
-0.34416553378105164,
1.7433358430862427
],
[
1.6874653100967407,
-3.3141186237335205,
0.11168725043535233
],
[
0.8913339376449585,
0.6308658123016357,
1.8040196895599365
],
[
-1.6064949035644531,
-0.9794483780860901,
-1.2086483240127563
],
[
2.218989610671997,
3.7210867404937744,
-3.127070188522339
],
[
2.329251289367676,
-2.0475821495056152,
-2.282041311264038
],
[
0.3237040936946869,
1.9754059314727783,
7.543059825897217
],
[
-2.307826519012451,
3.0173330307006836,
-0.5490082502365112
],
[
3.1101081371307373,
-0.19220565259456635,
-0.8118857145309448
],
[
-0.8008918762207031,
1.3413455486297607,
-1.7321743965148926
],
[
1.3327980041503906,
4.392427444458008,
-0.17466123402118683
],
[
2.202188491821289,
-0.1798345297574997,
0.6139532327651978
],
[
0.6563047766685486,
2.4230010509490967,
1.3978357315063477
],
[
0.5023004412651062,
-2.4358365535736084,
2.464282989501953
],
[
-0.12058352679014206,
-0.4358082115650177,
-2.7031409740448
],
[
-1.5709199905395508,
-2.24377179145813,
1.3584349155426025
],
[
0.6033996939659119,
-1.8706563711166382,
0.6571637988090515
],
[
-0.3964832127094269,
0.6307315230369568,
0.947288453578949
],
[
-0.10303247720003128,
1.1639556884765625,
-1.3877508640289307
],
[
0.1576641947031021,
-2.8471262454986572,
-3.3754117488861084
],
[
-2.4183008670806885,
-0.5125648975372314,
-0.9279858469963074
],
[
-1.6634585857391357,
2.9487974643707275,
-1.4660395383834839
]
] | null |
[
[
99.04301452636719,
10.564879417419434,
1.146517038345337
],
[
10.564879417419434,
87.35421752929688,
2.0246200561523438
],
[
1.146517038345337,
2.0246200561523438,
61.27141571044922
]
] | true | null | null | -376.265686 | null | 3.340366 | 7.80415 |
{"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
| 2024-08-16T14:46:22 |
7651531125526095130951316856080367491608177331808248007749901591588836945288530122335018103093943635815954208811797151752974464376043031984994336874820231
|
PO_7651531125526095130951316
|
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
|
MD_2333412701806194962250672
| null |
[
"Re_iter2_3_mp-8642_elastic_B222_dist03_6_3500_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10788894887205634615450641477289601404658679737145538710344018803611378695717908220035898276541061078074599342404084317001840415682081912691496588803435736
|
CO_1078889488720563461545064
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.738677978515625,
0,
0
],
[
2.6879029273986816,
4.860576152801514,
0
],
[
-2.2487549781799316,
1.2435640096664429,
8.565662384033203
]
] |
[
[
4.721602916717529,
3.4037320613861084,
3.340131998062134
],
[
1.119933009147644,
2.2749850749969482,
7.427885055541992
],
[
1.5737570524215698,
2.8164730072021484,
3.1792609691619873
],
[
5.537128925323486,
5.027955055236816,
7.557295799255371
],
[
2.913400888442993,
5.041910171508789,
2.9879560470581055
],
[
3.743185043334961,
2.5201809406280518,
7.372921943664551
],
[
3.7264809608459473,
0.7137659788131714,
3.5816709995269775
],
[
2.4084360599517822,
4.846560001373291,
7.409171104431152
],
[
4.6010541915893555,
4.773715019226074,
1.1627000570297241
],
[
-0.6339449882507324,
1.6323820352554321,
5.410315990447998
],
[
5.997556209564209,
2.352199077606201,
1.0777369737625122
],
[
2.7574210166931152,
2.071479082107544,
5.3707709312438965
],
[
7.137383937835693,
4.96604585647583,
1.183635950088501
],
[
3.916372060775757,
4.370335102081299,
5.3240180015563965
],
[
3.033205032348633,
2.7644779682159424,
0.7589399814605713
],
[
1.1055539846420288,
4.117496967315674,
5.38087797164917
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2114931998303350283688720484725138224650841330812395667868510663022516299377799784290603627256076411849433104002880976946949704277875680825786199315727134
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.2592506408691406,
-3.8027758598327637,
-1.4938055276870728
],
[
-1.3799185752868652,
0.7213695645332336,
0.15525349974632263
],
[
0.950331449508667,
-0.9131317734718323,
-0.8964372277259827
],
[
-4.056924343109131,
-1.2547534704208374,
-3.024238109588623
],
[
3.706810235977173,
2.543606758117676,
2.0522501468658447
],
[
3.497720718383789,
1.0681684017181396,
4.883486270904541
],
[
-6.279282569885254,
0.37272265553474426,
-5.2094407081604
],
[
1.4860117435455322,
-0.07385893911123276,
1.858139991760254
],
[
0.7646873593330383,
3.3440401554107666,
-1.3366974592208862
],
[
7.307616233825684,
2.76993989944458,
-0.5738257169723511
],
[
-0.6072829365730286,
0.3799886107444763,
0.3406623601913452
],
[
-6.23417329788208,
-0.8728851675987244,
-2.687645196914673
],
[
-1.0030643939971924,
0.6500158905982971,
-2.978010416030884
],
[
0.5990350842475891,
1.2094988822937012,
2.6394922733306885
],
[
1.5200684070587158,
-3.845799207687378,
4.892322063446045
],
[
-1.530897855758667,
-2.2959487438201904,
1.3786946535110474
]
] | null |
[
[
39.719356536865234,
-8.209409713745117,
7.072206974029541
],
[
-8.209409713745117,
23.214893341064453,
7.442122936248779
],
[
7.072206974029541,
7.442122936248779,
69.64179229736328
]
] | true | null | null | -187.506058 | null | 4.316121 | 8.16741 |
{"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
| 2024-08-16T14:13:25 |
1037840926786354931752299912306980089892057817063890037448525585763898284253975046277236927031425507241184334411835661733187232043255144267822316801390762
|
PO_1037840926786354931752299
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_8_3500_14"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10801498449524823477390759356559168820427329597143651071966072975651133121530999290477039640539961881600555426860274921267748965287198935002905003740821792
|
CO_1080149844952482347739075
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
5.738677978515625,
0,
0
],
[
2.6879029273986816,
4.860576152801514,
0
],
[
2.2487549781799316,
-1.2435640096664429,
8.565662384033203
]
] |
[
[
2.5116870403289795,
1.236104965209961,
3.245042085647583
],
[
9.251270294189453,
1.7256150245666504,
7.563322067260742
],
[
7.021545886993408,
4.144320964813232,
3.1169118881225586
],
[
4.834612846374512,
-0.41018399596214294,
7.484084129333496
],
[
5.725751876831055,
1.1563249826431274,
3.1935510635375977
],
[
5.989430904388428,
2.350274085998535,
7.456357002258301
],
[
4.183180809020996,
3.5305590629577637,
3.124871015548706
],
[
7.635140895843506,
-0.3569839894771576,
7.535325050354004
],
[
7.8889689445495605,
3.3172199726104736,
1.089081048965454
],
[
4.163649082183838,
0.9889299869537354,
5.415820121765137
],
[
4.082178115844727,
0.6222950220108032,
1.1800260543823242
],
[
8.64993953704834,
3.4164509773254395,
5.362105846405029
],
[
5.403481960296631,
2.7405049800872803,
0.7903090119361877
],
[
7.266915798187256,
0.9980570077896118,
5.439644813537598
],
[
1.3662179708480835,
0.4155530035495758,
1.0153130292892456
],
[
5.89314603805542,
3.5157759189605713,
5.5135178565979
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
542220669860860179830734635527625659551928905823788395772479548593633523329285193609523116396070176968882809960636324241417457509452206421722724087108929
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.9850561618804932,
2.060944080352783,
-1.219285249710083
],
[
-3.132122755050659,
3.0139105319976807,
-3.164750814437866
],
[
-2.260709285736084,
-4.329894065856934,
4.203107833862305
],
[
1.8642715215682983,
0.5129714012145996,
-0.78530353307724
],
[
-0.07084593176841736,
4.055607795715332,
1.5549582242965698
],
[
2.225537061691284,
-5.0246734619140625,
2.2562339305877686
],
[
0.41847532987594604,
-0.4205077886581421,
0.24302877485752106
],
[
-2.149447202682495,
-0.4271676540374756,
-0.575122594833374
],
[
5.8656206130981445,
-3.740187168121338,
2.3482279777526855
],
[
2.6356353759765625,
1.1739444732666016,
-3.323105812072754
],
[
-1.9467382431030273,
1.9435309171676636,
-2.0261332988739014
],
[
0.4339694082736969,
-0.18347382545471191,
-0.2412310242652893
],
[
-2.750471830368042,
1.8313329219818115,
3.3500537872314453
],
[
-1.2931468486785889,
0.46841001510620117,
0.5597658753395081
],
[
-0.6201286315917969,
-0.24739104509353638,
1.6258554458618164
],
[
-1.2050000429153442,
-0.6872991919517517,
-4.806314945220947
]
] | null |
[
[
27.754474639892578,
3.0657570362091064,
-14.168972969055176
],
[
3.0657570362091064,
22.166290283203125,
-1.387855052947998
],
[
-14.168972969055176,
-1.387855052947998,
67.01161193847656
]
] | true | null | null | -188.741898 | null | 3.678064 | 7.342253 |
{"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
| 2024-08-16T14:13:07 |
7499484368638626628423462628336008934427588207555813310344250591685352375452271053374730427579484677895269951010284710999055688673354292074398311758315771
|
PO_7499484368638626628423462
|
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
|
MD_3894327761601644436733559
| null |
[
"Re_iter2_0_mp-8_elastic_B222_dist03_9_3500_0"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10804619592419450193812154275386713892199943920689172202284480311542898197626282188013023534533026442243539945049725481402555546501658650451696860813471348
|
CO_1080461959241945019381215
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-4.383397102355957,
-1.3150190114974976
],
[
2.5307559967041016,
4.383397102355957,
1.3150190114974976
],
[
0,
0,
8.18478775024414
]
] |
[
[
1.6767979860305786,
-0.6424720287322998,
3.2609519958496094
],
[
1.7916619777679443,
-0.47257500886917114,
7.521719932556152
],
[
2.8543219566345215,
1.6510169506072998,
3.5381059646606445
],
[
2.810731887817383,
1.7029650211334229,
7.688045978546143
],
[
2.843219041824341,
-2.958609104156494,
2.912761926651001
],
[
2.8477768898010254,
-2.6798760890960693,
-0.7105259895324707
],
[
3.989453077316284,
-0.6845319867134094,
3.234592914581299
],
[
3.8791708946228027,
-0.48774299025535583,
7.569819927215576
],
[
1.7924259901046753,
0.5741199851036072,
1.5468740463256836
],
[
1.6295690536499023,
0.7826820015907288,
5.8625311851501465
],
[
2.8535640239715576,
2.7733800411224365,
1.6306300163269043
],
[
2.8462040424346924,
3.035865068435669,
6.140429973602295
],
[
2.7960879802703857,
-1.5801769495010376,
1.3941320180892944
],
[
2.8561439514160156,
-1.5289390087127686,
5.551045894622803
],
[
3.8727660179138184,
0.5869219899177551,
1.5209959745407104
],
[
3.9861929416656494,
0.7659109830856323,
5.841227054595947
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9204984959114162633331444325206850111004269222605944901898807791253465654257650442001881790692513423686909709420198543907167702790390719098797140659896132
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-3.1195592880249023,
-1.9360406398773193,
6.152469158172607
],
[
-8.467833518981934,
-0.7481818199157715,
0.20882739126682281
],
[
-0.3127408027648926,
-0.7316727042198181,
9.37064266204834
],
[
0.5684701204299927,
0.5258156657218933,
9.1879243850708
],
[
-0.11185663193464279,
-5.456955909729004,
-1.5227903127670288
],
[
-0.2895931601524353,
-0.3204534947872162,
-8.607226371765137
],
[
3.712785482406616,
-1.2050617933273315,
5.652649879455566
],
[
8.519848823547363,
0.67421954870224,
-0.9686132669448853
],
[
-8.635592460632324,
0.5434169769287109,
0.11567550897598267
],
[
-3.0138885974884033,
1.8945865631103516,
-6.540958404541016
],
[
-0.426047146320343,
1.1738183498382568,
7.854885578155518
],
[
-0.06869108229875565,
5.441548824310303,
1.3883241415023804
],
[
0.2562448978424072,
-1.198161005973816,
-8.76040267944336
],
[
-0.39661604166030884,
0.3947940766811371,
-8.703840255737305
],
[
8.6405668258667,
-0.6205542683601379,
1.0870614051818848
],
[
3.144502878189087,
1.5688873529434204,
-5.914762020111084
]
] | null |
[
[
274.5686950683594,
-0.669510006904602,
1.5442310571670532
],
[
-0.669510006904602,
269.7514953613281,
-85.12671661376953
],
[
1.5442310571670532,
-85.12671661376953,
318.903076171875
]
] | true | null | null | -135.110764 | null | 7.931038 | 9.404366 |
{"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
| 2024-08-16T14:27:07 |
11507303853941465623108006784614389399801814637833965091598040947513320273196420158134826681749951523670443802093021531866228593046281585814906702968225075
|
PO_1150730385394146562310800
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_8_9"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10807075623087784291199126182460539639289275346475258051769129458689935177849975698698066607248400322305294119637790441411575408595187679490746371534652124
|
CO_1080707562308778429119912
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
6.014289855957031,
0,
0
],
[
-1.679900050163269,
5.774911880493164,
0
],
[
0,
0,
8.942813873291016
]
] |
[
[
1.6693600416183472,
4.822323799133301,
4.228616237640381
],
[
2.8439249992370605,
0.7562940120697021,
8.207441329956055
],
[
2.949007034301758,
3.1011970043182373,
2.360572099685669
],
[
1.6155580282211304,
3.4877920150756836,
7.865508079528809
],
[
-1.1392500400543213,
5.45843505859375,
3.470184087753296
],
[
3.9310710430145264,
5.348630905151367,
8.698236465454102
],
[
0.37804800271987915,
2.9762210845947266,
2.981100082397461
],
[
3.9272689819335938,
2.8949239253997803,
6.776084899902344
],
[
1.1646039485931396,
4.6073899269104,
0.9561359882354736
],
[
0.6324380040168762,
1.9307409524917603,
5.860133171081543
],
[
1.514286994934082,
1.373049020767212,
1.1869280338287354
],
[
-0.24624399840831757,
4.683707237243652,
5.912947177886963
],
[
5.014567852020264,
3.1104650497436523,
0.5456100106239319
],
[
4.469551086425781,
1.7515549659729004,
4.453249931335449
],
[
4.401148796081543,
0.9331079721450806,
1.9275399446487427
],
[
3.3579509258270264,
5.6268157958984375,
6.1122307777404785
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10966601785410505047816401758958364540637622429346256139764486976328630686831990109807644221674526879224622367129094030934300196188150530430222825563262680
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.0671557188034058,
0.47050994634628296,
-1.0779260396957397
],
[
0.5151297450065613,
0.05624103173613548,
-1.943753957748413
],
[
1.53867506980896,
1.4026966094970703,
0.5899505019187927
],
[
0.7314746379852295,
-0.899248480796814,
-2.6952764987945557
],
[
-0.2559860050678253,
-0.001433999976143241,
-0.15536078810691833
],
[
-0.368574321269989,
-0.6163473129272461,
0.6449772715568542
],
[
-1.7156124114990234,
-0.5698883533477783,
1.2047240734100342
],
[
0.7671359181404114,
-0.3458958566188812,
0.9310122132301331
],
[
-0.7438560128211975,
0.942704975605011,
2.475703001022339
],
[
-0.013502820394933224,
-0.17871953547000885,
-0.4708428680896759
],
[
-1.0709141492843628,
-0.3206990957260132,
0.3517477512359619
],
[
0.542181134223938,
0.0995979979634285,
0.6253864765167236
],
[
-0.7499125003814697,
0.10251356661319733,
-0.750313401222229
],
[
-0.34973520040512085,
0.4170123338699341,
0.01653509959578514
],
[
0.6432710886001587,
-0.529466450214386,
-0.42804229259490967
],
[
-0.5367133617401123,
-0.029320430010557175,
0.6813462376594543
]
] | null |
[
[
-55.95282745361328,
0.7917680144309998,
-2.8691720962524414
],
[
0.7917680144309998,
-54.34208679199219,
1.8773250579833984
],
[
-2.8691720962524414,
1.8773250579833984,
-45.79585266113281
]
] | true | null | null | -180.445694 | null | 1.379102 | 2.933977 |
{"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
| 2024-08-16T15:24:06 |
12491565028871142530875813007593420359753436782485777431472277766432429929893300181403771395147825430325830204801823173734570997949705776176792675610015254
|
PO_1249156502887114253087581
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_elastic_B222_dist03_0_875_2"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10813961801447689300225293581804609620538862430649555088155244337027322580324504850367286945143267141740896175596769738605151913552619576757792512020251952
|
CO_1081396180144768930022529
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re31
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 31 |
[
[
7.8499040603637695,
0,
0
],
[
0,
7.8499040603637695,
0
],
[
0,
0,
7.8499040603637695
]
] |
[
[
0.26813599467277527,
0.09790100157260895,
3.950943946838379
],
[
0.21439099311828613,
3.9767470359802246,
0.046293001621961594
],
[
0.1302880048751831,
4.155294895172119,
3.981031894683838
],
[
4.0254740715026855,
0.15078000724315643,
0.08661500364542007
],
[
3.8854799270629883,
0.29528599977493286,
3.9452381134033203
],
[
4.059232234954834,
3.9182000160217285,
0.19334499537944794
],
[
4.065280914306641,
4.053753852844238,
4.026072025299072
],
[
0.022439999505877495,
1.9757159948349,
2.2385330200195312
],
[
0.24029099941253662,
2.003528118133545,
5.924765110015869
],
[
7.8480119705200195,
5.9832539558410645,
2.187201976776123
],
[
7.753817081451416,
6.27584981918335,
5.895773887634277
],
[
3.89672589302063,
2.1728360652923584,
2.0748119354248047
],
[
3.9630770683288574,
2.1288440227508545,
6.12416410446167
],
[
4.050555229187012,
6.10811185836792,
2.1231579780578613
],
[
4.209659099578857,
5.901638984680176,
5.957841873168945
],
[
1.9984890222549438,
0.045239001512527466,
1.985780954360962
],
[
2.089503049850464,
0.14909599721431732,
6.118441104888916
],
[
1.9049580097198486,
4.055115222930908,
2.0612449645996094
],
[
2.0191540718078613,
3.925529956817627,
5.945030212402344
],
[
6.004830837249756,
0.08303699642419815,
1.916923999786377
],
[
6.036109924316406,
7.829850196838379,
5.976409912109375
],
[
5.788951873779297,
4.056265830993652,
2.1836230754852295
],
[
5.859979152679443,
4.122430801391602,
5.942101955413818
],
[
2.0638420581817627,
1.9820770025253296,
0.11052499711513519
],
[
2.17529296875,
2.06712007522583,
4.010188102722168
],
[
2.154031991958618,
6.0165910720825195,
0.05627899989485741
],
[
2.1116549968719482,
6.026949882507324,
3.9571330547332764
],
[
6.205452919006348,
1.9091960191726685,
0.050776999443769455
],
[
5.9279937744140625,
2.0403389930725098,
4.035576820373535
],
[
5.937603950500488,
5.841220855712891,
0.017090000212192535
],
[
5.8934102058410645,
6.062860012054443,
3.8736839294433594
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
630566422002498317986174146328969754681973063631241974576772917879910752642436760800389151167166955029391148552619723685502760185963775027703843787712348
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.7798789739608765,
0.24810217320919037,
0.3375577926635742
],
[
-0.7914207577705383,
0.8799458146095276,
0.6366066336631775
],
[
-1.1544886827468872,
-0.8882333636283875,
0.9177261590957642
],
[
0.5037354826927185,
-0.6841596961021423,
0.3956604599952698
],
[
1.7042372226715088,
-2.1182992458343506,
1.081346035003662
],
[
-0.5128473043441772,
1.354079246520996,
-0.8392497897148132
],
[
-1.166269302368164,
-0.35233333706855774,
0.016401100903749466
],
[
0.17829890549182892,
1.5862456560134888,
-1.4454983472824097
],
[
-1.5020967721939087,
-0.05036183074116707,
0.3380095064640045
],
[
1.055101990699768,
-0.19516384601593018,
-2.1404852867126465
],
[
2.9412992000579834,
-2.804558038711548,
1.6299201250076294
],
[
0.9317907691001892,
-1.0249472856521606,
-0.2697684168815613
],
[
0.7743046283721924,
-0.1427042931318283,
-1.4111782312393188
],
[
-1.2287297248840332,
-0.7480759024620056,
-1.3408620357513428
],
[
-2.9060120582580566,
1.815148115158081,
0.2806940972805023
],
[
0.4812731444835663,
0.3155297338962555,
-0.7934609651565552
],
[
-0.30884799361228943,
-0.9387863278388977,
-1.3316800594329834
],
[
1.0328288078308105,
-0.14042280614376068,
-0.6425787210464478
],
[
0.047196291387081146,
1.321559190750122,
0.5241567492485046
],
[
-0.07070360332727432,
0.6121177077293396,
0.6353065967559814
],
[
-1.8055692911148071,
2.6122987270355225,
0.09213797003030777
],
[
2.1983423233032227,
-0.7179520130157471,
-1.0558148622512817
],
[
2.138399600982666,
-2.038875102996826,
-0.35209739208221436
],
[
-0.8473478555679321,
0.7458932399749756,
0.5513772368431091
],
[
-1.439253807067871,
1.0226632356643677,
0.22641487419605255
],
[
-0.6207610964775085,
-0.7144838571548462,
-0.03857453167438507
],
[
-0.04697547107934952,
-0.6776978969573975,
0.8545133471488953
],
[
-0.21824851632118225,
1.059936761856079,
0.015335739590227604
],
[
0.3388669192790985,
-0.16978779435157776,
0.03438255935907364
],
[
1.1157468557357788,
0.8464280962944031,
1.828020691871643
],
[
0.9584164023399353,
-0.01333324983716011,
1.2654621601104736
]
] | null |
[
[
-0.3787420094013214,
-4.718593120574951,
-1.4907130002975464
],
[
-4.718593120574951,
3.339988946914673,
0.29934999346733093
],
[
-1.4907130002975464,
0.29934999346733093,
0.0522800013422966
]
] | true | null | null | -375.983795 | null | 1.801335 | 4.378747 |
{"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
| 2024-08-16T15:29:19 |
13154049369022930697481480597102028371748238517224193661037920814057206454847862223746143895804977096191219303711064638693011757252656555779485122752237713
|
PO_1315404936902293069748148
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T875_3_mp-8642_vacancies_Vac_0_3"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10841070960707507941213344261311687104847562498973099323652179467704664488508100748119307843019128205949535269001622509853753196334603009866698787479202078
|
CO_1084107096070750794121334
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.826389789581299,
0,
0
],
[
0,
8.170990943908691,
0
],
[
0,
2.248897075653076,
7.496322154998779
]
] |
[
[
0.0397460013628006,
2.3748929500579834,
1.5032390356063843
],
[
7.674743175506592,
3.533277988433838,
5.551313877105713
],
[
7.482845783233643,
8.327187538146973,
6.835970878601074
],
[
0.25331300497055054,
7.235529899597168,
3.299791097640991
],
[
3.864978075027466,
2.4950690269470215,
1.4988069534301758
],
[
3.852329969406128,
3.6213181018829346,
5.13700008392334
],
[
4.223773002624512,
8.128643035888672,
7.429783821105957
],
[
3.871746063232422,
7.187530994415283,
3.0203700065612793
],
[
0.13785099983215332,
8.25027084350586,
0.5016679763793945
],
[
7.5695881843566895,
9.381193161010742,
4.368801116943359
],
[
7.778814792633057,
6.03364896774292,
6.024136066436768
],
[
0.09044100344181061,
4.796061992645264,
2.633371114730835
],
[
3.701533079147339,
0.18397599458694458,
0.39479899406433105
],
[
3.9730029106140137,
9.392683029174805,
4.117510795593262
],
[
3.9538159370422363,
5.874172210693359,
6.265124797821045
],
[
3.8869810104370117,
4.8845648765563965,
2.3892769813537598
],
[
1.9455640316009521,
4.257587909698486,
6.848361015319824
],
[
1.7966660261154175,
3.0454471111297607,
3.665735960006714
],
[
2.1566410064697266,
7.506988048553467,
5.652772903442383
],
[
2.0204310417175293,
6.669043064117432,
1.3392430543899536
],
[
5.659787178039551,
4.242556095123291,
7.287181854248047
],
[
5.737417221069336,
2.9837920665740967,
3.731039047241211
],
[
5.678515911102295,
7.7497382164001465,
5.016345977783203
],
[
6.166715145111084,
6.533082008361816,
1.7158310413360596
],
[
1.860111951828003,
0.9512680172920227,
2.295290946960449
],
[
1.8140759468078613,
1.821308970451355,
5.92373514175415
],
[
2.0954630374908447,
4.229736804962158,
0.7630389928817749
],
[
2.161489963531494,
5.59528112411499,
4.196751117706299
],
[
6.074484825134277,
0.73430997133255,
2.2308990955352783
],
[
5.65172815322876,
10.009997367858887,
6.34912109375
],
[
6.122806072235107,
4.158661842346191,
0.7462149858474731
],
[
5.924837112426758,
5.428929805755615,
4.207160949707031
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7815281662542144952084581405587579514349159775580680209553908351954217737213113900894622073753942627085074408405339820552032309003149151791862317413232938
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.4288572072982788,
3.1619420051574707,
0.5356352925300598
],
[
-0.4108971953392029,
0.7020714282989502,
-1.1047531366348267
],
[
1.7310866117477417,
-0.3537043631076813,
1.0526983737945557
],
[
0.2656293511390686,
-0.18192197382450104,
0.4457398056983948
],
[
0.4984933137893677,
-0.38200896978378296,
1.4734373092651367
],
[
-0.6656299233436584,
0.10304146260023117,
0.505803108215332
],
[
-0.4503181576728821,
-0.20102573931217194,
-0.4949004054069519
],
[
0.6042916178703308,
2.18654727935791,
-0.08865649253129959
],
[
-0.20020970702171326,
0.0008641399908810854,
-0.7278181314468384
],
[
1.176110863685608,
0.7990235686302185,
-0.09052672237157822
],
[
-0.006181430071592331,
-0.9830602407455444,
-0.02115613967180252
],
[
0.4065829813480377,
-1.5959745645523071,
0.26272621750831604
],
[
-0.20565740764141083,
0.722737193107605,
-0.1623547226190567
],
[
-1.945748209953308,
0.780160665512085,
0.4067818224430084
],
[
1.1009979248046875,
0.1398259848356247,
0.7491598725318909
],
[
1.9305189847946167,
-2.953843116760254,
0.654665470123291
],
[
-0.2184937447309494,
0.5494967103004456,
1.6613339185714722
],
[
0.1438751369714737,
0.006488849874585867,
-0.30968257784843445
],
[
-1.3105292320251465,
1.6851600408554077,
0.7157631516456604
],
[
-1.5283217430114746,
-1.3903048038482666,
-0.5653422474861145
],
[
1.7352477312088013,
-1.3678561449050903,
-0.9566578269004822
],
[
1.4273966550827026,
-0.7215209603309631,
-2.632356882095337
],
[
-0.5360236763954163,
-0.05406773090362549,
-0.11008770018815994
],
[
-1.703257441520691,
-0.48232680559158325,
0.2239437699317932
],
[
1.4770036935806274,
-0.579277515411377,
0.30357399582862854
],
[
1.2125550508499146,
-0.6469632387161255,
1.0811764001846313
],
[
-1.7928096055984497,
-0.5153434872627258,
-1.228054165840149
],
[
-0.6577845215797424,
-1.4249602556228638,
-0.7988952398300171
],
[
-2.515026569366455,
1.6529045104980469,
-0.05396008864045143
],
[
0.6694557070732117,
0.7345021367073059,
-1.321060299873352
],
[
-0.03571423888206482,
0.5692066550254822,
0.38620492815971375
],
[
0.23230130970478058,
0.04041238874197006,
0.2076745480298996
]
] | null |
[
[
42.430511474609375,
-5.863770008087158,
7.574189186096191
],
[
-5.863770008087158,
129.17706298828125,
55.615928649902344
],
[
7.574189186096191,
55.615928649902344,
1.843040943145752
]
] | true | null | null | -380.318054 | null | 1.644847 | 3.588966 |
{"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
| 2024-08-16T15:10:09 |
5176817776035112425934474078962019203173617070422251392804407280963252995885102321583723368776162185728393559852472673912491319706291067251775777563318210
|
PO_5176817776035112425934474
|
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
|
MD_4820518588507787498309475
| null |
[
"Re_iter1_3_mp-8642_elastic_B222_dist03_8_875_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10860833006635580998392141108813132731753483349800933189771419428496219663415416720107405220797833465956846360603611118972615539650531282028546084450569772
|
CO_1086083300663558099839214
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
0.00006299999949987978,
1.6194829940795898,
2.250905990600586
],
[
0.009889000095427036,
4.809726238250732,
0.0008440000237897038
],
[
2.769186019897461,
1.617941975593567,
2.2573440074920654
],
[
-1.392096996307373,
2.414783000946045,
0.005255000200122595
],
[
-1.3808599710464478,
4.004220008850098,
2.2534360885620117
],
[
1.3979820013046265,
2.4167230129241943,
8.996219635009766
],
[
1.3870580196380615,
4.013763904571533,
2.2572600841522217
],
[
2.768238067626953,
4.808692932128906,
4.505265235900879
],
[
-0.009101999923586845,
1.6101529598236084,
6.74361515045166
],
[
-0.007511999923735857,
4.794349193572998,
4.502005100250244
],
[
2.7773799896240234,
1.6008150577545166,
6.754991054534912
],
[
-1.3812589645385742,
2.413623094558716,
4.499648094177246
],
[
-1.378998041152954,
4.002176761627197,
6.7388200759887695
],
[
1.3958779573440552,
2.4043519496917725,
4.500257968902588
],
[
1.3914270401000977,
4.004125118255615,
6.742860794067383
],
[
-0.007699000183492899,
0.016409000381827354,
1.0320600271224976
],
[
2.780426025390625,
4.809741973876953,
7.959211826324463
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11487444131092077260776182102641870130154618581718703369461315469806098726655295377290580335791678767220864844820826423706128988896367512290530683667875567
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.07316984236240387,
11.2796049118042,
9.121326446533203
],
[
-0.1817546784877777,
0.34482043981552124,
0.05241087079048157
],
[
0.11784645169973373,
-0.16662758588790894,
0.8454179167747498
],
[
-0.1682986170053482,
-0.1492040902376175,
-0.029111260548233986
],
[
9.174038887023926,
-5.309707164764404,
8.421880722045898
],
[
0.11528211086988449,
-0.25941798090934753,
0.045326460152864456
],
[
-9.611714363098145,
-5.665253162384033,
8.853323936462402
],
[
0.11998139321804047,
0.12050724029541016,
-0.13489043712615967
],
[
0.054614800959825516,
11.209150314331055,
-8.818445205688477
],
[
0.08296945691108704,
1.1805859804153442,
-0.056053951382637024
],
[
0.02305586077272892,
-0.019660480320453644,
-0.9996567964553833
],
[
-0.9036011099815369,
-0.6635804176330566,
-0.022840900346636772
],
[
9.594771385192871,
-5.507871150970459,
-8.67075252532959
],
[
0.7133445143699646,
-0.5371742248535156,
0.05768492817878723
],
[
-9.994068145751953,
-5.74761438369751,
-9.058768272399902
],
[
0.3293564021587372,
-0.14425858855247498,
-13.452937126159668
],
[
0.4610949456691742,
0.03572642058134079,
13.84614372253418
]
] | null |
[
[
68.42367553710938,
0.27458301186561584,
-0.12100899964570999
],
[
0.27458301186561584,
69.60060119628906,
0.6741799712181091
],
[
-0.12100899964570999,
0.6741799712181091,
109.7248306274414
]
] | true | null | null | -188.49791 | null | 6.986777 | 14.66212 |
{"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
| 2024-08-16T14:30:49 |
13091129460444565498263195269607058784583082893295157038153356299204563637306241126126168527139467650202902738060550051349218854173890162529026434168237137
|
PO_1309112946044456549826319
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_db_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10883534155529596775409476184044571169157948006250793672697693061850610027054335444946768051992695535949430138015097347025560650066764501199437983010279424
|
CO_1088353415552959677540947
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
7.143413066864014,
0,
0
],
[
0,
7.143413066864014,
0
],
[
0,
0,
7.143413066864014
]
] |
[
[
0.22277499735355377,
0.24433499574661255,
0.24486400187015533
],
[
0.25453799962997437,
0.15438300371170044,
3.96053409576416
],
[
0.14289100468158722,
4.003542900085449,
0.21092699468135834
],
[
0.12075500190258026,
4.016190052032471,
4.015055179595947
],
[
3.995382070541382,
0.16351500153541565,
0.15730799734592438
],
[
3.9589478969573975,
0.18590199947357178,
3.9623429775238037
],
[
3.946254014968872,
4.005128860473633,
0.10639899969100952
],
[
3.9417829513549805,
3.9736740589141846,
4.012153148651123
],
[
0.07197599858045578,
1.990844964981079,
2.0327699184417725
],
[
0.17225299775600433,
1.9406659603118896,
5.838645935058594
],
[
0.19298399984836578,
5.809820175170898,
2.04459810256958
],
[
0.275734007358551,
5.767877101898193,
5.762423992156982
],
[
3.9918289184570312,
1.9968669414520264,
2.0255448818206787
],
[
3.99995493888855,
1.9901059865951538,
5.8778581619262695
],
[
3.984334945678711,
5.812942028045654,
2.026987075805664
],
[
3.973189115524292,
5.8540239334106445,
5.834133148193359
],
[
2.034271001815796,
0.0809909999370575,
1.9705289602279663
],
[
2.0097599029541016,
0.12472999840974808,
5.840182781219482
],
[
1.938459038734436,
3.973402976989746,
1.9972330331802368
],
[
2.0439560413360596,
3.8999741077423096,
5.938414096832275
],
[
5.753293037414551,
0.1285579949617386,
2.0524699687957764
],
[
5.783923149108887,
0.2592700123786926,
5.760490894317627
],
[
5.856543064117432,
3.9257330894470215,
2.0346109867095947
],
[
5.7776288986206055,
3.9729549884796143,
5.807868003845215
],
[
1.9808820486068726,
2.0902130603790283,
0.05861800163984299
],
[
2.0206398963928223,
2.0526719093322754,
3.8821558952331543
],
[
2.0362820625305176,
5.820189952850342,
0.2121870070695877
],
[
2.0638740062713623,
5.846373081207275,
3.9518089294433594
],
[
5.800053119659424,
2.0589540004730225,
0.21565499901771545
],
[
5.856019973754883,
2.0420279502868652,
4.009955883026123
],
[
5.786141872406006,
5.769259929656982,
0.20596599578857422
],
[
5.835966110229492,
5.853785037994385,
3.9392991065979004
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3427149247581126954619875926790620248432256663339514609974977325746485382152945851770607086635978331620344524067507220687449217385668770018150905261982614
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.852160930633545,
5.395366191864014,
8.090719223022461
],
[
7.654027938842773,
11.176101684570312,
-3.1887433528900146
],
[
9.111749649047852,
-4.904087066650391,
7.104495525360107
],
[
7.846214771270752,
-4.759801387786865,
-3.9533560276031494
],
[
-4.312222480773926,
10.724275588989258,
12.168716430664062
],
[
-2.918722152709961,
6.588406562805176,
-2.7679531574249268
],
[
-1.8376563787460327,
-3.9238369464874268,
8.787009239196777
],
[
-2.4278225898742676,
-2.846712589263916,
-3.105342149734497
],
[
8.820454597473145,
2.826388359069824,
3.919079542160034
],
[
8.98458194732666,
7.9444990158081055,
-10.966829299926758
],
[
7.773162841796875,
-9.013607025146484,
2.230785846710205
],
[
3.970531702041626,
-7.483778953552246,
-6.34714412689209
],
[
-3.7111263275146484,
3.157430410385132,
2.83198881149292
],
[
-4.228322505950928,
4.2172651290893555,
-7.680037975311279
],
[
-3.7379884719848633,
-8.016145706176758,
2.9426441192626953
],
[
-2.994236707687378,
-10.852679252624512,
-12.205437660217285
],
[
4.008686542510986,
9.831110954284668,
5.518061637878418
],
[
4.955603122711182,
12.292963981628418,
-10.710296630859375
],
[
3.591599225997925,
-3.6470422744750977,
3.3712961673736572
],
[
1.6058526039123535,
0.58449786901474,
-10.310813903808594
],
[
-7.271058082580566,
10.34302043914795,
2.08903169631958
],
[
-6.530479907989502,
3.8073830604553223,
-7.637970924377441
],
[
-7.581985950469971,
-1.2223364114761353,
4.0696330070495605
],
[
-7.144100666046143,
-3.671851873397827,
-9.083959579467773
],
[
4.618343353271484,
-0.8654820322990417,
10.568714141845703
],
[
2.559321880340576,
2.747938394546509,
-1.8418220281600952
],
[
3.055429697036743,
-11.38631534576416,
8.48922061920166
],
[
3.1490063667297363,
-7.885671615600586,
-3.016817092895508
],
[
-8.754899024963379,
2.576728105545044,
7.836189270019531
],
[
-6.530760765075684,
2.410522699356079,
-3.840662956237793
],
[
-6.803630352020264,
-6.3194050788879395,
7.382976531982422
],
[
-10.771953582763672,
-9.825248718261719,
-0.7431109547615051
]
] | null |
[
[
511.8101806640625,
3.9864261150360107,
3.0973169803619385
],
[
3.9864261150360107,
512.4346313476562,
-4.588517189025879
],
[
3.0973169803619385,
-4.588517189025879,
507.5666198730469
]
] | true | null | null | -306.852661 | null | 11.030017 | 17.040699 |
{"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
| 2024-08-16T14:38:39 |
11253766173908573154989793595359775940734506931959918438197147663330920700459598216617943943449425631712245881670365756014868370447682074229889695078208287
|
PO_1125376617390857315498979
|
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
|
MD_5276451162749980934843793
| null |
[
"Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_9_4"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10889664361796457599930354928572544918614706173808238599152420448628188543508386392991959654097660182794186575715551411891697026074568353063058829397206886
|
CO_1088966436179645759993035
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.620590925216675,
1.8134690523147583,
2.046957015991211
],
[
2.8508141040802,
4.524041175842285,
0.4652070105075836
],
[
0.09171900153160095,
1.9072389602661133,
2.0753090381622314
],
[
1.2872600555419922,
2.4078080654144287,
8.929533958435059
],
[
1.653494954109192,
4.1048150062561035,
2.741969108581543
],
[
4.019193172454834,
2.2984120845794678,
0.13913600146770477
],
[
-1.2494380474090576,
4.294652938842773,
2.7211899757385254
],
[
2.902451992034912,
0.10660699754953384,
4.649754047393799
],
[
2.851238965988159,
1.9210619926452637,
6.733458995819092
],
[
0.10323599725961685,
0.195374995470047,
4.8606672286987305
],
[
-0.0796080008149147,
1.5968769788742065,
7.213440895080566
],
[
1.5646229982376099,
2.5589210987091064,
4.691985130310059
],
[
1.4141260385513306,
4.1170501708984375,
6.970706939697266
],
[
4.180401802062988,
1.979233980178833,
3.9358279705047607
],
[
-0.9949300289154053,
3.255815029144287,
5.71971321105957
],
[
0.1435679942369461,
4.720967769622803,
0.5887529850006104
],
[
-1.1787400245666504,
4.683626174926758,
7.566389083862305
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8686085890641209606631044535453022386165841336075726060330436692848042594881926865769011749158478781351198147783715023368223183826066621094386156054420518
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.29129230976104736,
0.6548760533332825,
3.783600091934204
],
[
-1.6941715478897095,
1.4340955018997192,
-0.14588667452335358
],
[
0.25015076994895935,
-0.512706458568573,
0.765968382358551
],
[
2.0007076263427734,
0.3901439309120178,
0.6321656703948975
],
[
-1.547731876373291,
1.6846550703048706,
-0.542046844959259
],
[
2.392137289047241,
0.6014537215232849,
-1.1781660318374634
],
[
-0.770413339138031,
-0.633569598197937,
-1.3615024089813232
],
[
1.0523611307144165,
2.9414420127868652,
0.443379282951355
],
[
-1.023856520652771,
-2.4895071983337402,
1.6754498481750488
],
[
0.6644782423973083,
0.43176016211509705,
-0.1372668296098709
],
[
-0.45443233847618103,
-1.0632774829864502,
-2.2812893390655518
],
[
-1.3946210145950317,
-1.038673758506775,
0.523507297039032
],
[
-0.10500185191631317,
1.0583349466323853,
0.021404920145869255
],
[
-0.16125482320785522,
-0.8226847052574158,
-1.218501329421997
],
[
-0.3129931688308716,
-0.021036390215158463,
0.8345187902450562
],
[
0.7038920521736145,
-1.7025383710861206,
-1.4561383724212646
],
[
0.10917968302965164,
-0.9127915501594543,
-0.3592301607131958
]
] | null |
[
[
63.541481018066406,
3.3413000106811523,
-4.406199932098389
],
[
3.3413000106811523,
59.42165756225586,
1.823259949684143
],
[
-4.406199932098389,
1.823259949684143,
88.63003540039062
]
] | true | null | null | -197.500671 | null | 2.012373 | 3.850889 |
{"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
| 2024-08-16T14:52:21 |
13335049916463454276362920787167343257399116691576232386398105814409271690896355671362509988777579886193586221379354315618284550243297000489087463863127323
|
PO_1333504991646345427636292
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_dbP2_875_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10896538874099645009752518556083712273320807469387316909635488215497598050137654207011545627684797575502137737036906029786885330924512737612794517560892819
|
CO_1089653887409964500975251
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
3.620405912399292,
-4.823637962341309,
0
],
[
3.620405912399292,
4.823637962341309,
0
],
[
0,
0,
17.930734634399414
]
] |
[
[
3.64849591255188,
-4.7326531410217285,
4.534564018249512
],
[
0.056400999426841736,
0.05746399983763695,
13.49388599395752
],
[
4.263778209686279,
-2.3835999965667725,
4.564272880554199
],
[
4.2534661293029785,
-2.390887975692749,
13.527732849121094
],
[
4.18548583984375,
2.445396900177002,
4.560884952545166
],
[
4.17808198928833,
2.4804060459136963,
13.523202896118164
],
[
2.7958459854125977,
0.08003599941730499,
4.513416767120361
],
[
2.8261470794677734,
0.011378999799489975,
13.468432426452637
],
[
1.3965070247650146,
-0.7450680136680603,
6.754124164581299
],
[
1.4356720447540283,
-0.7633579969406128,
15.746849060058594
],
[
2.839674949645996,
1.674949049949646,
6.8055219650268555
],
[
2.839440107345581,
1.6731640100479126,
15.754014015197754
],
[
2.870598077774048,
-3.163778066635132,
6.759950160980225
],
[
2.8040170669555664,
-3.2126340866088867,
15.771783828735352
],
[
4.2337799072265625,
-0.7084289789199829,
6.77324914932251
],
[
4.225742816925049,
-0.7259470224380493,
15.769048690795898
],
[
0.025366000831127167,
0.007814999669790268,
0.09978500008583069
],
[
0.08644399791955948,
0.037137001752853394,
8.978963851928711
],
[
4.251670837402344,
-2.3902950286865234,
0.0037169998977333307
],
[
4.187456130981445,
-2.3335158824920654,
8.973820686340332
],
[
4.276523113250732,
2.4593470096588135,
0.07081999629735947
],
[
4.193840980529785,
2.5008790493011475,
9.007332801818848
],
[
2.8816869258880615,
0.08195099979639053,
0.07712700217962265
],
[
2.8496909141540527,
0.09374299645423889,
8.97036361694336
],
[
1.3983880281448364,
0.874783992767334,
2.31809401512146
],
[
1.4877979755401611,
0.8994349837303162,
11.264440536499023
],
[
2.828047037124634,
3.2242300510406494,
2.3160040378570557
],
[
2.8776190280914307,
3.274158000946045,
11.287283897399902
],
[
2.813429117202759,
-1.5577319860458374,
2.2945499420166016
],
[
2.876862049102783,
-1.593183994293213,
11.212393760681152
],
[
4.208061218261719,
0.8418629765510559,
2.315361976623535
],
[
4.276153087615967,
0.8622909784317017,
11.223628997802734
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5630929918513398860499483929016568784467190638021548227372156862200555648715698906791347864060838795274856130445314573197186293904872961091686882593871617
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.9548373222351074,
-0.5349783897399902,
0.08152999728918076
],
[
-0.9529513716697693,
0.14614322781562805,
0.001778670004568994
],
[
0.699986457824707,
1.605255126953125,
0.23854529857635498
],
[
0.606724739074707,
1.411002278327942,
0.30303046107292175
],
[
0.34689101576805115,
-1.0330592393875122,
-0.4035281836986542
],
[
0.5801222920417786,
-1.6058543920516968,
-0.2975575923919678
],
[
-0.3952450156211853,
-0.18019862473011017,
0.12196916341781616
],
[
-0.4889831840991974,
0.03345505893230438,
-0.011056910268962383
],
[
0.08335570245981216,
-0.30889803171157837,
-0.041543591767549515
],
[
0.10856054723262787,
-0.2949134409427643,
0.013443260453641415
],
[
0.710428774356842,
0.8505260348320007,
-0.3203127682209015
],
[
0.8263416886329651,
0.6557658314704895,
-0.12071283906698227
],
[
0.22062399983406067,
0.17510342597961426,
0.10750287026166916
],
[
0.44265398383140564,
0.3697081208229065,
0.007580359932035208
],
[
-0.9357495903968811,
-0.060378849506378174,
-0.1289832442998886
],
[
-0.851295530796051,
-0.12601326406002045,
0.08176205307245255
],
[
-0.843662679195404,
0.10455773770809174,
0.014375650323927402
],
[
-0.9291994571685791,
0.5426791310310364,
0.2619825303554535
],
[
0.3950559198856354,
1.0544490814208984,
-0.43998122215270996
],
[
0.6800947785377502,
1.1659237146377563,
-0.24674764275550842
],
[
0.7235904932022095,
-1.2371159791946411,
0.11240795999765396
],
[
0.9838123917579651,
-1.7031179666519165,
0.37668099999427795
],
[
-0.8346132040023804,
-0.0800924226641655,
0.020287450402975082
],
[
-0.7486721277236938,
-0.1167030781507492,
0.4928855001926422
],
[
0.10339859127998352,
0.24729791283607483,
-0.37640804052352905
],
[
-0.0026399800553917885,
0.32313644886016846,
-0.22067789733409882
],
[
0.3284933269023895,
-0.03744504973292351,
-0.02056181989610195
],
[
0.026464760303497314,
-0.09888143092393875,
-0.11160247772932053
],
[
0.9952406287193298,
-0.8328685760498047,
0.07945916801691055
],
[
0.807330310344696,
-0.5455994606018066,
0.19737523794174194
],
[
-0.711441159248352,
0.1612481027841568,
-0.0032965599093586206
],
[
-1.0203739404678345,
-0.05012955889105797,
0.23050770163536072
]
] | null |
[
[
-143.5621337890625,
0.25639399886131287,
-0.8285149931907654
],
[
0.25639399886131287,
-93.35255432128906,
-0.8520659804344177
],
[
-0.8285149931907654,
-0.8520659804344177,
-110.46815490722656
]
] | true | null | null | -362.624603 | null | 0.934434 | 2.002595 |
{"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
| 2024-08-16T15:24:04 |
10497749730262152781555137921593792825333318088975876423899881987587163186725281249143861285599673847671009429241483834894848239331834545981420731487536666
|
PO_1049774973026215278155513
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_0_9"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10936160241730976533429714385107483054134170977263402233160641564455830301009840297812712107362612234355497538141322029025138783841058029910303120860812057
|
CO_1093616024173097653342971
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
5.154942035675049,
0
],
[
-1.546483039855957,
0,
5.154942035675049
]
] |
[
[
1.6943399906158447,
2.635878086090088,
5.1243181228637695
],
[
2.3544158935546875,
0.17429900169372559,
3.856623888015747
],
[
3.618177890777588,
0.019756000488996506,
1.311521053314209
],
[
3.0248560905456543,
2.9474830627441406,
2.49995493888855
],
[
0.9845860004425049,
1.1892470121383667,
1.4030729532241821
],
[
-0.2395080029964447,
1.1467560529708862,
3.8316800594329834
],
[
0.4304549992084503,
3.776024103164673,
2.59053897857666
],
[
0.5045340061187744,
3.575378894805908,
0.002053000032901764
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8993189648467277517733284466813919337399381472085811424600678064589658565911450757325580491555143028481469830817468188968418584818545325231773470342767650
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.10513553768396378,
-0.31444403529167175,
-0.7636346817016602
],
[
-0.42563897371292114,
-0.06685026735067368,
-0.3276263177394867
],
[
-0.18877679109573364,
1.0190006494522095,
-0.029623759910464287
],
[
-0.40333089232444763,
-1.8134223222732544,
0.687419056892395
],
[
-0.015377829782664776,
0.1199202612042427,
-0.5068748593330383
],
[
-0.45257043838500977,
0.1388479322195053,
-0.0424904003739357
],
[
0.9407202005386353,
0.11237963289022446,
1.2023870944976807
],
[
0.6501181721687317,
0.8045478463172913,
-0.21952717006206512
]
] | null |
[
[
-19.378917694091797,
1.4883350133895874,
-4.711437225341797
],
[
1.4883350133895874,
-24.319683074951172,
1.7058210372924805
],
[
-4.711437225341797,
1.7058210372924805,
-20.2230167388916
]
] | true | null | null | -95.040985 | null | 0.996998 | 1.980839 |
{"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
| 2024-08-16T15:08:17 |
7212941101990329660660306381581791854254148874473490881436577401691422845032876998449197561811613331103801328294562102512055346694933852251329365505006374
|
PO_7212941101990329660660306
|
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
|
MD_8097482567437995173613322
| null |
[
"Re_iter2_sc_elastic_B222_dist03_11_875_8"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10941866935251890058603918349754727275954787670569474457256433581758019966197712022375521882622023574578664695460361358356266956251039000514173573977789204
|
CO_1094186693525189005860391
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-6.261995792388916,
0
],
[
2.5307559967041016,
6.261995792388916,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.5040589570999146,
-0.6435179710388184,
3.297471046447754
],
[
1.7158950567245483,
-0.6641200184822083,
7.915009021759033
],
[
2.9613399505615234,
1.777609944343567,
3.3549320697784424
],
[
2.8393070697784424,
2.0135490894317627,
7.799140930175781
],
[
2.616344928741455,
-3.328479051589966,
3.363517999649048
],
[
3.082681894302368,
-3.3747050762176514,
8.18852424621582
],
[
4.149637222290039,
-0.7779279947280884,
3.3852429389953613
],
[
4.326876163482666,
-0.6370800137519836,
7.997819900512695
],
[
1.499390959739685,
0.7630519866943359,
1.086812973022461
],
[
1.5478370189666748,
0.897022008895874,
5.5692458152771
],
[
2.4978508949279785,
3.341649055480957,
1.1496939659118652
],
[
2.6808390617370605,
3.537822961807251,
5.819156169891357
],
[
2.874932050704956,
-1.7972290515899658,
1.2833420038223267
],
[
2.7623178958892822,
-1.9274859428405762,
5.912020206451416
],
[
4.169236183166504,
1.013774037361145,
1.1088390350341797
],
[
4.160782814025879,
0.8087210059165955,
5.5902018547058105
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7961068498268821126774581480483774903220570802290952890724025648793971439086728779203812012155155136607941191703189316374250753004645986586523301011220364
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.0334882736206055,
-0.8969370126724243,
1.1248830556869507
],
[
-1.3730666637420654,
-0.11725594103336334,
-0.46778666973114014
],
[
-1.495985984802246,
-0.10620895028114319,
0.2584403157234192
],
[
1.4017491340637207,
-1.776734709739685,
0.03675049915909767
],
[
0.9425637125968933,
0.4866258502006531,
0.6229671239852905
],
[
-1.4255863428115845,
0.9965578317642212,
-0.9784975647926331
],
[
0.541374921798706,
0.14757035672664642,
0.2375754565000534
],
[
0.4595775902271271,
-0.18288570642471313,
-0.07927285879850388
],
[
0.10609590262174606,
0.5746774077415466,
0.4729174077510834
],
[
-1.0660943984985352,
-0.05012708902359009,
0.1348704844713211
],
[
1.7231590747833252,
-0.41669270396232605,
0.8693981766700745
],
[
0.6770468950271606,
-0.86759352684021,
-0.6961911916732788
],
[
-1.0643359422683716,
1.313506841659546,
-0.7825183868408203
],
[
0.24687352776527405,
1.205993413925171,
-1.1316094398498535
],
[
0.1690492033958435,
-0.2441159188747406,
-0.07181403785943985
],
[
1.1910901069641113,
-0.0664362981915474,
0.4497484862804413
]
] | null |
[
[
-15.665212631225586,
-6.138988971710205,
-0.12748000025749207
],
[
-6.138988971710205,
-49.70575714111328,
2.9672560691833496
],
[
-0.12748000025749207,
2.9672560691833496,
-39.57729721069336
]
] | true | null | null | -185.709854 | null | 1.347992 | 2.263413 |
{"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
| 2024-08-16T15:17:27 |
7129802137890409452946302579752269538899642929370149586239074079108163305418234451070085119130455931403308272636343695908022862686156803689739727960399435
|
PO_7129802137890409452946302
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_elastic_B222_dist03_2_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10953831541796282991885168540128848114829123101181916602337091682550799179889371875702755420914692096033437642469663070955741639390997178465944661901617734
|
CO_1095383154179628299188516
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-6.261995792388916,
0
],
[
2.5307559967041016,
6.261995792388916,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.490509033203125,
-0.6360870003700256,
3.2924671173095703
],
[
1.7063449621200562,
-0.6698290109634399,
7.91766881942749
],
[
2.9759318828582764,
1.7199029922485352,
3.3421790599823
],
[
2.79606294631958,
1.9308819770812988,
7.862115859985352
],
[
2.6488161087036133,
-3.292459011077881,
3.3526411056518555
],
[
3.0424718856811523,
-3.315725088119507,
8.133283615112305
],
[
4.16245698928833,
-0.7613130211830139,
3.391089916229248
],
[
4.291750907897949,
-0.6613209843635559,
7.998910903930664
],
[
1.5189720392227173,
0.7737780213356018,
1.080955982208252
],
[
1.505005955696106,
0.8994539976119995,
5.616917133331299
],
[
2.5694708824157715,
3.2689781188964844,
1.1437779664993286
],
[
2.700958013534546,
3.4740049839019775,
5.7711710929870605
],
[
2.8780059814453125,
-1.7217379808425903,
1.3006659746170044
],
[
2.74507999420166,
-1.8409759998321533,
5.891204833984375
],
[
4.157750129699707,
1.0050469636917114,
1.1332110166549683
],
[
4.199738025665283,
0.8300549983978271,
5.59270715713501
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6317974051327829274890458708334458952959298353274394529825443191346420852746259212553430146296555342660143517255698942968440946535554777336025849271996751
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.7245009541511536,
-0.9406478404998779,
1.2691816091537476
],
[
-1.71785569190979,
-0.1913953274488449,
-0.412265419960022
],
[
-1.4273076057434082,
0.5264544486999512,
0.6813899874687195
],
[
1.4488229751586914,
-0.8772164583206177,
-0.6010018587112427
],
[
0.7114638686180115,
0.23482027649879456,
0.59854656457901
],
[
-0.9921614527702332,
0.6481620073318481,
-0.6495678424835205
],
[
0.4015049338340759,
-0.13857078552246094,
0.39165887236595154
],
[
0.7346621155738831,
-0.08982840925455093,
-0.15990667045116425
],
[
-0.6017773151397705,
0.36181721091270447,
0.45331040024757385
],
[
0.06230185925960541,
-0.053415291011333466,
-0.2083188146352768
],
[
0.664586067199707,
0.8516750335693359,
0.67473304271698
],
[
0.3036004304885864,
-0.41741079092025757,
-0.1518012434244156
],
[
-0.22275972366333008,
0.3491320013999939,
-1.1116623878479004
],
[
0.5445310473442078,
0.4112672209739685,
-1.3393241167068481
],
[
0.7540757060050964,
-0.5571786761283875,
-0.05681886896491051
],
[
0.06092943996191025,
-0.11773133277893066,
0.6218785643577576
]
] | null |
[
[
-19.472759246826172,
-4.522709846496582,
-0.4094200134277344
],
[
-4.522709846496582,
-45.988712310791016,
2.711843967437744
],
[
-0.4094200134277344,
2.711843967437744,
-40.978424072265625
]
] | true | null | null | -186.188156 | null | 1.110025 | 1.797164 |
{"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
| 2024-08-16T15:16:39 |
2654228907860212276477783846122984127099739565049945969397402659277091495117218097771008512379882629903879004932903728122157307084882738829835393411300556
|
PO_2654228907860212276477783
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_elastic_B222_dist03_2_27"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10956239039054245777522409628073953613503524962314377205895434400517826232297665645615375729135561792336579400712119854972137923025465379887037332781329664
|
CO_1095623903905424577752240
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
5.154942035675049,
0
],
[
0,
0,
3.608458995819092
]
] |
[
[
0.5980579853057861,
2.0565950870513916,
1.5328049659729004
],
[
2.1629021167755127,
0.39015498757362366,
0.05282599851489067
],
[
0.5534740090370178,
4.734844207763672,
1.755784034729004
],
[
1.7841399908065796,
3.0447030067443848,
3.3757729530334473
],
[
3.226428985595703,
1.7105330228805542,
1.7634220123291016
],
[
4.7694478034973145,
0.9045439958572388,
3.412770986557007
],
[
3.167701005935669,
4.380123138427734,
1.6710089445114136
],
[
4.357614994049072,
3.39827299118042,
3.4469199180603027
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11860692925693252790389849555809677516721631188294186116432698262360996091394547380603645688317459930511020649201740028225219155056536465418739956496245512
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5721490383148193,
1.6002429723739624,
2.660414218902588
],
[
-2.5051956176757812,
3.7516961097717285,
-4.624517917633057
],
[
1.1037912368774414,
-4.356700897216797,
-1.7001111507415771
],
[
1.6504749059677124,
0.9701488018035889,
0.6217731833457947
],
[
-1.3935121297836304,
3.9200258255004883,
-1.523629903793335
],
[
-3.0300099849700928,
-3.7803151607513428,
1.5323995351791382
],
[
0.9705504179000854,
-0.8982424736022949,
1.6701761484146118
],
[
1.6316468715667725,
-1.206883430480957,
1.3635308742523193
]
] | null |
[
[
81.13208770751953,
-0.6877269744873047,
3.6590449810028076
],
[
-0.6877269744873047,
84.4054183959961,
-2.2959649562835693
],
[
3.6590449810028076,
-2.2959649562835693,
105.35041809082031
]
] | true | null | null | -86.368172 | null | 3.855718 | 6.460448 |
{"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
| 2024-08-16T15:10:08 |
6809090392239705447219051261924070121774596688242662788451639002768733207574312251687490207234949350436280468187193199823847990644345039186586238594561632
|
PO_6809090392239705447219051
|
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
|
MD_3580205984756795750502668
| null |
[
"Re_iter2_sc_elastic_B222_dist03_5_3500_5"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10961969661899910960054542782529732528078005463824700450273533903084333894567993788879645018800433285301728978175860242938667920284849376432279524802511865
|
CO_1096196966189991096005454
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-6.261995792388916,
0
],
[
2.5307559967041016,
6.261995792388916,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.5173499584197998,
-0.9883289933204651,
3.4610579013824463
],
[
1.5441609621047974,
-0.5802010297775269,
7.99964714050293
],
[
3.1909871101379395,
2.1013970375061035,
3.2470591068267822
],
[
2.460516929626465,
1.6411950588226318,
8.066046714782715
],
[
2.9786438941955566,
-2.8719770908355713,
3.0684239864349365
],
[
2.8184680938720703,
-3.3714311122894287,
7.8017191886901855
],
[
4.228079795837402,
-0.5444700121879578,
3.271177053451538
],
[
4.143915176391602,
-0.8340759873390198,
8.190773963928223
],
[
1.6580400466918945,
0.8675900101661682,
1.5010730028152466
],
[
1.453273057937622,
0.8736940026283264,
5.975442886352539
],
[
2.368752956390381,
3.624506950378418,
1.1711729764938354
],
[
3.371951103210449,
2.9024300575256348,
5.447896957397461
],
[
2.8233859539031982,
-1.6711269617080688,
0.9958680272102356
],
[
2.721100091934204,
-1.9282859563827515,
5.823040962219238
],
[
4.2500901222229,
1.041504979133606,
0.9752449989318848
],
[
3.985351085662842,
0.6487889885902405,
5.761281967163086
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5892102832017250940658450321847137035237559195694904069953398686758179801945435068885858696785902708461581954718420548892034836979454032621414841926153147
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.156409502029419,
1.2849974632263184,
0.5679401159286499
],
[
-2.567032814025879,
-2.9519383907318115,
-0.21006476879119873
],
[
-0.40811172127723694,
-0.7319498658180237,
-1.0179734230041504
],
[
2.6341092586517334,
2.616302013397217,
0.47589045763015747
],
[
1.0231428146362305,
-4.331352233886719,
2.1746814250946045
],
[
-0.757949948310852,
-0.07304316014051437,
1.231270670890808
],
[
0.2468498796224594,
0.9451461434364319,
0.7677451372146606
],
[
1.8773095607757568,
1.1092756986618042,
-2.587346076965332
],
[
-1.5844544172286987,
0.1305450052022934,
0.3203480839729309
],
[
-1.4345437288284302,
-0.049807291477918625,
-2.418895721435547
],
[
4.408267021179199,
-2.4329609870910645,
-0.2007600963115692
],
[
-2.5456736087799072,
2.5617966651916504,
1.8211665153503418
],
[
-4.547900676727295,
1.7060506343841553,
0.23226645588874817
],
[
1.8070175647735596,
2.12622332572937,
-0.6888600587844849
],
[
0.8834534883499146,
0.21164827048778534,
0.1607513427734375
],
[
2.1218831539154053,
-2.1211800575256348,
-0.6284731030464172
]
] | null |
[
[
3.990644931793213,
-3.489989995956421,
1.1514689922332764
],
[
-3.489989995956421,
-15.603214263916016,
-8.649018287658691
],
[
1.1514689922332764,
-8.649018287658691,
-7.776090145111084
]
] | true | null | null | -181.917557 | null | 2.941839 | 5.039089 |
{"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
| 2024-08-16T14:27:23 |
4075955987058741847024695632725447637026351932624481683811135415977727509972063895767416044085735172324158044294620659688116522979239762865820294701928774
|
PO_4075955987058741847024695
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_2_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10967586950332288379280622547444426898516065018513751831700084416711328766980502680062813972155036962133653288783354400944165872732262150907974518047752333
|
CO_1096758695033228837928062
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-3.629225015640259,
0
],
[
2.5342841148376465,
5.149796009063721,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
0.21471799910068512,
-0.1722780019044876,
4.480029106140137
],
[
0.1593949943780899,
-0.22139999270439148,
13.450098991394043
],
[
1.714074969291687,
1.4521119594573975,
4.580635070800781
],
[
1.7143019437789917,
1.3850899934768677,
13.512381553649902
],
[
4.0331830978393555,
2.726526975631714,
4.5346221923828125
],
[
4.040134906768799,
2.741184949874878,
13.461742401123047
],
[
2.974440097808838,
-0.05774100124835968,
4.546085834503174
],
[
2.9774820804595947,
-0.0997060015797615,
13.494937896728516
],
[
1.5491130352020264,
-0.8487439751625061,
6.823013782501221
],
[
1.468938946723938,
-0.8638250231742859,
15.574435234069824
],
[
2.906606912612915,
1.5329819917678833,
6.782043933868408
],
[
3.0013821125030518,
1.6895560026168823,
15.487112998962402
],
[
2.730756998062134,
-3.027761936187744,
6.732647895812988
],
[
2.9159860610961914,
-2.8214330673217773,
15.229992866516113
],
[
1.6137759685516357,
2.959101915359497,
6.733337879180908
],
[
1.6566590070724487,
3.018188953399658,
15.528158187866211
],
[
2.478429079055786,
4.787198066711426,
0.46064698696136475
],
[
2.7026898860931396,
4.904745101928711,
9.016997337341309
],
[
1.5661319494247437,
1.2944049835205078,
0.3013699948787689
],
[
1.6286309957504272,
1.4211920499801636,
8.988182067871094
],
[
4.038757801055908,
2.73957896232605,
0.2353370040655136
],
[
4.0112738609313965,
2.672437906265259,
9.031295776367188
],
[
2.9354190826416016,
-0.04095200076699257,
0.29940199851989746
],
[
2.8925139904022217,
-0.09042499959468842,
9.032546997070312
],
[
1.4914909601211548,
0.7288640141487122,
2.3598411083221436
],
[
1.479951024055481,
0.7057409882545471,
11.260834693908691
],
[
2.88456392288208,
3.185774087905884,
2.275023937225342
],
[
2.9328620433807373,
3.17113995552063,
11.28420352935791
],
[
2.7254350185394287,
-1.453652024269104,
2.265599012374878
],
[
2.75229811668396,
-1.4504250288009644,
11.28941535949707
],
[
4.07937479019165,
0.9663689732551575,
2.3137400150299072
],
[
4.09261417388916,
0.9509069919586182,
11.248289108276367
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5874545211798836371510861895876311182444120881892988284433153711983022886186085789017028037893059566526743907268895460807462944624170728098751241670978980
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.8629302978515625,
-20.007097244262695,
-3.0225000381469727
],
[
5.083134174346924,
-25.222944259643555,
-13.262874603271484
],
[
-2.6548213958740234,
15.142319679260254,
2.376011848449707
],
[
1.0032275915145874,
16.943729400634766,
-6.977656364440918
],
[
-13.46941089630127,
14.567934036254883,
0.7301663160324097
],
[
-14.756439208984375,
15.325357437133789,
-6.902344703674316
],
[
8.185235977172852,
-10.292988777160645,
-0.652252197265625
],
[
8.209346771240234,
-10.049077033996582,
-4.99107027053833
],
[
8.514006614685059,
-9.02176570892334,
-0.09251347929239273
],
[
6.9037346839904785,
-4.805734634399414,
-29.033355712890625
],
[
10.212791442871094,
-9.831761360168457,
1.3545180559158325
],
[
16.97549057006836,
-12.160656929016113,
-34.07712936401367
],
[
-3.8211371898651123,
10.548429489135742,
0.7524209022521973
],
[
-3.796781539916992,
14.783714294433594,
-26.857624053955078
],
[
-7.021890640258789,
13.064753532409668,
0.8575576543807983
],
[
3.8852572441101074,
14.980871200561523,
-25.9486141204834
],
[
4.380672931671143,
-20.623363494873047,
19.209749221801758
],
[
6.65336275100708,
-19.987951278686523,
2.503981590270996
],
[
-12.882944107055664,
10.864758491516113,
30.17615509033203
],
[
-2.14040470123291,
15.107550621032715,
-2.717890739440918
],
[
-8.459054946899414,
16.410400390625,
35.6287727355957
],
[
-13.905072212219238,
14.55602741241455,
-0.4128418266773224
],
[
5.306271076202393,
-8.986746788024902,
30.080081939697266
],
[
9.310134887695312,
-9.493952751159668,
0.03005681000649929
],
[
6.906213760375977,
-13.00863265991211,
9.195503234863281
],
[
6.1872100830078125,
-11.437882423400879,
-1.3153280019760132
],
[
5.582699775695801,
-13.317378044128418,
6.116795063018799
],
[
3.8826823234558105,
-10.441719055175781,
-0.7773763537406921
],
[
-8.368660926818848,
10.37718677520752,
5.975342750549316
],
[
-7.342161655426025,
10.360736846923828,
-0.6889026761054993
],
[
-15.289127349853516,
8.773130416870117,
13.470006942749023
],
[
-10.136370658874512,
6.8830108642578125,
-0.7262126803398132
]
] | null |
[
[
726.2634887695312,
-219.89505004882812,
-15.050443649291992
],
[
-219.89505004882812,
756.5308227539062,
-9.91200065612793
],
[
-15.050443649291992,
-9.91200065612793,
574.6828002929688
]
] | true | null | null | -197.636765 | null | 20.68198 | 40.128124 |
{"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
| 2024-08-16T15:18:36 |
3040674307929818682872335011453364373680444643218549377248573602181713139446777457068875389948889441964486529533622117354545781313406013810121405663696226
|
PO_3040674307929818682872335
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_6_19"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10971275753700298308017237973570197752535326438956960576255542678744249071445907457296789570170360880826263412831554397764931849879432388362475730207512470
|
CO_1097127575370029830801723
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
3.620405912399292,
-4.823637962341309,
0
],
[
3.620405912399292,
4.823637962341309,
0
],
[
0,
0,
17.930734634399414
]
] |
[
[
3.6233789920806885,
-4.727858066558838,
4.504932880401611
],
[
0.0937810018658638,
0.05178900063037872,
13.533608436584473
],
[
4.320611953735352,
-2.3840560913085938,
4.566122055053711
],
[
4.230961799621582,
-2.408505916595459,
13.583359718322754
],
[
4.19671106338501,
2.434406042098999,
4.554902076721191
],
[
4.183675765991211,
2.4773120880126953,
13.519076347351074
],
[
2.795341968536377,
0.07293099910020828,
4.486614227294922
],
[
2.798651933670044,
-0.027184000238776207,
13.486624717712402
],
[
1.3712350130081177,
-0.7635509967803955,
6.7533440589904785
],
[
1.4439300298690796,
-0.7358279824256897,
15.710439682006836
],
[
2.80246901512146,
1.720729947090149,
6.848274230957031
],
[
2.844578981399536,
1.6485899686813354,
15.733302116394043
],
[
2.8569939136505127,
-3.144037961959839,
6.767173767089844
],
[
2.8250300884246826,
-3.1573479175567627,
15.747577667236328
],
[
4.255002021789551,
-0.7084180116653442,
6.743034839630127
],
[
4.208291053771973,
-0.6862229704856873,
15.729442596435547
],
[
0.04818600043654442,
0.04916200041770935,
0.08115699887275696
],
[
0.07597099989652634,
0.027098000049591064,
8.981388092041016
],
[
4.277381896972656,
-2.375190019607544,
17.9132137298584
],
[
4.195517063140869,
-2.359553098678589,
8.952738761901855
],
[
4.2913432121276855,
2.4274580478668213,
0.06464000046253204
],
[
4.142958164215088,
2.4624550342559814,
9.0039701461792
],
[
2.821415901184082,
0.09143500030040741,
0.10234999656677246
],
[
2.8182499408721924,
0.10473400354385376,
8.983695030212402
],
[
1.3879610300064087,
0.8564770221710205,
2.3743369579315186
],
[
1.5066850185394287,
0.9372519850730896,
11.276500701904297
],
[
2.8344340324401855,
3.197812080383301,
2.282449960708618
],
[
2.893263101577759,
3.280924081802368,
11.276865005493164
],
[
2.8526759147644043,
-1.6207540035247803,
2.3212289810180664
],
[
2.9021389484405518,
-1.6148929595947266,
11.238557815551758
],
[
4.165009021759033,
0.8496670126914978,
2.3235549926757812
],
[
4.308337211608887,
0.9025110006332397,
11.220881462097168
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5148454268806742017082684066567501506958862794028620925793432438637961427853596917267335047472332515863166726540048219996064738303464066957448273686091293
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.9986774921417236,
-0.6717342138290405,
0.32910045981407166
],
[
-1.2978589534759521,
-0.0938253179192543,
-0.39886656403541565
],
[
0.7158382534980774,
1.5280256271362305,
0.388683557510376
],
[
0.7175954580307007,
1.6987042427062988,
0.2894273102283478
],
[
0.11415071040391922,
-0.8214811086654663,
-0.2389451414346695
],
[
0.6013503670692444,
-1.7791666984558105,
-0.38487735390663147
],
[
-0.23557232320308685,
-0.15510815382003784,
0.5338345170021057
],
[
-0.3236430585384369,
0.12055999040603638,
-0.5268903970718384
],
[
0.31907162070274353,
-0.21394136548042297,
-0.11329501867294312
],
[
-0.17127734422683716,
-0.43065106868743896,
0.5004558563232422
],
[
0.46290844678878784,
0.6148766875267029,
-0.596980094909668
],
[
0.9328283071517944,
0.7322503924369812,
0.0059610698372125626
],
[
0.21598367393016815,
0.25352102518081665,
0.1467626839876175
],
[
0.3866528272628784,
0.1833592653274536,
0.09796707332134247
],
[
-1.042754054069519,
-0.07540950179100037,
-0.04019341990351677
],
[
-0.6022779941558838,
-0.06826826184988022,
0.37091296911239624
],
[
-0.6241160035133362,
-0.3309636414051056,
0.06493459641933441
],
[
-0.7920752763748169,
0.5560709834098816,
0.29755523800849915
],
[
0.35414430499076843,
1.13309645652771,
-0.24319779872894287
],
[
0.6964606642723083,
1.1507154703140259,
-0.2838839292526245
],
[
0.35867565870285034,
-0.867816150188446,
0.1936762034893036
],
[
1.0109596252441406,
-1.57952082157135,
0.33371520042419434
],
[
-0.5583148002624512,
-0.19807207584381104,
0.0843878984451294
],
[
-0.7642306685447693,
-0.33543330430984497,
0.4412115514278412
],
[
-0.14525564014911652,
0.23721519112586975,
-1.004664659500122
],
[
0.05714387819170952,
0.4186169505119324,
-0.323284387588501
],
[
0.3397185802459717,
0.04489368945360184,
0.017327070236206055
],
[
-0.09725168347358704,
-0.09023143351078033,
-0.046853531152009964
],
[
1.0594204664230347,
-0.6100987195968628,
-0.10170251876115799
],
[
0.7038608193397522,
-0.3762730658054352,
0.03388195112347603
],
[
-0.4718230962753296,
0.17204682528972626,
-0.12175840884447098
],
[
-0.921608030796051,
-0.14583127200603485,
0.29582589864730835
]
] | null |
[
[
-140.53933715820312,
0.950776994228363,
-0.07477299869060516
],
[
0.950776994228363,
-94.6169662475586,
-0.23879100382328033
],
[
-0.07477299869060516,
-0.23879100382328033,
-109.92867279052734
]
] | true | null | null | -362.789978 | null | 0.947412 | 1.917078 |
{"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
| 2024-08-16T14:34:00 |
805109434204498614233347357913651959496726359412291877741884708287269606647866578978748276776997954239105348417310344857651483999081298089164206488229793
|
PO_8051094342044986142333473
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_0_7"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
10993627025416899989362193679435111553585551625342197998995190308850264157937992756939567352191481389182261198864501588021955314508793786496758288131805193
|
CO_1099362702541689998936219
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
2.5307559967041016,
-4.383397102355957,
0
],
[
2.5307559967041016,
4.383397102355957,
0
],
[
2.4554359912872314,
0,
8.18478775024414
]
] |
[
[
1.5450960397720337,
-0.7355179786682129,
3.4243409633636475
],
[
6.590447902679443,
-0.788877010345459,
7.731462001800537
],
[
2.8024890422821045,
1.5636199712753296,
3.51373291015625
],
[
5.376255989074707,
-2.8385469913482666,
7.649362087249756
],
[
5.3270649909973145,
1.3253450393676758,
3.4670538902282715
],
[
5.363279819488525,
1.3374110460281372,
7.757569789886475
],
[
4.207519054412842,
-0.7571179866790771,
3.486927032470703
],
[
4.11614990234375,
-0.6695460081100464,
7.745738983154297
],
[
1.546043038368225,
0.8513050079345703,
1.3433849811553955
],
[
4.043080806732178,
-3.562382936477661,
5.621271133422852
],
[
2.8253591060638428,
3.0930349826812744,
1.376410961151123
],
[
5.364174842834473,
-1.2097409963607788,
5.670038223266602
],
[
2.83240008354187,
-1.4516429901123047,
1.3927010297775269
],
[
2.8731539249420166,
-1.4818789958953857,
5.662984848022461
],
[
4.110867023468018,
0.8401219844818115,
1.345047950744629
],
[
4.144436836242676,
0.9009339809417725,
5.642999172210693
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5670088735473715356136029333691138782593290406526077535382457143051745272200066173557495703405910388639248430061976419324043802452421771195456338350777521
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.808000564575195,
0.3857957124710083,
3.227167844772339
],
[
3.4293904304504395,
2.4841933250427246,
-6.887925624847412
],
[
0.8881638646125793,
-4.116456985473633,
1.1607369184494019
],
[
-2.7642128467559814,
-2.431057929992676,
-6.258030414581299
],
[
0.5910226702690125,
5.711555480957031,
1.2933598756790161
],
[
0.68030846118927,
6.686910629272461,
-7.314905643463135
],
[
-7.575229167938232,
1.1738805770874023,
1.9820977449417114
],
[
-4.172789096832275,
-2.297358989715576,
-7.377084255218506
],
[
2.2302207946777344,
-1.5282671451568604,
9.359190940856934
],
[
5.67343807220459,
-0.46799448132514954,
-2.1100380420684814
],
[
1.201361894607544,
-3.8731324672698975,
5.099056243896484
],
[
0.15890729427337646,
-5.278982639312744,
-3.051581859588623
],
[
0.39413806796073914,
2.3227052688598633,
8.130268096923828
],
[
-0.6192673444747925,
4.702250003814697,
-2.9055936336517334
],
[
-0.596674382686615,
-1.3772989511489868,
8.50326156616211
],
[
-5.326849937438965,
-2.0966923236846924,
-2.849893808364868
]
] | null |
[
[
236.69969177246094,
-0.6682080030441284,
5.647418022155762
],
[
-0.6682080030441284,
224.04034423828125,
-3.2260820865631104
],
[
5.647418022155762,
-3.2260820865631104,
226.42774963378906
]
] | true | null | null | -164.944092 | null | 7.273293 | 9.934054 |
{"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
| 2024-08-16T14:45:40 |
11550655735637101085391362565707735484585619716833099698508643985463633661859343399780981023506216743801799532914896910520860501174239167523042588864945253
|
PO_1155065573563710108539136
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_10_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11002905201057044032176699817168358382819142383299520679122091480472221911228467812078779985848277014915516337128275309535684374639567480916581991843007760
|
CO_1100290520105704403217669
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
0.0006319999811239541,
1.6903029680252075,
2.290376901626587
],
[
0.026384999975562096,
4.801904201507568,
0.002739999908953905
],
[
2.7506539821624756,
1.6398799419403076,
2.273711919784546
],
[
-1.3964869976043701,
2.426983118057251,
0.014475000090897083
],
[
-1.3295190334320068,
3.9690051078796387,
2.2928500175476074
],
[
1.4125839471817017,
2.4316580295562744,
8.98978042602539
],
[
1.3439619541168213,
3.993311882019043,
2.306267023086548
],
[
2.7480309009552,
4.7980852127075195,
4.513735771179199
],
[
-0.02502799965441227,
1.6636990308761597,
6.696341037750244
],
[
-0.020375000312924385,
4.7636260986328125,
4.505153179168701
],
[
2.7728049755096436,
1.5931220054626465,
6.759617805480957
],
[
-1.3703559637069702,
2.4207189083099365,
4.498795986175537
],
[
-1.3215949535369873,
3.9619109630584717,
6.684126853942871
],
[
1.4097739458084106,
2.3957231044769287,
4.501176834106445
],
[
1.3536570072174072,
3.9658329486846924,
6.692747116088867
],
[
-0.019380999729037285,
0.04495900124311447,
0.986856997013092
],
[
2.7842559814453125,
4.800356864929199,
7.991246223449707
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11302767219609707091475078783554413476404117877411372990980433375088268045138951437282586369130786851913920554723279616029240580159054943610335688005262649
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.11145851761102676,
6.494359493255615,
6.385673999786377
],
[
-0.4106239974498749,
0.4769282042980194,
0.13179238140583038
],
[
0.32381734251976013,
-0.45648419857025146,
0.3869672417640686
],
[
-0.05936538055539131,
-0.22293196618556976,
-0.07202117890119553
],
[
4.53061056137085,
-2.5782668590545654,
5.103570461273193
],
[
-0.051250290125608444,
-0.45004376769065857,
0.12793508172035217
],
[
-5.333105087280273,
-3.2683963775634766,
5.7933669090271
],
[
0.3430420458316803,
0.32775503396987915,
-0.34467265009880066
],
[
0.16849470138549805,
6.333095073699951,
-5.802607536315918
],
[
0.2252638339996338,
1.9500606060028076,
-0.1875866800546646
],
[
0.028431309387087822,
-0.034630630165338516,
-0.7930017113685608
],
[
-1.381452202796936,
-1.1590876579284668,
-0.10708267986774445
],
[
5.255256652832031,
-3.0188043117523193,
-5.319370269775391
],
[
0.8287979364395142,
-0.8422958254814148,
0.18499547243118286
],
[
-6.028012752532959,
-3.39898419380188,
-6.133090972900391
],
[
0.5711488127708435,
-0.17735789716243744,
-3.6116368770599365
],
[
0.8778887391090393,
0.02514174021780491,
4.25720739364624
]
] | null |
[
[
53.628822326660156,
-0.10208600014448166,
-0.3202129900455475
],
[
-0.10208600014448166,
56.182029724121094,
1.7731250524520874
],
[
-0.3202129900455475,
1.7731250524520874,
102.68531036376953
]
] | true | null | null | -194.144745 | null | 3.954708 | 9.246883 |
{"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
| 2024-08-16T15:07:49 |
11436747239896910967822375572937282894851554721889461857592648122194373275495896183835750707480662628975657113214141204686436744383628929877494768186733898
|
PO_1143674723989691096782237
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_db_27"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11011527099921642515700840652622099903376641987675789983048906965205294565261847258365403859729075754017446257382242231366477913894423794690725160646361348
|
CO_1101152709992164251570084
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
2.6605019569396973,
0.042187999933958054,
8.49691390991211
],
[
2.5225930213928223,
0.2047480046749115,
4.062427043914795
],
[
5.474222183227539,
0.1371529996395111,
8.973298072814941
],
[
-0.04305399954319,
1.6648579835891724,
2.192996025085449
],
[
1.3099579811096191,
2.1817450523376465,
0.12408900260925293
],
[
1.0634390115737915,
4.327857971191406,
1.699936032295227
],
[
3.9990170001983643,
2.2562170028686523,
8.7439546585083
],
[
-1.3734079599380493,
4.035891056060791,
1.6446720361709595
],
[
4.70564603805542,
0.19481299817562103,
5.27393913269043
],
[
2.668689012527466,
1.6102980375289917,
6.381979942321777
],
[
2.791964054107666,
4.369492053985596,
3.3728699684143066
],
[
-0.031227000057697296,
1.901239037513733,
6.878365993499756
],
[
1.100154995918274,
2.376718044281006,
4.487436771392822
],
[
1.638092041015625,
3.737736940383911,
7.129478931427002
],
[
4.105733871459961,
2.4402260780334473,
4.257718086242676
],
[
-1.4094690084457397,
4.133204936981201,
6.257120132446289
],
[
2.640486001968384,
1.7647240161895752,
2.142775058746338
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11934993784995842490553440566034489029988818254205516334115231337217547108483510574132693413114595849707746876515117190789645737519515496144457995762531106
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.6610320806503296,
-0.5340797901153564,
0.17250290513038635
],
[
-0.15247344970703125,
-1.3394774198532104,
0.46319514513015747
],
[
-0.27752962708473206,
-1.2496310472488403,
-3.128375768661499
],
[
-1.2625815868377686,
2.049778461456299,
-1.3895132541656494
],
[
-0.07338883727788925,
2.163609504699707,
-1.7627589702606201
],
[
0.23995518684387207,
-2.065721273422241,
1.6537573337554932
],
[
-1.28190016746521,
2.2634222507476807,
0.5335909724235535
],
[
2.517082929611206,
-1.3121113777160645,
-1.0368856191635132
],
[
-1.4570374488830566,
1.7310336828231812,
1.0679444074630737
],
[
1.2412999868392944,
-1.3094301223754883,
1.0211381912231445
],
[
-0.8008992671966553,
-2.0232326984405518,
2.8778154850006104
],
[
-0.6378063559532166,
-0.4108024537563324,
-1.2741221189498901
],
[
0.45718127489089966,
1.1357232332229614,
-0.9454842805862427
],
[
0.47679927945137024,
-0.4235495328903198,
-0.21173809468746185
],
[
0.09260662645101547,
0.5091301202774048,
0.35301145911216736
],
[
0.7331458330154419,
-0.5320896506309509,
1.561485767364502
],
[
0.8466305136680603,
1.3472076654434204,
0.04438631981611252
]
] | null |
[
[
65.2894515991211,
-1.1127840280532837,
-6.875514984130859
],
[
-1.1127840280532837,
53.08153533935547,
-2.587899923324585
],
[
-6.875514984130859,
-2.587899923324585,
88.9813461303711
]
] | true | null | null | -198.103195 | null | 2.087459 | 3.607871 |
{"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
| 2024-08-16T14:39:55 |
11787107134355453471450533191300425830861916039020609132943003735366310038544788655003521342133741051519015696189107641505355213952433600004815996706875794
|
PO_1178710713435545347145053
|
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
|
MD_1951564499902567866502008
| null |
[
"Re_iter1_0_mp-8_interstitials_HCP2_crowdion_875_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11053424616686603108290829322773826683272999172767736626705774066938071594855244462667013575388694529814273809343276626098490112309515693351063563915487525
|
CO_1105342461668660310829082
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re32
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 32 |
[
[
2.5342841148376465,
-4.3895111083984375,
0
],
[
2.5342841148376465,
4.3895111083984375,
0
],
[
0,
0,
16.31696891784668
]
] |
[
[
0.044759999960660934,
0.06406199932098389,
4.497552871704102
],
[
0.06546200066804886,
0.0845939964056015,
13.48190689086914
],
[
1.6499170064926147,
2.0304388999938965,
4.510569095611572
],
[
1.7217960357666016,
2.0737690925598145,
13.501420021057129
],
[
1.6866610050201416,
-1.950348973274231,
4.515472888946533
],
[
1.7133749723434448,
-1.9636069536209106,
13.519506454467773
],
[
2.775886058807373,
0.07928100228309631,
4.537949085235596
],
[
2.8845040798187256,
0.07867100089788437,
13.518484115600586
],
[
1.4889789819717407,
-0.7896829843521118,
6.79506778717041
],
[
1.431339979171753,
-0.7083230018615723,
15.74250602722168
],
[
2.80344295501709,
1.6815290451049805,
6.744609832763672
],
[
2.9140779972076416,
1.6741780042648315,
15.70872688293457
],
[
2.8348450660705566,
-3.1499218940734863,
6.785132884979248
],
[
2.8874480724334717,
-3.1546809673309326,
15.63471794128418
],
[
4.25317907333374,
-0.7100210189819336,
6.753143787384033
],
[
4.186662197113037,
-0.8154060244560242,
15.691767692565918
],
[
0.03644099831581116,
0.039246998727321625,
0.11893299967050552
],
[
2.5516510009765625,
-4.317913055419922,
8.961638450622559
],
[
1.6624150276184082,
2.012420892715454,
0.14049899578094482
],
[
1.674206018447876,
2.000509023666382,
8.977127075195312
],
[
1.7666499614715576,
-1.9581949710845947,
0.10720700025558472
],
[
1.6517130136489868,
-1.9236010313034058,
9.05877685546875
],
[
2.837146043777466,
0.04245999827980995,
0.12848100066184998
],
[
2.808104991912842,
0.06754299998283386,
9.01803207397461
],
[
1.4514360427856445,
0.7651569843292236,
2.308722972869873
],
[
1.3820769786834717,
0.8522260189056396,
11.232725143432617
],
[
2.8597729206085205,
3.2236409187316895,
2.2443389892578125
],
[
2.867479085922241,
3.2454628944396973,
11.25308609008789
],
[
2.8657519817352295,
-1.5268150568008423,
2.289196014404297
],
[
2.811713933944702,
-1.5040600299835205,
11.271730422973633
],
[
4.181074142456055,
0.8191369771957397,
2.2663888931274414
],
[
4.1718292236328125,
0.8637949824333191,
11.194317817687988
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2958843124027107519976169535208250353206008491962847541295506209339632358355232206138070421817521405451074930186641085377378976163030738081004921003385523
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.768148422241211,
-0.884969174861908,
-0.3550564646720886
],
[
4.507654190063477,
-1.038893222808838,
-5.14728307723999
],
[
-1.7103145122528076,
4.851380825042725,
-0.2649628818035126
],
[
-2.152541399002075,
2.318247079849243,
-5.02380895614624
],
[
-2.1314260959625244,
-3.0883326530456543,
-0.409390926361084
],
[
-1.1668535470962524,
-0.9701562523841858,
-4.542125701904297
],
[
1.7943732738494873,
-1.1901917457580566,
0.35661736130714417
],
[
-2.4116759300231934,
-1.008373498916626,
-4.373178482055664
],
[
9.451838493347168,
2.855889320373535,
-0.38919588923454285
],
[
-2.249903917312622,
21.9727725982666,
-52.95341873168945
],
[
1.2242692708969116,
-9.454707145690918,
0.12032876908779144
],
[
19.037517547607422,
-7.293211936950684,
-48.2865104675293
],
[
0.7199098467826843,
10.229486465454102,
-0.8072640895843506
],
[
3.5710268020629883,
20.28514862060547,
-55.561920166015625
],
[
-11.962873458862305,
-1.737980604171753,
-0.6733840107917786
],
[
-21.69025421142578,
-18.850677490234375,
-54.16593551635742
],
[
0.06031760945916176,
5.667638301849365,
68.76106262207031
],
[
3.7786173820495605,
-0.8205016255378723,
1.2532484531402588
],
[
-18.312650680541992,
-0.5827596783638,
55.11652755737305
],
[
-2.6321985721588135,
4.999148368835449,
0.42049822211265564
],
[
18.972938537597656,
-20.993776321411133,
51.59776306152344
],
[
-1.120151162147522,
-3.156292200088501,
-0.459033727645874
],
[
0.9232695698738098,
2.3893094062805176,
36.35091781616211
],
[
0.2501599192619324,
-1.1570388078689575,
-0.27320969104766846
],
[
8.532570838928223,
1.3753796815872192,
3.238727331161499
],
[
10.164751052856445,
0.2965451180934906,
0.8394405841827393
],
[
-0.697377622127533,
-11.40788459777832,
5.052004337310791
],
[
-1.7985514402389526,
-9.241774559020996,
0.25922754406929016
],
[
1.5061049461364746,
5.348675727844238,
3.832440137863159
],
[
2.190981149673462,
7.202798366546631,
0.7981899976730347
],
[
-9.490999221801758,
2.8047313690185547,
4.5144362449646
],
[
-9.92676067352295,
0.28020378947257996,
1.1740697622299194
]
] | null |
[
[
736.4970092773438,
17.126176834106445,
3.419421911239624
],
[
17.126176834106445,
794.3538818359375,
-10.40333080291748
],
[
3.419421911239624,
-10.40333080291748,
398.83612060546875
]
] | true | null | null | -164.845795 | null | 19.443328 | 68.994271 |
{"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
| 2024-08-16T14:12:12 |
101931424392226522848803276011564543358161978854229071075373431723086595134034268871481137950203545328903609673876577582833972178520607534400836162421298
|
PO_1019314243922265228488032
|
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
|
MD_8072777543375650454349539
| null |
[
"Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_5_1"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11057045803287489119166824034989633870061526789854931368952734636851295651564168721177586974342398455045172840518276655657002113883609910020353184422739564
|
CO_1105704580328748911916682
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
-0.014708000235259533,
1.6543339490890503,
2.270591974258423
],
[
0.02774300053715706,
4.802062034606934,
8.999080657958984
],
[
2.7603840827941895,
1.6348299980163574,
2.267388105392456
],
[
-1.395488977432251,
2.4260759353637695,
0.010778999887406826
],
[
-1.3450289964675903,
3.9501259326934814,
2.3193840980529785
],
[
1.4084559679031372,
2.432288885116577,
8.991316795349121
],
[
1.3927409648895264,
4.021320819854736,
2.2571730613708496
],
[
2.7547550201416016,
4.800971984863281,
4.510750770568848
],
[
-0.007439999841153622,
1.6350020170211792,
6.717573165893555
],
[
-0.01576399989426136,
4.77146577835083,
4.504053115844727
],
[
2.771559000015259,
1.5973860025405884,
6.758537769317627
],
[
-1.373231053352356,
2.4187400341033936,
4.503602027893066
],
[
-1.3726240396499634,
3.9947190284729004,
6.731919765472412
],
[
1.404021978378296,
2.399350881576538,
4.496088027954102
],
[
1.364730954170227,
3.957012891769409,
6.679347038269043
],
[
0.6155679821968079,
0.1625470072031021,
0.8958140015602112
],
[
5.064326763153076,
0.0777439996600151,
8.086599349975586
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6208235201888005677895076766298836876715355936427571836022613970470274746126657660783902459643764608123284720212052825811220988214054520260643468495012343
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.8014605045318604,
6.353597640991211,
6.793012619018555
],
[
0.6647453308105469,
-0.11736509948968887,
-0.21825948357582092
],
[
0.8789392709732056,
-0.019495710730552673,
0.3421506881713867
],
[
-0.24370700120925903,
0.5427111983299255,
-0.20910264551639557
],
[
6.313405990600586,
-8.551586151123047,
12.438591957092285
],
[
0.34342992305755615,
0.8655693531036377,
-0.038351718336343765
],
[
-0.6538869142532349,
-0.22116154432296753,
0.8198076486587524
],
[
0.2904157340526581,
0.11922360211610794,
-0.3226729929447174
],
[
2.465501070022583,
6.574814796447754,
-6.362293720245361
],
[
0.26275333762168884,
1.3260046243667603,
-0.15777288377285004
],
[
-0.417169451713562,
0.24771103262901306,
-0.7811264991760254
],
[
-1.1765611171722412,
-1.0367097854614258,
1.2434002161026
],
[
1.0494786500930786,
-0.3937651813030243,
-1.2212828397750854
],
[
0.631571888923645,
-0.6704307794570923,
-1.1378129720687866
],
[
-7.594351768493652,
-8.18427848815918,
-12.53265380859375
],
[
-2.9555578231811523,
2.046462297439575,
-9.162861824035645
],
[
2.942882776260376,
1.1190662384033203,
10.507221221923828
]
] | null |
[
[
61.12078094482422,
-0.08800499886274338,
13.160929679870605
],
[
-0.08800499886274338,
64.38986206054688,
-0.17381000518798828
],
[
13.160929679870605,
-0.17381000518798828,
91.93151092529297
]
] | true | null | null | -193.001816 | null | 5.016955 | 16.784636 |
{"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
| 2024-08-16T14:33:39 |
5777031613503298645835908760200069492639194281972823662107162409019991494851760377211305290851437473254660076633928572388070360765439979002276441529674562
|
PO_5777031613503298645835908
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_dbP_16"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11057786477252434040138086448517199242650098598423142908398702904954566266493967176469082189037966394826066079240076269038724773015932483012330663057188800
|
CO_1105778647725243404013808
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
6.701425075531006,
0
],
[
0,
0,
5.154942035675049
]
] |
[
[
1.3377000093460083,
2.2475709915161133,
1.7652479410171509
],
[
4.95896577835083,
0.6896250247955322,
0.10193900018930435
],
[
2.465362071990967,
4.370913028717041,
2.46464204788208
],
[
1.3998219966888428,
2.901144027709961,
4.459547996520996
],
[
2.5409231185913086,
0.7082120180130005,
4.992216110229492
],
[
4.133110046386719,
2.431662082672119,
3.4050209522247314
],
[
3.7729930877685547,
2.9196279048919678,
0.8079190254211426
],
[
0.010888000018894672,
4.351018905639648,
2.6232340335845947
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1823602908651164905445095663008992272490436073565308303760243891167494623930122139213083556784599721070468473857170567965177991808367425585067897283641857
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.14541491866111755,
-1.5065702199935913,
0.5970908403396606
],
[
0.8583324551582336,
0.33990126848220825,
-0.3322843611240387
],
[
1.155611515045166,
1.0004589557647705,
0.6107314825057983
],
[
0.17091482877731323,
0.17476224899291992,
-0.275056928396225
],
[
-1.0484964847564697,
-0.08754193782806396,
0.04700177162885666
],
[
-1.385723352432251,
-2.4208831787109375,
0.09852030128240585
],
[
0.7375335097312927,
-0.0300101600587368,
0.15385319292545319
],
[
-0.633798360824585,
2.529796838760376,
-0.8997108340263367
]
] | null |
[
[
-10.24215030670166,
1.6873040199279785,
-0.622094988822937
],
[
1.6873040199279785,
-6.823541164398193,
-0.3578070104122162
],
[
-0.622094988822937,
-0.3578070104122162,
-2.974363088607788
]
] | true | null | null | -86.595551 | null | 1.497428 | 2.791167 |
{"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
| 2024-08-16T14:56:41 |
3359590120678917436219453663142772482816281630876792869391578530616843368535537593394272977201881321932119436093359490756846694925590622407912612658580381
|
PO_3359590120678917436219453
|
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
|
MD_8097482567437995173613322
| null |
[
"Re_iter1_sc_elastic_B222_dist03_2_875_18"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
1107376121124610454190157022521343489176477149615687206117454609789671333360381837640891738512228337937875334704326694980434568233698452915244091549002569
|
CO_1107376121124610454190157
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re17
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 17 |
[
[
5.559999942779541,
0,
0
],
[
-2.7799999713897705,
4.815101146697998,
0
],
[
0,
0,
9
]
] |
[
[
0.000037999998312443495,
0.008967000059783459,
8.940210342407227
],
[
0.011908999644219875,
1.6509809494018555,
2.2690670490264893
],
[
2.767177104949951,
0.015399999916553497,
0.006725000217556953
],
[
2.777754068374634,
1.6137820482254028,
2.2576799392700195
],
[
-1.3863970041275024,
2.4018259048461914,
8.996204376220703
],
[
-1.3349679708480835,
3.9974899291992188,
2.2635860443115234
],
[
1.3938219547271729,
2.4132230281829834,
0.0006339999963529408
],
[
1.3307069540023804,
3.9789469242095947,
2.2742810249328613
],
[
2.7691729068756104,
4.812723159790039,
4.502482891082764
],
[
-0.008855000138282776,
1.5800449848175049,
6.752272129058838
],
[
-0.003143999958410859,
4.810286998748779,
4.507029056549072
],
[
2.7908380031585693,
1.6126339435577393,
6.749597072601318
],
[
-1.3843679428100586,
2.3992838859558105,
4.493682861328125
],
[
-1.3832629919052124,
4.008924961090088,
6.750201225280762
],
[
1.3992259502410889,
2.4016120433807373,
4.498592853546143
],
[
1.3805240392684937,
4.031869888305664,
6.762369155883789
],
[
2.77982497215271,
4.807982921600342,
1.6623859405517578
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8918703908938849719972489600035882561564665682049717636665514465289016059505960227168860554964724268244928723819431535242755967303473144352331477238232228
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.022643370553851128,
0.28446993231773376,
-33.09144592285156
],
[
0.04015446826815605,
30.907724380493164,
11.08643913269043
],
[
0.21066546440124512,
-0.22346696257591248,
-0.9415820240974426
],
[
0.2075544148683548,
0.011405279859900475,
0.8661470413208008
],
[
0.0013700199779123068,
0.19458617269992828,
-0.7649872899055481
],
[
26.91352081298828,
-15.329115867614746,
11.19704818725586
],
[
-0.0775492787361145,
0.08774135261774063,
-0.9089020490646362
],
[
-26.208629608154297,
-14.914483070373535,
10.969228744506836
],
[
0.12396381050348282,
-0.03933921083807945,
1.9868898391723633
],
[
0.23247848451137543,
0.6427018046379089,
-0.18735644221305847
],
[
-0.014035009779036045,
0.26991790533065796,
0.2726777493953705
],
[
-0.2545817792415619,
0.004226219840347767,
-0.06966619938611984
],
[
-0.23220294713974,
-0.009386279620230198,
0.3298394978046417
],
[
0.21077820658683777,
-0.15959063172340393,
-0.12005779147148132
],
[
0.12732653319835663,
-0.06959287822246552,
0.3888019621372223
],
[
-0.22497916221618652,
-0.51878821849823,
-0.2618977427482605
],
[
-1.0332796573638916,
-1.1392618417739868,
-0.7501811385154724
]
] | null |
[
[
93.90360260009766,
0.5965250134468079,
0.24742799997329712
],
[
0.5965250134468079,
92.15775299072266,
-0.18175800144672394
],
[
0.24742799997329712,
-0.18175800144672394,
80.84542846679688
]
] | true | null | null | -171.294144 | null | 8.313498 | 33.092676 |
{"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
| 2024-08-16T15:17:11 |
3426528490505500063157608281563438399626203715580192609630613782849080312609778591025529021847241362716332585559064276837298535084587942323887114314162994
|
PO_3426528490505500063157608
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T875_0_mp-8_interstitials_HCP2_interTd_14"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11073824711853809631664182131973353825493691227690398804412966580105253362049049834175858831511721454740625038706729937146878731944891424903256182127172411
|
CO_1107382471185380963166418
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re8
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 8 |
[
[
5.154942035675049,
0,
0
],
[
0,
3.608458995819092,
0
],
[
0,
0,
5.154942035675049
]
] |
[
[
1.3544249534606934,
1.727255940437317,
2.546700954437256
],
[
1.1372920274734497,
1.678035020828247,
5.149843215942383
],
[
4.964680194854736,
3.5027151107788086,
1.3556300401687622
],
[
2.8757190704345703,
3.399461030960083,
3.918489933013916
],
[
3.663662910461426,
1.669350028038025,
5.1026201248168945
],
[
4.0919060707092285,
1.6279929876327515,
2.449099063873291
],
[
2.456979990005493,
3.5558230876922607,
1.3324439525604248
],
[
0.07510100305080414,
3.459139108657837,
3.9198830127716064
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11860873258258010432704039806642295065115017016164925787854017729582473146630217307715799537159713657215584828104890112727036853994626029858055295874510342
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.7593640089035034,
-0.5727127194404602,
1.7839055061340332
],
[
1.8538092374801636,
-0.12314107269048691,
-0.2068576067686081
],
[
4.6121110916137695,
-1.9091309309005737,
-3.866218090057373
],
[
-7.767209529876709,
2.5476644039154053,
-3.248917818069458
],
[
3.6550331115722656,
-1.031269907951355,
1.7658668756484985
],
[
-6.1291823387146,
2.1821417808532715,
3.7434167861938477
],
[
-0.015117219649255276,
-1.974477767944336,
0.12161426246166229
],
[
2.0312395095825195,
0.8809953331947327,
-0.09286820888519287
]
] | null |
[
[
87.91854095458984,
-2.279871940612793,
-0.7064869999885559
],
[
-2.2798709869384766,
100.6088638305664,
-0.5366610288619995
],
[
-0.7064869999885559,
-0.5366610288619995,
79.94328308105469
]
] | true | null | null | -87.380981 | null | 4.429784 | 8.79634 |
{"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
| 2024-08-16T14:38:50 |
8088298603775696891569631745329773460124301436176887227975081732476194597612858784616701822906847801814039930374540484378669891396298361573071985233872404
|
PO_8088298603775696891569631
|
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
|
MD_3580205984756795750502668
| null |
[
"Re_iter2_sc_elastic_B222_dist03_3_3500_6"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11075217319180029752561384865162462236196707202246721953455178093757370462649777244679583331576554698971541151420375345812561159734889365193433686201081333
|
CO_1107521731918002975256138
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Re16
|
Re
|
A
|
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] |
[
"Re"
] |
[
1
] | 1 | 16 |
[
[
3.6153650283813477,
-4.816919803619385,
0
],
[
3.6153650283813477,
4.816919803619385,
0
],
[
0,
0,
8.994272232055664
]
] |
[
[
1.47495698928833,
-1.0422559976577759,
3.855046033859253
],
[
1.6302889585494995,
-0.2942590117454529,
7.63795280456543
],
[
2.7551379203796387,
1.7177729606628418,
3.07657790184021
],
[
2.4742789268493652,
2.137600898742676,
8.20401668548584
],
[
2.7932279109954834,
-3.4496610164642334,
3.3451569080352783
],
[
3.0906569957733154,
-3.9491748809814453,
8.278081893920898
],
[
4.614247798919678,
-1.419023036956787,
3.3274641036987305
],
[
4.810107231140137,
-0.5182499885559082,
7.382919788360596
],
[
1.1884759664535522,
0.850163996219635,
0.8754420280456543
],
[
1.4367419481277466,
1.0518709421157837,
5.560579776763916
],
[
6.325901031494141,
-0.9803879857063293,
1.554540991783142
],
[
2.4888811111450195,
3.1986920833587646,
5.586262226104736
],
[
2.582401990890503,
-1.0914169549942017,
1.2786790132522583
],
[
2.5970120429992676,
-1.6916340589523315,
5.841414928436279
],
[
4.44514799118042,
0.638733983039856,
1.5291739702224731
],
[
4.3466877937316895,
1.0590920448303223,
5.4015278816223145
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5631173474684124648436822644072439200666512705967848779024288422891624088423505020486082941929960088224836988770901432663369783573317328147084693467078447
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.0558207035064697,
0.04123023897409439,
-1.7667452096939087
],
[
0.4721573293209076,
-1.515101671218872,
0.09376005083322525
],
[
0.7664886713027954,
-2.0058796405792236,
1.432710886001587
],
[
0.9402214288711548,
0.459430456161499,
-0.8258733749389648
],
[
-0.24788832664489746,
-0.3123008608818054,
0.4729293882846832
],
[
-2.377161741256714,
1.2811106443405151,
-2.271496057510376
],
[
-1.6489431858062744,
1.1790329217910767,
1.0276424884796143
],
[
-1.4023782014846802,
0.23481780290603638,
1.4352043867111206
],
[
0.7283484935760498,
1.5623716115951538,
4.416037082672119
],
[
-0.5942308902740479,
-0.5379286408424377,
-0.9513376355171204
],
[
0.9042214751243591,
-0.7310242056846619,
-1.0692365169525146
],
[
1.0539442300796509,
1.0905011892318726,
-0.7181894779205322
],
[
0.8694869875907898,
-0.991777777671814,
1.01344895362854
],
[
1.0212790966033936,
-1.0132575035095215,
-0.5914047360420227
],
[
-0.10065220296382904,
0.9823316931724548,
-1.650890588760376
],
[
0.67099529504776,
0.27614888548851013,
-0.04639685899019241
]
] | null |
[
[
-42.7796745300293,
-5.151944160461426,
0.8961700201034546
],
[
-5.151944160461426,
-44.138179779052734,
0.5696889758110046
],
[
0.8961700201034546,
0.5696889758110046,
-31.61427116394043
]
] | true | null | null | -179.078644 | null | 1.944684 | 4.740557 |
{"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
| 2024-08-16T14:15:23 |
5704916394965016128695802860631419712023363388961516475039137557175828878104868834395778632991289911486177743808833260834237431983876814808654825270796297
|
PO_5704916394965016128695802
|
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
|
MD_3140906615584827818889926
| null |
[
"Re_iter0_T3500_0_mp-8_elastic_B222_dist03_0_49"
] |
[
"DS_gzbvdicu231p_0"
] | 2023-12-01T22:58:16 |
11081360783460674111594242128878074267239158637029028975963815770274484136517467223807088492064708764043383564384968430508185098676563029703143235157406347
|
CO_1108136078346067411159424
|
23-Single-Element-DNPs_RSCDD_2023-Re
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Re 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.
|
[
"Re"
] | 1 | 5,027 | 5,029 | 101,248 | 0 | 5,027 | 0 | 5,027 | 0 | 5,027 | -208.974685 | 8,714.473585 | 0 | 2023-12-01T17:58:30 |
[
[
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}
|
10.60732/1e0997f8
|
2989724594271379140693076950335437316813632529496723537825365549542244322666453955313072211183829553508450816956989177903944526163819938242770028661290197
|
DS_gzbvdicu231p_0
|
23-Single-Element-DNPs_RSCDD_2023-Re__Andolina-Saidi__DS_gzbvdicu231p_0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.