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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.19514299929141998,
0.20778900384902954,
0.27554601430892944
],
[
0.19549299776554108,
0.25773200392723083,
2.806480884552002
],
[
0.13843899965286255,
2.9716060161590576,
0.13166899979114532
],
[
0.1745239943265915,
2.9213459491729736,
2.7583460807800293
],
[
2.9651129245758057,
0.09871099889278412,
0.15178699791431427
],
[
3.0154130458831787,
0.11695300042629242,
2.7639739513397217
],
[
3.036489963531494,
3.02421498298645,
0.09601700305938721
],
[
2.9376161098480225,
3.072585105895996,
2.779086112976074
],
[
1.5233219861984253,
1.4996949434280396,
1.4379830360412598
],
[
1.5541119575500488,
1.543573021888733,
4.153914928436279
],
[
1.5538920164108276,
4.407173156738281,
1.5016449689865112
],
[
1.464866042137146,
4.387627124786377,
4.067072868347168
],
[
4.293635845184326,
1.5252610445022583,
1.4554100036621094
],
[
4.352217197418213,
1.5072710514068604,
4.049674987792969
],
[
4.4081220626831055,
4.328592777252197,
1.5212310552597046
],
[
4.295213222503662,
4.284946918487549,
3.9891819953918457
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11979829761891761553363766879109023023659962149328304324415331221196738521234829004145209898643510746932182965326952423145406943501814194966363935518476424
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.3049086928367615,
1.1524869203567505,
-0.3282596468925476
],
[
1.8387463092803955,
1.4314528703689575,
-0.7460076212882996
],
[
2.4371626377105713,
-0.7602153420448303,
2.8802921772003174
],
[
2.338524103164673,
-0.9823275804519653,
-0.6542877554893494
],
[
0.10509982705116272,
2.480772018432617,
2.249917984008789
],
[
-1.939969778060913,
3.2222495079040527,
-0.47024932503700256
],
[
-2.285047769546509,
-1.6267870664596558,
3.1848177909851074
],
[
-1.2822297811508179,
-2.7345712184906006,
-1.3927685022354126
],
[
2.0643327236175537,
2.116772174835205,
1.481683373451233
],
[
1.4515743255615234,
0.9961018562316895,
-2.6684279441833496
],
[
0.32720211148262024,
-3.12697172164917,
0.25194594264030457
],
[
1.2370631694793701,
-2.688062906265259,
-1.9087880849838257
],
[
-2.251697301864624,
1.6354918479919434,
0.7020025849342346
],
[
-2.9936983585357666,
1.0570210218429565,
-1.2622592449188232
],
[
-2.467650890350342,
-2.2484850883483887,
-0.39150410890579224
],
[
1.110775113105774,
0.07563994079828262,
-0.927986204624176
]
] | null |
[
[
83.98416900634766,
-0.6105110049247742,
-0.6479020118713379
],
[
-0.6105110049247742,
84.27754974365234,
-0.5564320087432861
],
[
-0.6479020118713379,
-0.5564320087432861,
88.11697387695312
]
] | true | null | null | -45.704945 | null | 3.071218 | 4.24393 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:44:00 |
2560256142825595767681342464377241230478946189858191371054537117504624454591026390525002584895519812728404198095734358605904575567636968848569846150900593
|
PO_2560256142825595767681342
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_11_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
7977259881433680910233236609181559109390390992190846344407788850347037686567262650858634070991077637358488732815862373682283199702582510101237026208943123
|
CO_7977259881433680910233236
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.875279903411865,
0,
0
],
[
0,
4.112696170806885,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
5.497489929199219,
1.0502630472183228,
0.47232601046562195
],
[
0.38289299607276917,
0.04374900087714195,
2.196866989135742
],
[
5.44853401184082,
3.049489974975586,
0.13682399690151215
],
[
0.4394339919090271,
2.2043380737304688,
2.7025229930877686
],
[
3.103410005569458,
0.4098280072212219,
4.879946231842041
],
[
2.6854050159454346,
0.9635440111160278,
2.952599048614502
],
[
3.424999952316284,
2.5254859924316406,
5.3639960289001465
],
[
2.5036559104919434,
3.017868995666504,
3.0825910568237305
],
[
1.9294400215148926,
1.3135520219802856,
1.1365530490875244
],
[
1.326235055923462,
2.1275949478149414,
4.717123031616211
],
[
1.7464640140533447,
3.334881067276001,
0.8974030017852783
],
[
1.0061769485473633,
0.13845300674438477,
4.425217151641846
],
[
4.289504051208496,
1.9718270301818848,
1.9367539882659912
],
[
4.69251823425293,
1.4554909467697144,
4.0603461265563965
],
[
3.8907370567321777,
4.024116039276123,
1.5048149824142456
],
[
4.635340213775635,
3.5084900856018066,
3.566849946975708
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12221695937730250827510835534021192257125685996250028807392414875426335527059622262358946656103954475817112856506884679543820177943142928855065842221183478
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5291460752487183,
-1.5631585121154785,
-0.21089714765548706
],
[
-1.6693904399871826,
3.1279871463775635,
2.1609034538269043
],
[
0.8583020567893982,
2.3828012943267822,
1.019696593284607
],
[
1.1499052047729492,
-2.877415895462036,
-0.2565173804759979
],
[
-0.32398009300231934,
-0.26761043071746826,
3.7550415992736816
],
[
-1.5318493843078613,
0.156326025724411,
2.16098952293396
],
[
-0.5960086584091187,
-1.9372464418411255,
0.07236544787883759
],
[
-0.1076243668794632,
0.10585875064134598,
-0.1756380796432495
],
[
-0.4781394600868225,
-0.40026870369911194,
-1.6974952220916748
],
[
-0.3851871192455292,
-0.25831326842308044,
-2.0034775733947754
],
[
0.24718034267425537,
1.610007882118225,
1.042291283607483
],
[
-2.1481661796569824,
-1.3245437145233154,
-2.3349192142486572
],
[
-0.6961544156074524,
0.7456945180892944,
-0.4100424647331238
],
[
3.341815948486328,
-0.4872340261936188,
-2.3336598873138428
],
[
0.04988409951329231,
-0.014386110007762909,
-1.0716174840927124
],
[
0.760739803314209,
0.9982941150665283,
0.2886178195476532
]
] | null |
[
[
101.19346618652344,
1.2064590454101562,
-9.181984901428223
],
[
1.2064590454101562,
150.6028289794922,
-3.15920090675354
],
[
-9.181984901428223,
-3.15920090675354,
113.92352294921875
]
] | true | null | null | -35.912258 | null | 2.355144 | 4.152189 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:40:24 |
260625301804664845596817165552330041757116910561584855505648185287771248169413359780473576684215765474805384946514134302847418567080409709203815549326556
|
PO_2606253018046648455968171
|
{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
|
MD_7387864771096776423525331
| null |
[
"Cu_iter3_3_mp-1010136_elastic_B222_dist03_3_1400_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
3164792535905641444298072563724210918225854589928131114516137192009803574426204012480885540276354326904829486353743141123059323369140463671470097762181805
|
CO_3164792535905641444298072
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-5.758924961090088,
0
],
[
2.3274409770965576,
5.758924961090088,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
0.21140700578689575,
0.06582000106573105,
4.176461219787598
],
[
0.19530799984931946,
0.03698499873280525,
12.557330131530762
],
[
1.2557289600372314,
2.3849871158599854,
4.189733028411865
],
[
1.3338979482650757,
2.3443949222564697,
12.526970863342285
],
[
1.360753059387207,
-2.2568271160125732,
4.23704719543457
],
[
1.4079450368881226,
-2.121134042739868,
12.57691764831543
],
[
2.491955041885376,
0.058529000729322433,
4.202953815460205
],
[
2.4217450618743896,
0.03087400086224079,
12.58399772644043
],
[
1.462846040725708,
-0.6933010220527649,
6.315674781799316
],
[
1.4412939548492432,
-0.8375740051269531,
14.681214332580566
],
[
2.5828089714050293,
1.5124050378799438,
6.328804969787598
],
[
2.679373025894165,
1.5656739473342896,
14.628222465515137
],
[
2.617561101913452,
-2.9230639934539795,
6.306025981903076
],
[
2.6474759578704834,
-2.9621870517730713,
14.63043212890625
],
[
3.7493081092834473,
-0.7804369926452637,
6.253421783447266
],
[
3.698086977005005,
-0.6645389795303345,
14.677818298339844
],
[
0.21914100646972656,
0.03315100073814392,
16.63115882873535
],
[
0.161080002784729,
-0.01370299980044365,
8.432439804077148
],
[
1.2295140027999878,
2.2526869773864746,
0.09930600225925446
],
[
1.395522952079773,
2.2060201168060303,
8.450496673583984
],
[
1.263856053352356,
-2.245495080947876,
0.005809000227600336
],
[
1.315229058265686,
-2.1796040534973145,
8.341841697692871
],
[
2.4855730533599854,
-0.003907000180333853,
0.05545499920845032
],
[
2.4637980461120605,
0.08407899737358093,
8.342351913452148
],
[
1.3630609512329102,
0.8829299807548523,
2.082674980163574
],
[
1.4618339538574219,
0.8466560244560242,
10.408263206481934
],
[
2.6552960872650146,
3.0064890384674072,
2.1336710453033447
],
[
2.6016499996185303,
3.0707321166992188,
10.456000328063965
],
[
2.6686348915100098,
-1.4618779420852661,
2.170989990234375
],
[
2.6046669483184814,
-1.4212939739227295,
10.521925926208496
],
[
3.7023370265960693,
0.7815229892730713,
2.1430459022521973
],
[
3.760519027709961,
0.8683909773826599,
10.475485801696777
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6067811917052353602204314718366674448097964673363206308726751317304386917110951973665865847921763518678299287366638536216466341281498919499453819125656358
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.5029975771903992,
-0.14590272307395935,
0.18627861142158508
],
[
-1.1797771453857422,
0.15163888037204742,
-0.010171960107982159
],
[
0.4562689960002899,
0.05139724910259247,
-0.5298692584037781
],
[
0.19820187985897064,
0.17036029696464539,
-0.5055739879608154
],
[
-0.21488378942012787,
-0.03270009160041809,
0.46174299716949463
],
[
-0.31624507904052734,
-1.0758066177368164,
0.18042926490306854
],
[
0.5958666801452637,
0.11973323673009872,
-0.012399090453982353
],
[
1.5571626424789429,
0.5668890476226807,
-0.10650698840618134
],
[
-0.932361364364624,
-0.271516889333725,
-0.32133984565734863
],
[
-0.969390869140625,
0.17532895505428314,
-0.2546275854110718
],
[
0.2379479557275772,
0.725481390953064,
-0.33629995584487915
],
[
-0.16702504456043243,
0.4952227771282196,
0.1242460384964943
],
[
-0.27804964780807495,
-0.5155872702598572,
0.3848370313644409
],
[
-0.16077469289302826,
-0.3473600447177887,
0.11495301127433777
],
[
0.6394829750061035,
-0.16483475267887115,
0.055822018533945084
],
[
0.8174967169761658,
-0.5565698146820068,
-0.42319950461387634
],
[
-0.8534801602363586,
0.16474029421806335,
0.5062212347984314
],
[
-0.5046813488006592,
-0.055512089282274246,
-0.12363392114639282
],
[
0.2917776107788086,
0.6604487299919128,
0.15174655616283417
],
[
-0.41593217849731445,
1.0764226913452148,
-0.1989574134349823
],
[
0.1434096395969391,
-0.4475882649421692,
-0.2865617573261261
],
[
0.20990891754627228,
-0.5529521107673645,
-0.251675546169281
],
[
0.8436282873153687,
0.10940583795309067,
0.17568235099315643
],
[
1.02571439743042,
-0.4756775200366974,
0.2636708915233612
],
[
-0.014299290254712105,
-0.1960463672876358,
0.35883355140686035
],
[
-0.6146983504295349,
-0.10025984793901443,
0.7609080076217651
],
[
-0.3414310812950134,
0.33781036734580994,
0.03847755119204521
],
[
-0.11153403669595718,
0.43559059500694275,
0.22525665163993835
],
[
-0.08801207691431046,
-0.5625348687171936,
-0.10861238837242126
],
[
0.1936926245689392,
-0.39831939339637756,
-0.3306647837162018
],
[
0.17661431431770325,
0.3474064767360687,
-0.3032160699367523
],
[
0.2781510055065155,
0.3116757273674011,
0.11546505242586136
]
] | null |
[
[
16.21243667602539,
-0.13131900131702423,
-1.0081349611282349
],
[
-0.13131900131702423,
-13.851886749267578,
-0.5546180009841919
],
[
-1.0081349611282349,
-0.5546180009841919,
-6.66335916519165
]
] | true | null | null | -108.411324 | null | 0.758687 | 1.660561 |
{"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
| 2024-08-16T15:07:21 |
7611537337860962954620065629797731975102277437064392897040695486981437211374874001809374297222569523193158676499825841567780650809296406591581611634658000
|
PO_7611537337860962954620065
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_2_12"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
555771837182708270228202583201531140272111371256685095882443008592141389360082422409996445120109478917797481378863513748595746867300011149637518589425717
|
CO_5557718371827082702282025
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
7.468900203704834
]
] |
[
[
0.09363599866628647,
0.17087100446224213,
7.4244771003723145
],
[
0.08854600042104721,
0.1763239949941635,
2.941696882247925
],
[
0.05075500160455704,
2.8880341053009033,
0.02412799932062626
],
[
0.14083600044250488,
2.863996982574463,
2.9566218852996826
],
[
2.911703109741211,
0.1330370008945465,
0.02345299907028675
],
[
2.907020092010498,
0.13049699366092682,
2.9223690032958984
],
[
2.883228063583374,
2.932425022125244,
0.04163999855518341
],
[
2.894078016281128,
2.8844799995422363,
2.8849799633026123
],
[
1.5118420124053955,
1.4861129522323608,
1.4511239528656006
],
[
1.5352920293807983,
1.4741259813308716,
4.359661102294922
],
[
1.4506720304489136,
4.306560039520264,
1.5033949613571167
],
[
1.5380170345306396,
4.2884202003479,
4.364110946655273
],
[
4.346868991851807,
1.4707070589065552,
1.5170049667358398
],
[
4.292663097381592,
1.5193920135498047,
4.37997579574585
],
[
4.279420852661133,
4.281091213226318,
1.4569430351257324
],
[
4.325852870941162,
4.335049152374268,
4.446796894073486
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
339078672568756178044452719509756847909058206292034924336507401020687414952866153412538423300102718627092227980799410267003064843185339015962652267711742
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.701468825340271,
0.9827548265457153,
-3.9119925498962402
],
[
3.3942155838012695,
1.4196258783340454,
0.6787049770355225
],
[
1.5706175565719604,
-0.39258575439453125,
-2.4216978549957275
],
[
1.7418079376220703,
0.505521297454834,
0.2477741837501526
],
[
-0.7766945958137512,
1.118852972984314,
-2.125814914703369
],
[
-0.40650439262390137,
1.5834563970565796,
0.29162341356277466
],
[
-0.6308044195175171,
-0.6813761591911316,
-0.9194172024726868
],
[
-0.30723878741264343,
-0.28962036967277527,
0.4553009569644928
],
[
0.6059642434120178,
0.7974149584770203,
-0.3303351402282715
],
[
0.46112897992134094,
0.6883046627044678,
1.2762199640274048
],
[
0.735589325428009,
-1.8935738801956177,
-0.7818522453308105
],
[
0.31080684065818787,
-1.268155813217163,
2.0910584926605225
],
[
-2.8705532550811768,
1.2857556343078613,
-1.1562801599502563
],
[
-1.5152093172073364,
0.7411665320396423,
2.7485880851745605
],
[
-2.283001184463501,
-2.5735995769500732,
0.014558009803295135
],
[
-1.7321865558624268,
-2.023745059967041,
3.8449888229370117
]
] | null |
[
[
27.25850486755371,
0.7033089995384216,
-3.636631965637207
],
[
0.7033089995384216,
27.91775131225586,
-2.338418960571289
],
[
-3.636631965637207,
-2.338418960571289,
29.78510284423828
]
] | true | null | null | -51.373135 | null | 2.555469 | 4.677601 |
{"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
| 2024-08-16T14:30:55 |
12239101784911265379964626096273610811629530145447794251338145295351311102238260678762841278761055555680138177957163907585549396787738450215483016466405546
|
PO_1223910178491126537996462
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_4_18"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
4417998126078009751487616134160020269273757113962793361875068752936365533742309216622130627412312697842965552717469009987421674566785501482393959336615012
|
CO_4417998126078009751487616
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.745307922363281,
0,
0
],
[
0,
7.468900203704834,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
5.082817077636719,
6.643115997314453,
3.56056809425354
],
[
0.765591025352478,
2.27587890625,
0.9551460146903992
],
[
1.119847059249878,
4.596779823303223,
3.9089179039001465
],
[
2.6307709217071533,
3.6979050636291504,
0.2509390115737915
],
[
4.5802459716796875,
2.3393421173095703,
5.1270270347595215
],
[
4.949553966522217,
0.44244399666786194,
1.6885169744491577
],
[
2.62225604057312,
1.3849879503250122,
5.368363857269287
],
[
1.001423954963684,
7.202657222747803,
5.314795017242432
],
[
0.6346210241317749,
1.9888039827346802,
3.5975170135498047
],
[
2.293286085128784,
0.1085050031542778,
2.9222819805145264
],
[
0.45442700386047363,
5.886254787445068,
1.678818941116333
],
[
3.242203950881958,
2.4617269039154053,
2.4957499504089355
],
[
3.6479949951171875,
4.098237991333008,
4.1074700355529785
],
[
3.108436107635498,
5.285912990570068,
2.144814968109131
],
[
5.137328147888184,
3.6982710361480713,
2.394179105758667
],
[
4.691664218902588,
4.767735004425049,
0.44734901189804077
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11942780565977684541584364145391241705344487069373829098794578747616600868912894819082639538299903133529585951569027719222727483531158107638291713836026132
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.545616090297699,
-0.5753628015518188,
1.4027445316314697
],
[
0.09393496811389923,
-0.38571932911872864,
0.12458957731723785
],
[
0.14209958910942078,
0.3046054542064667,
0.2286355346441269
],
[
-1.6292403936386108,
-0.0328974612057209,
1.6030402183532715
],
[
1.8115707635879517,
-0.31945720314979553,
0.6298066973686218
],
[
-0.595683753490448,
1.0958431959152222,
-0.9879602193832397
],
[
-0.8648761510848999,
-0.6312779784202576,
-0.28345566987991333
],
[
-0.7150707840919495,
-0.340976357460022,
0.06551002711057663
],
[
0.7313427925109863,
-0.5517531037330627,
-0.0426768884062767
],
[
-0.12377472966909409,
-0.084978848695755,
0.14184805750846863
],
[
1.821313738822937,
-0.023438360542058945,
0.17635184526443481
],
[
-1.310705304145813,
-1.3316669464111328,
-0.5274316072463989
],
[
-0.07522516697645187,
1.823134422302246,
-0.8074632883071899
],
[
-0.4706590473651886,
0.562366247177124,
0.05234941095113754
],
[
1.2957998514175415,
0.09148099273443222,
0.15115343034267426
],
[
0.4377502202987671,
0.3961969017982483,
-1.928959846496582
]
] | null |
[
[
-3.165482997894287,
3.4133460521698,
-1.805495023727417
],
[
3.4133460521698,
-6.342498779296875,
-0.9951729774475098
],
[
-1.805495023727417,
-0.9951729774475098,
-3.349139928817749
]
] | true | null | null | -51.342178 | null | 1.319293 | 2.285879 |
{"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
| 2024-08-16T15:19:09 |
30704225333943601761721863757015400621190711124282253600830816881245160381240108753464298151450891016934343764464466942287998565339533471538193334275788
|
PO_3070422533394360176172186
|
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
|
MD_2235029950651867963297679
| null |
[
"Cu_iter1_4_mp-998890_elastic_B222_dist03_2_1400_3"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
11566666759073321305182326731827262539066642079812331052199816717278360051226014236779939653450138649684629070879813734556540624665795431314218130480953643
|
CO_1156666675907332130518232
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.2550770044326782,
0.22600799798965454,
0.21560800075531006
],
[
0.21593700349330902,
0.19936800003051758,
2.9037749767303467
],
[
0.1895740032196045,
2.904926061630249,
0.18241499364376068
],
[
0.12361899763345718,
2.8790950775146484,
2.8937180042266846
],
[
2.872567892074585,
0.182110995054245,
0.20337100327014923
],
[
2.876997947692871,
0.1930219978094101,
2.880254030227661
],
[
2.8988490104675293,
2.8612990379333496,
0.16325600445270538
],
[
2.86735200881958,
2.8933119773864746,
2.8718268871307373
],
[
1.506384015083313,
1.54277503490448,
1.546746015548706
],
[
1.527237057685852,
1.537026047706604,
4.226683139801025
],
[
1.5322610139846802,
4.2332048416137695,
1.511417031288147
],
[
1.5137970447540283,
4.181142807006836,
4.192337989807129
],
[
4.252816200256348,
1.521098017692566,
1.5101900100708008
],
[
4.201172828674316,
1.49018394947052,
4.222812175750732
],
[
4.2233147621154785,
4.230033874511719,
1.5124000310897827
],
[
4.169597148895264,
4.20303201675415,
4.180694103240967
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10494766549311486111373612402402818508628007966930303439449820527962656196978574507891136780547187392741716127994145020270100179590863223117908456238974440
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.3405678868293762,
0.40044742822647095,
0.43236902356147766
],
[
1.0278550386428833,
1.1191562414169312,
-0.6704280972480774
],
[
1.1408337354660034,
-0.6443383097648621,
1.2949767112731934
],
[
1.9994399547576904,
-0.46021533012390137,
-0.640204668045044
],
[
-0.5511279106140137,
1.5165941715240479,
1.1636487245559692
],
[
-0.5705096125602722,
1.4828108549118042,
-0.7045446038246155
],
[
-0.6580278277397156,
-0.2019762247800827,
1.9353774785995483
],
[
-0.2431415468454361,
-0.8756966590881348,
-0.7677558660507202
],
[
0.8679693341255188,
0.7589833736419678,
0.3803004324436188
],
[
0.515861988067627,
0.5580986142158508,
-1.5883556604385376
],
[
0.31206998229026794,
-1.9586408138275146,
0.910823404788971
],
[
0.6811830401420593,
-0.9622112512588501,
-1.1080446243286133
],
[
-1.9094089269638062,
0.3565216362476349,
0.6209292411804199
],
[
-1.1191459894180298,
0.6267009973526001,
-1.3327574729919434
],
[
-1.3427156209945679,
-1.220866322517395,
0.4790593683719635
],
[
-0.4950845241546631,
-0.49723654985427856,
-0.40886980295181274
]
] | null |
[
[
79.08995056152344,
-0.2892189919948578,
-0.42185598611831665
],
[
-0.2892189919948578,
79.083984375,
-0.3519760072231293
],
[
-0.42185598611831665,
-0.3519760072231293,
79.04193878173828
]
] | true | null | null | -48.08622 | null | 1.6661 | 2.18249 |
{"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
| 2024-08-16T14:51:46 |
3338703447002685048565218584179725775488789870713187922580280440798782135336368901900656615346514005479368291163037483855986284636400315657198423238458686
|
PO_3338703447002685048565218
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_7_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
12735799918100004201923620563862802985419450937110645870142095078320923415037346463483656739701634563354048649650105890915871773658039858786436881258366863
|
CO_1273579991810000420192362
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
5.75390100479126,
0,
0
],
[
-2.1426119804382324,
3.885982036590576,
0
],
[
0,
0,
49.487884521484375
]
] |
[
[
-0.8074340224266052,
3.4431979656219482,
4.619198799133301
],
[
-0.44631001353263855,
2.909543991088867,
34.684326171875
],
[
1.7582809925079346,
3.3614680767059326,
3.1217849254608154
],
[
3.2890589237213135,
3.336050033569336,
38.984230041503906
],
[
0.13230200111865997,
0.26793500781059265,
3.0599400997161865
],
[
0.5220879912376404,
3.2266669273376465,
36.260562896728516
],
[
3.7120039463043213,
2.0039310455322266,
3.439685106277466
],
[
4.341322898864746,
2.5014219284057617,
33.19033432006836
],
[
4.201108932495117,
1.0398110151290894,
1.5305960178375244
],
[
0.49132001399993896,
1.1650840044021606,
27.09966468811035
],
[
5.0098090171813965,
1.3059699535369873,
49.35496139526367
],
[
3.3976290225982666,
2.1286239624023438,
31.662200927734375
],
[
0.0043669999577105045,
2.3417980670928955,
3.0050179958343506
],
[
1.4807519912719727,
1.5167880058288574,
28.607114791870117
],
[
-0.5856320261955261,
1.237017035484314,
4.847867965698242
],
[
2.467194080352783,
1.8280049562454224,
30.11817741394043
],
[
3.220227003097534,
0.46728500723838806,
4.783326148986816
],
[
2.2404959201812744,
1.5475889444351196,
39.060142517089844
],
[
1.3884919881820679,
1.7251659631729126,
4.497969150543213
],
[
-0.3956269919872284,
3.1561439037323,
39.88886642456055
],
[
2.883882999420166,
2.983027935028076,
4.991793155670166
],
[
4.260968208312988,
1.2445980310440063,
39.43605422973633
],
[
0.02148200012743473,
2.7205450534820557,
8.51632022857666
],
[
1.1727889776229858,
3.332777976989746,
38.017879486083984
],
[
-0.004356000106781721,
0.9805809855461121,
17.665639877319336
],
[
0.05817199870944023,
2.53117299079895,
41.95795440673828
],
[
0.9911680221557617,
1.3048160076141357,
16.163286209106445
],
[
0.9591479897499084,
0.4422749876976013,
42.06128692626953
],
[
1.9568779468536377,
1.5818320512771606,
14.626392364501953
],
[
3.7953550815582275,
2.7319118976593018,
41.00358200073242
],
[
4.225835800170898,
0.5653290152549744,
24.134647369384766
],
[
2.2941269874572754,
2.2612218856811523,
44.758079528808594
],
[
2.926119089126587,
1.8764899969100952,
13.110676765441895
],
[
1.7267359495162964,
2.9133129119873047,
40.49618148803711
],
[
-0.9072870016098022,
2.50463604927063,
10.092459678649902
],
[
2.7188539505004883,
0.7805230021476746,
41.03010940551758
],
[
3.856403112411499,
2.200654983520508,
11.57714557647705
],
[
0.4057359993457794,
1.1369609832763672,
40.158775329589844
],
[
0.7064779996871948,
2.8461520671844482,
6.77162504196167
],
[
4.740964889526367,
0.6394850015640259,
41.581451416015625
],
[
3.72639799118042,
0.5398330092430115,
20.670692443847656
],
[
2.9510738849639893,
2.4056289196014404,
43.0413932800293
],
[
4.68950891494751,
0.7530959844589233,
19.136568069458008
],
[
2.1610260009765625,
0.7730110287666321,
2.7544069290161133
],
[
5.265539169311523,
0.8384360074996948,
25.599042892456055
],
[
0.30734899640083313,
1.5885119438171387,
47.80603790283203
],
[
3.4878180027008057,
0.4212520122528076,
22.475566864013672
],
[
1.274731993675232,
1.887529969215393,
46.25810623168945
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5356751792738828300547666596860475980783525531918641304883975031066680421444005052886608737569667962618757319253374916761873867733935216278036446278681567
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.9089204668998718,
-0.4673692286014557,
5.636497974395752
],
[
1.1469268798828125,
0.8853122591972351,
1.5299936532974243
],
[
2.882113456726074,
-0.6363739967346191,
-4.987925052642822
],
[
2.0356338024139404,
1.5197254419326782,
-5.593046188354492
],
[
-0.9677097201347351,
-1.3471559286117554,
-5.00441312789917
],
[
1.2630960941314697,
0.8764525055885315,
-0.853454053401947
],
[
-0.003964949864894152,
-0.17631885409355164,
-4.493555068969727
],
[
-0.3844667375087738,
-0.296796977519989,
-0.14411574602127075
],
[
-2.8092994689941406,
-0.9053725600242615,
3.911576747894287
],
[
0.2774322032928467,
-0.012218760326504707,
0.6268604397773743
],
[
-0.2398577630519867,
0.18741731345653534,
-1.360611915588379
],
[
0.10859934240579605,
-0.32360705733299255,
0.3548201024532318
],
[
-1.3616403341293335,
1.059416651725769,
-6.726231575012207
],
[
-0.17631256580352783,
0.16545239090919495,
-0.21556060016155243
],
[
-0.023407189175486565,
0.8579134345054626,
6.017194747924805
],
[
0.24869850277900696,
0.04470878094434738,
-0.3811638355255127
],
[
-1.4187650680541992,
-0.5860379338264465,
6.739099979400635
],
[
-2.4949097633361816,
-4.383183002471924,
-6.777624130249023
],
[
-0.5309532880783081,
0.1401793360710144,
4.085070610046387
],
[
2.9499239921569824,
1.6949365139007568,
-6.714454650878906
],
[
0.5391305088996887,
1.0422890186309814,
7.758466720581055
],
[
-0.8751716613769531,
-0.7220727205276489,
-4.454380512237549
],
[
1.7061024904251099,
0.5340119004249573,
-0.530068039894104
],
[
1.5504283905029297,
0.8351420164108276,
5.931318759918213
],
[
0.44941964745521545,
-0.5153136849403381,
-0.009194149635732174
],
[
2.086636543273926,
0.24238820374011993,
4.884472846984863
],
[
0.20840953290462494,
0.3158017694950104,
-0.05470617115497589
],
[
2.614993095397949,
1.519936442375183,
8.331026077270508
],
[
-0.3619271516799927,
-0.1791703999042511,
0.4201224148273468
],
[
-2.6656246185302734,
-2.8712666034698486,
3.3824687004089355
],
[
-1.6302094459533691,
-0.6852283477783203,
0.8123007416725159
],
[
1.3514553308486938,
1.034529685974121,
1.550032377243042
],
[
0.26385191082954407,
-0.17671054601669312,
0.15528149902820587
],
[
-1.4825220108032227,
0.10842893272638321,
1.4320142269134521
],
[
1.1179791688919067,
0.6853180527687073,
-0.8662490844726562
],
[
-0.5211917757987976,
2.100412368774414,
2.622922420501709
],
[
-0.703323245048523,
-0.012717369943857193,
0.23280087113380432
],
[
3.7728323936462402,
0.4655667543411255,
-2.75470232963562
],
[
2.579522132873535,
0.31975290179252625,
-7.39326286315918
],
[
-3.7713351249694824,
0.1737733632326126,
5.6803297996521
],
[
-3.731472969055176,
-0.4536397457122803,
-1.432460904121399
],
[
2.4675705432891846,
0.32451358437538147,
-7.23087215423584
],
[
-0.300158828496933,
-0.030525920912623405,
-0.4004751145839691
],
[
-0.6619564890861511,
0.008566180244088173,
-5.481619834899902
],
[
0.5467421412467957,
-0.2305421531200409,
-0.028815070167183876
],
[
-0.5499926209449768,
-0.35119888186454773,
1.5376955270767212
],
[
-5.108124732971191,
-1.3748795986175537,
0.6637894511222839
],
[
-0.3009285628795624,
-0.40050849318504333,
-0.40481308102607727
]
] | null |
[
[
264.5442810058594,
43.788875579833984,
-29.552690505981445
],
[
43.788875579833984,
140.37667846679688,
-1.299862027168274
],
[
-29.552690505981445,
-1.299862027168274,
397.7287902832031
]
] | true | null | null | -62.791065 | null | 3.734513 | 8.863092 |
{"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
| 2024-08-16T15:03:10 |
8853871859125456839452945893943719355765677866511851201025781270504679258331612552434457149568730314706273211721009548055872994332949503343467309993541894
|
PO_8853871859125456839452945
|
{"materials-project-id": "mp-1120774", "temperature": 1400, "hash": "4187850849357219619680007319790638112544181158251154606422114267951829843797785995974925221440397031764594530315848580188635845707901051979951294973736516", "id": "MD_4187850849357219619680007"}
|
MD_4187850849357219619680007
| null |
[
"Cu_iter2_6_mp-1120774_elastic_B222_dist03_7_1400_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
9054797473653241335760059849042650011295389259280436515960932518920763703818244603912181478253534704886786248546845534785777462379602462643538594410435017
|
CO_9054797473653241335760059
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
9.415281295776367,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.07537999749183655,
0.06081800162792206,
0.00916299968957901
],
[
0.09469400346279144,
9.402583122253418,
3.6416189670562744
],
[
0.11601000279188156,
3.675757884979248,
0.015306999906897545
],
[
0.07906000316143036,
3.6504359245300293,
3.6862540245056152
],
[
3.6411120891571045,
0.04395399987697601,
0.008933999575674534
],
[
3.691066026687622,
9.411686897277832,
3.715559959411621
],
[
3.6545159816741943,
3.7310750484466553,
0.07739800214767456
],
[
3.633359909057617,
3.687596082687378,
3.6884379386901855
],
[
0.12359900027513504,
1.876047968864441,
1.8742810487747192
],
[
0.08568800240755081,
1.834138035774231,
5.43872594833374
],
[
0.03151699900627136,
5.490091800689697,
1.8212840557098389
],
[
0.0836779996752739,
5.507124900817871,
5.487565040588379
],
[
3.636960029602051,
1.8661129474639893,
1.827515959739685
],
[
3.6937620639801025,
1.8211990594863892,
5.503174781799316
],
[
3.672382116317749,
5.48440408706665,
1.8917419910430908
],
[
3.6772561073303223,
5.514657974243164,
5.528562068939209
],
[
1.8654650449752808,
0.013039999641478062,
1.8558390140533447
],
[
1.842363953590393,
0.11212500184774399,
5.4718427658081055
],
[
1.8630820512771606,
3.7148079872131348,
1.8623239994049072
],
[
1.8826769590377808,
3.663883924484253,
5.519324779510498
],
[
5.464004039764404,
0.002747999969869852,
1.8714699745178223
],
[
5.411124229431152,
0.02316099964082241,
5.4988789558410645
],
[
5.430016040802002,
3.631411075592041,
1.8496479988098145
],
[
5.399362087249756,
3.6660690307617188,
5.504993915557861
],
[
1.8790290355682373,
1.902250051498413,
0.07463300228118896
],
[
1.909883975982666,
1.823423981666565,
3.695636034011841
],
[
1.9154540300369263,
5.460062026977539,
0.03560300171375275
],
[
1.8207969665527344,
5.538677215576172,
3.6768710613250732
],
[
5.385868072509766,
1.8631260395050049,
0.07480599731206894
],
[
5.403334140777588,
1.8260420560836792,
3.6278278827667236
],
[
5.4796857833862305,
5.509596824645996,
0.0013490000274032354
],
[
5.482000827789307,
5.512616157531738,
3.6952428817749023
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8028531237119851973302328891183508525857563586683399766058939032719047069363486574966562658190837202219942892566012831933633390459281948806169707937598084
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.8822879791259766,
-1.5627611875534058,
0.5909273624420166
],
[
2.5500621795654297,
-1.4467930793762207,
0.7926597595214844
],
[
3.462998628616333,
-0.06610605865716934,
0.42460134625434875
],
[
3.6709976196289062,
0.24400678277015686,
0.06417561322450638
],
[
-0.06068684905767441,
-0.2829453945159912,
0.27576759457588196
],
[
-0.1996944546699524,
-0.16341319680213928,
-0.2635432183742523
],
[
-0.00035146001027897,
-0.05856940150260925,
-0.08619678020477295
],
[
-0.038041140884160995,
0.2553114593029022,
-0.014424690045416355
],
[
3.8022732734680176,
-0.834040641784668,
-0.32362955808639526
],
[
3.21163010597229,
0.09502199292182922,
0.45343419909477234
],
[
2.9024744033813477,
1.6760985851287842,
0.4298586845397949
],
[
3.2712860107421875,
1.4628689289093018,
-0.2672589123249054
],
[
-0.18416595458984375,
-0.41392970085144043,
0.28535813093185425
],
[
-0.3727901875972748,
0.11106076836585999,
-0.13381506502628326
],
[
0.11071144789457321,
0.2614409923553467,
0.004572940059006214
],
[
-0.0908171534538269,
0.18666179478168488,
-0.37354373931884766
],
[
0.07142747938632965,
-0.0733933299779892,
-0.038132209330797195
],
[
0.14322108030319214,
-0.5026087164878845,
0.08705218136310577
],
[
0.09468133747577667,
0.1470157504081726,
0.21637924015522003
],
[
0.17246927320957184,
0.2567448616027832,
-0.40386778116226196
],
[
-2.765590190887451,
-1.4011139869689941,
-0.6373887658119202
],
[
-2.453425884246826,
-1.7619518041610718,
-0.6603739261627197
],
[
-3.713238477706909,
0.7090198993682861,
-0.00011824000102933496
],
[
-3.5220420360565186,
0.2073119729757309,
-0.3360150456428528
],
[
0.06834471970796585,
-0.49792689085006714,
-0.13722944259643555
],
[
0.04764717072248459,
-0.018517589196562767,
-0.2541247606277466
],
[
-0.29634907841682434,
0.46347764134407043,
0.14134754240512848
],
[
0.10203629732131958,
-0.002497789915651083,
-0.005904050078243017
],
[
-2.945953369140625,
-0.10141295939683914,
-0.213446706533432
],
[
-3.644477128982544,
-0.3075175881385803,
0.2824400067329407
],
[
-3.377457618713379,
1.762752652168274,
0.4387873411178589
],
[
-2.9042551517486572,
1.642154335975647,
-0.3393237590789795
]
] | null |
[
[
32.41096878051758,
-0.8518819808959961,
1.6744879484176636
],
[
-0.8518819808959961,
28.049165725708008,
-0.40551599860191345
],
[
1.6744879484176636,
-0.40551599860191345,
41.588722229003906
]
] | true | null | null | -104.975113 | null | 1.89753 | 3.906103 |
{"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
| 2024-08-16T15:09:17 |
8938474246708814103695051456435054150620462298558767785856693412077502995465440884820794876477623914423346956940854760341446486432656282849017765958808136
|
PO_8938474246708814103695051
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_2_11"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
148081290301207766161393542290060984592883731126500462539748181614599804795292461036513224335546821616716252063659820218829989987649196682112995774984013
|
CO_1480812903012077661613935
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu33
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 33 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.055904000997543335,
0.04523399844765663,
6.890998840332031
],
[
1.9630910158157349,
1.8508930206298828,
0.151761993765831
],
[
7.232999801635742,
2.2319259643554688,
1.8576209545135498
],
[
2.167443037033081,
7.228446960449219,
1.9070709943771362
],
[
3.701741933822632,
0.07545600086450577,
0.04576700180768967
],
[
5.417177200317383,
1.8625359535217285,
7.186173915863037
],
[
3.723762035369873,
1.8663359880447388,
1.8496320247650146
],
[
5.208211898803711,
7.204179763793945,
1.8684970140457153
],
[
0.0602709986269474,
3.691715955734253,
0.03225899860262871
],
[
1.8760039806365967,
5.466448783874512,
0.008821000345051289
],
[
0.0215659998357296,
5.21032190322876,
1.8970470428466797
],
[
1.931663990020752,
3.7466111183166504,
1.8511719703674316
],
[
3.648314952850342,
3.6572189331054688,
0.15155600011348724
],
[
5.431244850158691,
5.428993225097656,
0.030300000682473183
],
[
3.7171618938446045,
5.442531108856201,
1.8629310131072998
],
[
5.424447059631348,
3.7101640701293945,
1.8814469575881958
],
[
0.00014400000509340316,
0.030114000663161278,
3.941096067428589
],
[
1.8685029745101929,
1.8288229703903198,
3.6782469749450684
],
[
0.025131000205874443,
1.9646270275115967,
5.440004825592041
],
[
1.8850220441818237,
0.04258900135755539,
5.450135231018066
],
[
3.6911849975585938,
0.08101099729537964,
3.8103179931640625
],
[
5.411557197570801,
1.8937979936599731,
3.6779470443725586
],
[
3.6711061000823975,
1.7766590118408203,
5.4827070236206055
],
[
5.451626777648926,
0.09666799753904343,
5.435727119445801
],
[
0.04192899912595749,
3.6854259967803955,
3.7419610023498535
],
[
1.9180129766464233,
5.468838214874268,
3.72579288482666
],
[
0.0035929998848587275,
5.377315998077393,
5.449973106384277
],
[
1.7131530046463013,
3.7086830139160156,
5.4983391761779785
],
[
3.698762893676758,
3.602871894836426,
3.570094108581543
],
[
5.494476795196533,
5.468902111053467,
3.746087074279785
],
[
3.7215240001678467,
5.661787033081055,
5.44263219833374
],
[
5.613562107086182,
3.6990981101989746,
5.535286903381348
],
[
0.08492500334978104,
0.14841599762439728,
1.8136210441589355
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12324453303795292275206832816554870748915348625376228539426064649534526720934333129916625808512995846351117668029468870287973576871794469795337117097663355
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.12886324524879456,
-0.034009501338005066,
-0.26502227783203125
],
[
-0.8742228746414185,
-0.08869556337594986,
-0.4261281490325928
],
[
0.23479211330413818,
1.3995368480682373,
0.16418127715587616
],
[
1.704959511756897,
-0.0880364179611206,
0.14537665247917175
],
[
-0.23686282336711884,
-0.32460805773735046,
-0.4799079895019531
],
[
0.5879632830619812,
0.04893803969025612,
0.7505558729171753
],
[
-0.11459924280643463,
0.11126597225666046,
0.18358613550662994
],
[
-0.8705626130104065,
0.2957799732685089,
0.31566691398620605
],
[
0.052093181759119034,
-0.07550449669361115,
-0.09060075879096985
],
[
-0.03157953917980194,
0.3581160306930542,
0.1576458066701889
],
[
0.13085128366947174,
-0.404159814119339,
-0.017531119287014008
],
[
-0.1530400663614273,
-0.39978665113449097,
0.2886282205581665
],
[
0.1617220640182495,
0.14690616726875305,
-1.1952927112579346
],
[
0.3151873052120209,
0.4446772038936615,
0.06329721212387085
],
[
-0.3907136619091034,
-0.40030574798583984,
0.1988062560558319
],
[
-0.20105290412902832,
-0.14730602502822876,
-0.19962137937545776
],
[
0.3058278262615204,
-0.00856551993638277,
1.037806510925293
],
[
-0.2069902867078781,
0.23955976963043213,
-0.2684980034828186
],
[
0.31225913763046265,
-0.4595421254634857,
0.24592256546020508
],
[
0.22025829553604126,
0.17178337275981903,
0.21951031684875488
],
[
-0.09386055916547775,
0.013873220421373844,
-1.1587637662887573
],
[
0.6333372592926025,
-0.15361566841602325,
-0.10779310017824173
],
[
-0.40692654252052307,
1.2709221839904785,
0.16052328050136566
],
[
-0.13493750989437103,
-0.11560618132352829,
0.470260888338089
],
[
0.11677785962820053,
-0.13183465600013733,
-0.38787397742271423
],
[
-0.2015749216079712,
-0.023709069937467575,
-0.2860695421695709
],
[
0.4002966284751892,
0.7376866936683655,
0.332844078540802
],
[
1.6574066877365112,
-0.4456016719341278,
-0.008843139745295048
],
[
-0.39247429370880127,
0.49123436212539673,
1.2045936584472656
],
[
-0.25126808881759644,
-0.041100479662418365,
-0.5072582364082336
],
[
-0.29822292923927307,
-1.7275351285934448,
0.6294056177139282
],
[
-1.7458958625793457,
-0.3195037841796875,
-0.29605332016944885
],
[
-0.09286127239465714,
-0.33768928050994873,
-0.8755571842193604
]
] | null |
[
[
30.034393310546875,
-0.3097989857196808,
0.049205001443624496
],
[
-0.3097989857196808,
28.482303619384766,
-0.6100749969482422
],
[
0.049205001443624496,
-0.610073983669281,
26.970027923583984
]
] | true | null | null | -117.756905 | null | 0.830555 | 1.86265 |
{"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
| 2024-08-16T15:21:26 |
9960205087758255569338593025627770302102602247680125050076190863498834509397970281678785388918459857358733677619518875194322467211811433260381621121456501
|
PO_9960205087758255569338593
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_interstitials_FCC2_interOh_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
12892272766811554552860241828134381029450649710933723729390003312386626755434336491480152367477309877325844930427349190143679413916469705930931840811538725
|
CO_1289227276681155455286024
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
7.468900203704834,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.3125770092010498,
5.423104763031006,
1.2053660154342651
],
[
6.294445991516113,
5.2893829345703125,
4.1574201583862305
],
[
6.140503883361816,
3.6037559509277344,
0.33901700377464294
],
[
7.12572717666626,
2.5344159603118896,
3.5821590423583984
],
[
2.5596001148223877,
2.230017900466919,
4.459702968597412
],
[
2.9503579139709473,
5.083746910095215,
0.7729219794273376
],
[
3.748641014099121,
2.850275993347168,
0.6769639849662781
],
[
3.5538299083709717,
1.0122950077056885,
2.4811630249023438
],
[
0.6647899746894836,
2.2477080821990967,
0.41458699107170105
],
[
1.2407859563827515,
0.7673839926719666,
3.176408052444458
],
[
1.854699969291687,
3.354835033416748,
2.3380239009857178
],
[
0.9361000061035156,
4.284091949462891,
4.533352851867676
],
[
5.799467086791992,
1.2881439924240112,
1.2167470455169678
],
[
4.834334850311279,
1.8167699575424194,
4.576315879821777
],
[
4.964943885803223,
4.860795021057129,
1.7469300031661987
],
[
3.897735118865967,
5.0610527992248535,
4.5400800704956055
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3308552079354792912312322662225232299644919883496422424500862485567700921480870661691135919270225605398615227648674896469130777900830647149988715737916513
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.12354908138513565,
-0.3879336416721344,
-0.2637699842453003
],
[
0.004203400108963251,
0.6172621846199036,
-0.3898468017578125
],
[
0.6072002649307251,
-0.4952648878097534,
-1.4323136806488037
],
[
-0.46266844868659973,
-0.08254086971282959,
-0.10338210314512253
],
[
-0.7069029808044434,
0.4463706612586975,
0.004766399972140789
],
[
-2.4243924617767334,
0.5907376408576965,
0.845463752746582
],
[
0.06020965054631233,
-0.11887948960065842,
0.7073990106582642
],
[
0.2934991419315338,
0.3571608364582062,
0.21088919043540955
],
[
0.19550052285194397,
-0.3948221504688263,
0.07075794041156769
],
[
-0.40269210934638977,
-0.7078922986984253,
-0.21939262747764587
],
[
-0.04901361092925072,
0.06387849897146225,
0.007504989858716726
],
[
0.894981861114502,
0.2754392921924591,
0.7098424434661865
],
[
0.20685485005378723,
0.35566818714141846,
0.04699278995394707
],
[
1.1489076614379883,
-0.575157642364502,
-0.31349289417266846
],
[
0.45724958181381226,
0.1913468986749649,
1.7250688076019287
],
[
0.30212506651878357,
-0.1352085918188095,
-1.6038227081298828
]
] | null |
[
[
-6.843939781188965,
-1.765841007232666,
-1.7126729488372803
],
[
-1.765841007232666,
-12.595887184143066,
3.786329984664917
],
[
-1.7126729488372803,
3.786329984664917,
-10.758996963500977
]
] | true | null | null | -52.425411 | null | 0.983901 | 2.634665 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:21:28 |
7540830083551456064094625610657652489789333713950678689502121090521544793133752317260756341602793308710440589768451716133815048705282905744874722148469493
|
PO_7540830083551456064094625
|
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
|
MD_2235029950651867963297679
| null |
[
"Cu_iter1_4_mp-998890_elastic_B222_dist03_0_1400_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6237564128837166059506497570047982988860237954140879291479138869368586851753019253526822957557887988601051953723755191874816669021514302472624555876144017
|
CO_6237564128837166059506497
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.2627260088920593,
0.2573310136795044,
0.23497599363327026
],
[
0.2716970145702362,
0.2609589993953705,
2.8655879497528076
],
[
0.26774299144744873,
2.850788116455078,
0.24616000056266785
],
[
0.2572369873523712,
2.8456380367279053,
2.8501720428466797
],
[
2.861025094985962,
0.2613140046596527,
0.2632940113544464
],
[
2.853348970413208,
0.2551339864730835,
2.8360579013824463
],
[
2.8571059703826904,
2.8451409339904785,
0.2692730128765106
],
[
2.8442559242248535,
2.8475019931793213,
2.82077693939209
],
[
1.5572509765625,
1.5594470500946045,
1.5595910549163818
],
[
1.572862982749939,
1.5610840320587158,
4.138415813446045
],
[
1.5498030185699463,
4.139951229095459,
1.5498780012130737
],
[
1.5593379735946655,
4.13712215423584,
4.133922100067139
],
[
4.157712936401367,
1.55062997341156,
1.5475490093231201
],
[
4.138002872467041,
1.545928955078125,
4.134589195251465
],
[
4.161838054656982,
4.148334980010986,
1.5360349416732788
],
[
4.146481037139893,
4.151138782501221,
4.144172191619873
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2653259448770412101283127212353683176708461223642655860439600522639029286740304805010283390092367222616807806423910535755100305782675906423397513917870626
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.21441605687141418,
-0.28386351466178894,
-0.21998582780361176
],
[
-0.582811713218689,
-0.5178861618041992,
-0.24309514462947845
],
[
-0.5685023665428162,
-0.11497441679239273,
-0.5096619129180908
],
[
-0.6160510182380676,
0.1292828470468521,
0.09594955295324326
],
[
-0.24553902447223663,
-0.5628093481063843,
-0.5474882125854492
],
[
0.09495697915554047,
-0.621127724647522,
0.06685756146907806
],
[
0.0860457718372345,
0.18023954331874847,
-0.765861988067627
],
[
0.5370411276817322,
0.2858949899673462,
0.43019357323646545
],
[
-0.35454070568084717,
-0.3858278691768646,
-0.38155487179756165
],
[
-0.06664638221263885,
-0.12371943891048431,
0.6130973100662231
],
[
-0.15743914246559143,
0.76105135679245,
-0.17299622297286987
],
[
0.20743465423583984,
0.5082385540008545,
0.629912793636322
],
[
0.6719074845314026,
-0.13373151421546936,
-0.010740970261394978
],
[
0.45907339453697205,
0.2139301747083664,
0.5113019943237305
],
[
0.5092772245407104,
0.4969955086708069,
0.2226935476064682
],
[
0.24016976356506348,
0.17022162675857544,
0.2843553125858307
]
] | null |
[
[
76.63298034667969,
0.08402299880981445,
0.10910400003194809
],
[
0.08402299880981445,
76.6047134399414,
0.08368600159883499
],
[
0.10910400003194809,
0.08368600159883499,
76.62157440185547
]
] | true | null | null | -48.977863 | null | 0.693978 | 0.835539 |
{"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
| 2024-08-16T15:21:38 |
8486425924139824945411512972714617125425978482338649555845410804502748017990800680509424252082408869059074116481443641763529968108613629633092947665871230
|
PO_8486425924139824945411512
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_5_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2888750871638585708265181560097586651317588948312532582274018471457382093085104965552162197225884748122049138835327970216719957576964116887027041011031293
|
CO_2888750871638585708265181
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.13286200165748596,
0.0842600017786026,
4.202230930328369
],
[
0.1825689971446991,
0.04467599838972092,
12.49506664276123
],
[
1.2984460592269897,
2.2368850708007812,
4.237905979156494
],
[
1.3473149538040161,
2.2402091026306152,
12.520275115966797
],
[
1.3283389806747437,
-2.058556079864502,
4.2214250564575195
],
[
1.3514059782028198,
-2.0587899684906006,
12.532571792602539
],
[
2.539747953414917,
0.1060359999537468,
4.201870918273926
],
[
2.5330820083618164,
0.08005700260400772,
12.57327938079834
],
[
1.4130619764328003,
-0.6876170039176941,
6.257802963256836
],
[
1.380331039428711,
-0.7309600114822388,
14.236698150634766
],
[
2.6020820140838623,
1.4436290264129639,
6.323665142059326
],
[
2.550503969192505,
1.4939290285110474,
14.18537712097168
],
[
2.592600107192993,
-2.8778328895568848,
6.266993045806885
],
[
2.7063710689544678,
-2.758557081222534,
14.18845272064209
],
[
3.79972505569458,
-0.7363319993019104,
6.318419933319092
],
[
3.8372750282287598,
-0.6691669821739197,
14.176748275756836
],
[
0.116566002368927,
0.03539999946951866,
0.5519139766693115
],
[
0.11067099869251251,
0.026517000049352646,
8.410847663879395
],
[
1.2653039693832397,
2.133855104446411,
0.5469989776611328
],
[
1.322389006614685,
2.1765999794006348,
8.398624420166016
],
[
1.376263976097107,
-2.1218409538269043,
0.5399659872055054
],
[
1.310811996459961,
-2.0797879695892334,
8.435856819152832
],
[
2.514120101928711,
0.05728700011968613,
0.40900200605392456
],
[
2.5380489826202393,
0.04019099846482277,
8.339749336242676
],
[
1.3835649490356445,
0.8244670033454895,
2.189846992492676
],
[
1.4468870162963867,
0.8093370199203491,
10.414933204650879
],
[
2.606462001800537,
2.919624090194702,
2.191864013671875
],
[
2.574700117111206,
2.9741060733795166,
10.460694313049316
],
[
2.6093358993530273,
-1.3298419713974,
2.201807975769043
],
[
2.558324098587036,
-1.3453119993209839,
10.51938533782959
],
[
3.8137409687042236,
0.7677059769630432,
2.2180678844451904
],
[
3.805798053741455,
0.8308489918708801,
10.498050689697266
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10399413701955433099039711108125384014243935692476330195690449701061918661941306488089936967534313833672641690515190484137468226618878654812367490170101428
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.6811819076538086,
-0.335733562707901,
0.7329102158546448
],
[
2.558319091796875,
0.8849117755889893,
-5.5779619216918945
],
[
0.6696953773498535,
-2.7865066528320312,
0.5054460167884827
],
[
-0.3623928427696228,
-3.9443423748016357,
-6.991997718811035
],
[
-0.12274622917175293,
2.895143985748291,
0.45665884017944336
],
[
1.2684335708618164,
1.9026939868927002,
-5.393725395202637
],
[
-2.6568551063537598,
-0.1644815057516098,
0.6004745364189148
],
[
-1.9542001485824585,
0.09749603271484375,
-4.816278457641602
],
[
2.2659170627593994,
-0.47142690420150757,
0.2279362827539444
],
[
0.8066474795341492,
0.018363069742918015,
-5.727111339569092
],
[
-0.08664514124393463,
-2.5179474353790283,
-0.06725896894931793
],
[
-0.7973911762237549,
-2.408299446105957,
-3.9920804500579834
],
[
-0.04762231931090355,
3.1749041080474854,
0.5489970445632935
],
[
-1.9148708581924438,
1.3608442544937134,
-5.285950660705566
],
[
-2.4989194869995117,
0.5915844440460205,
-0.03694977983832359
],
[
-3.1908507347106934,
2.2005913257598877,
-3.847486972808838
],
[
3.2558648586273193,
-0.19820645451545715,
3.3997557163238525
],
[
2.72643780708313,
0.6482130289077759,
-0.4610987603664398
],
[
2.8460123538970947,
-1.127725601196289,
3.728667974472046
],
[
-0.21550866961479187,
-2.7601258754730225,
-0.05801410973072052
],
[
-0.11277346312999725,
3.095757246017456,
4.072787284851074
],
[
0.44124364852905273,
2.325190544128418,
-0.3299703896045685
],
[
-0.44802325963974,
0.37635350227355957,
7.815749168395996
],
[
-2.569702625274658,
-0.011500650085508823,
0.13691197335720062
],
[
3.1779932975769043,
-1.2800617218017578,
4.4573869705200195
],
[
1.7147842645645142,
0.11054419726133347,
0.06405177712440491
],
[
0.7698177695274353,
-4.097026824951172,
5.4488091468811035
],
[
0.11413633823394775,
-2.9684107303619385,
-0.17194832861423492
],
[
-2.122976064682007,
3.683468818664551,
5.532986164093018
],
[
0.3364320993423462,
2.8427484035491943,
-0.660936176776886
],
[
-3.928858757019043,
-0.3473421335220337,
6.040067672729492
],
[
-2.6035709381103516,
-0.7874385118484497,
-0.3520456552505493
]
] | null |
[
[
181.2717742919922,
4.838350772857666,
2.260694980621338
],
[
4.838350772857666,
203.91900634765625,
0.310247004032135
],
[
2.260694980621338,
0.310247004032135,
205.36236572265625
]
] | true | null | null | -82.111198 | null | 4.349187 | 8.035994 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:05 |
8646580024646252555260411145773285181893342362279823149798669072314712087593999567179064061479880785636945931320285446324973623369818347985594001373724361
|
PO_8646580024646252555260411
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_7_5"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
1735220601751725628984143436720171702422825077797609762678905513054938616282831857166861568047008247999532638913519106486338169934302337931119726613931617
|
CO_1735220601751725628984143
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.1989459991455078,
0.18085800111293793,
0.19124700129032135
],
[
0.11245500296354294,
0.13312500715255737,
3.624238967895508
],
[
0.13730700314044952,
3.6403329372406006,
0.14278799295425415
],
[
0.09198600053787231,
3.6871299743652344,
3.660489082336426
],
[
3.6521871089935303,
0.13607299327850342,
0.1746550053358078
],
[
3.6632421016693115,
0.11352799832820892,
3.702436923980713
],
[
3.6918981075286865,
3.636444091796875,
0.1008559986948967
],
[
3.654561996459961,
3.7066431045532227,
3.7066218852996826
],
[
0.09319300204515457,
1.8598999977111816,
1.8664209842681885
],
[
0.11343999952077866,
1.8297200202941895,
5.399184226989746
],
[
0.17424599826335907,
5.402655124664307,
1.9089759588241577
],
[
0.21221500635147095,
5.360519886016846,
5.347569942474365
],
[
3.6243391036987305,
1.8396129608154297,
1.8673110008239746
],
[
3.7016398906707764,
1.8845479488372803,
5.456523895263672
],
[
3.6860671043395996,
5.479558944702148,
1.8486499786376953
],
[
3.6806089878082275,
5.3887038230896,
5.40300178527832
],
[
1.845993995666504,
0.1354449987411499,
1.8872120380401611
],
[
1.8450380563735962,
0.17603500187397003,
5.400421142578125
],
[
1.8693410158157349,
3.698923110961914,
1.874614953994751
],
[
1.8310110569000244,
3.6502339839935303,
5.465144157409668
],
[
5.372013092041016,
0.1042810007929802,
1.8610459566116333
],
[
5.38726806640625,
0.187732994556427,
5.329408168792725
],
[
5.471889972686768,
3.6531519889831543,
1.857084035873413
],
[
5.414068222045898,
3.687417984008789,
5.400962829589844
],
[
1.8907389640808105,
1.8613109588623047,
0.10051500052213669
],
[
1.8830369710922241,
1.814864993095398,
3.7124810218811035
],
[
1.889348030090332,
5.410556793212891,
0.10875199735164642
],
[
1.897109031677246,
5.425107002258301,
3.667090892791748
],
[
5.373671054840088,
1.8380299806594849,
0.1652899980545044
],
[
5.428884029388428,
1.9009499549865723,
3.7010550498962402
],
[
5.374955177307129,
5.402109146118164,
0.13568100333213806
],
[
5.38679313659668,
5.389005184173584,
3.6805200576782227
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9687737072669597395733602546122902258581117395869354036939216533779540415411209926835620228865263689743793040237668620611201628653036772812134419059348516
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.764866352081299,
5.825018882751465,
6.298929691314697
],
[
7.817410469055176,
7.636215686798096,
-0.6767014265060425
],
[
7.018009185791016,
-0.8274235129356384,
7.435452938079834
],
[
5.033695697784424,
-1.171019434928894,
-0.6348374485969543
],
[
-0.9048013687133789,
7.288937091827393,
5.018138885498047
],
[
-0.5760362148284912,
4.4436211585998535,
-1.125669002532959
],
[
-1.1070430278778076,
0.06880749762058258,
4.7435102462768555
],
[
-0.5024845600128174,
-0.9655139446258545,
-0.9280828237533569
],
[
4.523168563842773,
0.4939212203025818,
1.2296823263168335
],
[
7.574802875518799,
2.361612319946289,
-6.448551654815674
],
[
6.190130233764648,
-7.286886215209961,
-0.047936588525772095
],
[
5.81862211227417,
-5.900210857391357,
-6.076510429382324
],
[
-0.16019734740257263,
0.9198090434074402,
0.8809778690338135
],
[
-1.2695872783660889,
0.1861949861049652,
-5.0403876304626465
],
[
-1.8205652236938477,
-5.698602676391602,
1.7115674018859863
],
[
-1.462572693824768,
-6.316931247711182,
-6.494181156158447
],
[
1.3285868167877197,
4.007620334625244,
0.49738162755966187
],
[
1.900158166885376,
6.668708324432373,
-7.782555103302002
],
[
0.6802195906639099,
-0.8235055804252625,
0.451509028673172
],
[
1.5697906017303467,
-0.758198618888855,
-4.90608549118042
],
[
-5.975432872772217,
7.619125843048096,
1.211930274963379
],
[
-6.779471397399902,
5.859125137329102,
-5.60987663269043
],
[
-5.215309143066406,
-0.1691344976425171,
0.8844286203384399
],
[
-7.27612829208374,
-1.5336686372756958,
-7.23392391204834
],
[
0.4008094370365143,
1.0925750732421875,
4.692320823669434
],
[
0.34447988867759705,
1.2412583827972412,
-0.8440669775009155
],
[
1.1517773866653442,
-7.482021331787109,
8.027617454528809
],
[
0.38787853717803955,
-4.02994441986084,
-0.49666741490364075
],
[
-6.374338150024414,
1.4818589687347412,
6.903087615966797
],
[
-4.611596584320068,
0.601283073425293,
-1.6864961385726929
],
[
-5.879790782928467,
-7.435057640075684,
7.278236389160156
],
[
-7.590506553649902,
-7.406296730041504,
-1.2393559217453003
]
] | null |
[
[
208.8863067626953,
3.118786096572876,
0.32861998677253723
],
[
3.118786096572876,
207.96629333496094,
-1.4294780492782593
],
[
0.32861998677253723,
-1.4294780492782593,
208.53382873535156
]
] | true | null | null | -77.327309 | null | 7.151229 | 11.950931 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:38 |
8663801966113063821165700587293873715226354269279430185830732937969391470295880068100568514712910699223174631515173242216937898221395397686073249382697417
|
PO_8663801966113063821165700
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_11_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
4185545229786162391919223283498533637307595506009391750795011970640739980700408323270129603619167429435054673822295585359033842079894658775981889983970427
|
CO_4185545229786162391919223
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.021716117858887,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.5003119707107544,
5.054062843322754,
5.548338890075684
],
[
0.5983759760856628,
0.116457000374794,
3.559767007827759
],
[
0.4416320025920868,
3.0875439643859863,
0.7871230244636536
],
[
0.6064350008964539,
2.161626100540161,
2.7217509746551514
],
[
2.4975950717926025,
5.598593235015869,
4.947834014892578
],
[
2.6480960845947266,
0.7667379975318909,
2.966219902038574
],
[
2.461987018585205,
3.6921610832214355,
0.13377100229263306
],
[
2.579056978225708,
2.722529888153076,
2.1626200675964355
],
[
1.7048310041427612,
1.3068890571594238,
0.7692819833755493
],
[
1.7560689449310303,
2.0893030166625977,
4.509921073913574
],
[
1.7322880029678345,
5.043950080871582,
1.5984879732131958
],
[
1.8204779624938965,
4.135425090789795,
3.6192450523376465
],
[
3.806757926940918,
0.6370180249214172,
1.2502399682998657
],
[
3.7840349674224854,
1.5344059467315674,
5.02813196182251
],
[
3.768657922744751,
4.473970890045166,
2.194917917251587
],
[
3.7652390003204346,
3.54179310798645,
4.164812088012695
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7570716013518130163444195800891851712611481663088642344762006296112371564536318536013135203477425420390182641724933460645939171819588099299429662540756020
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.0010247400496155024,
-1.1805839538574219,
-0.20652371644973755
],
[
0.09704090654850006,
1.449172019958496,
-0.040058959275484085
],
[
0.4914426803588867,
-1.169472098350525,
-1.8809698820114136
],
[
-1.0405224561691284,
-0.7745907306671143,
-0.21622414886951447
],
[
0.3047628700733185,
1.4446955919265747,
0.9588213562965393
],
[
-1.3698861598968506,
-0.36612874269485474,
1.5598766803741455
],
[
0.001964760012924671,
-1.8370962142944336,
0.442761093378067
],
[
0.11714808642864227,
0.41769275069236755,
-1.0736008882522583
],
[
2.037877082824707,
0.04681605100631714,
-0.6523846387863159
],
[
0.7153213024139404,
0.916038990020752,
-0.016526829451322556
],
[
0.6006286144256592,
0.10750418156385422,
0.6260082125663757
],
[
-1.412557601928711,
-1.3038076162338257,
-1.0468989610671997
],
[
-1.4228005409240723,
1.4465298652648926,
0.018732989206910133
],
[
0.13174471259117126,
1.1403454542160034,
0.44114649295806885
],
[
-0.6487110257148743,
0.11385668069124222,
0.6307194232940674
],
[
1.3953814506530762,
-0.45219334959983826,
0.4558461904525757
]
] | null |
[
[
118.75518798828125,
-0.4852310121059418,
-2.062877893447876
],
[
-0.4852310121059418,
117.86157989501953,
0.08142799884080887
],
[
-2.062877893447876,
0.08142799884080887,
117.56454467773438
]
] | true | null | null | -37.704346 | null | 1.576499 | 2.26875 |
{"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
| 2024-08-16T14:14:27 |
9585410342154006968450759748495602031237746087312326170713511098864850079622652123479865198287532261492338191365829435625289032845776291547060520974641023
|
PO_9585410342154006968450759
|
{"materials-project-id": "mp-998890", "temperature": 350, "hash": "5096852878689515016501519137647041277318562615957346898746705246862001292625955660385283619557475362347468767434788720605015326195582311326854336345634479", "id": "MD_5096852878689515016501519"}
|
MD_5096852878689515016501519
| null |
[
"Cu_iter3_4_mp-998890_elastic_B222_dist03_1_350_5"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
2356030580545525993297151505016488267664948239851890557022502494471965866084895308261316299554118151531140938121954259620486987394803442617685000469584964
|
CO_2356030580545525993297151
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.021716117858887,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
3.724306106567383,
5.2329301834106445,
1.2475130558013916
],
[
0.5173130035400391,
1.5614540576934814,
2.083369016647339
],
[
4.0002360343933105,
4.53536319732666,
4.913467884063721
],
[
0.6117110252380371,
2.3848719596862793,
4.123734951019287
],
[
1.7419220209121704,
0.5187550187110901,
4.364100933074951
],
[
2.1627140045166016,
3.965296983718872,
3.6534130573272705
],
[
2.0341029167175293,
1.2555619478225708,
0.7472410202026367
],
[
2.4985949993133545,
3.4902570247650146,
1.5407589673995972
],
[
1.6876850128173828,
5.541814804077148,
2.239480972290039
],
[
2.63388991355896,
1.9581040143966675,
2.9863131046295166
],
[
1.7704999446868896,
4.860628128051758,
0.17956699430942535
],
[
2.65549898147583,
2.7559731006622314,
5.263501167297363
],
[
0.5766260027885437,
3.0789740085601807,
0.700721025466919
],
[
3.888911008834839,
0.9895139932632446,
5.622014045715332
],
[
0.22635099291801453,
3.741694927215576,
2.792185068130493
],
[
3.7414910793304443,
0.091280996799469,
3.5050859451293945
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1480845479818481429998902504201201052150879709868556200258691328857587205381765419833363042795046350586514138311311138761334170649158130442845820877450329
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.3984254002571106,
0.3972506523132324,
1.8944242000579834
],
[
-2.317213773727417,
-0.06029447913169861,
1.2656769752502441
],
[
-0.8007798194885254,
-3.0428507328033447,
1.6407185792922974
],
[
0.7622337937355042,
-2.3714168071746826,
4.287349224090576
],
[
0.6498928070068359,
-0.11548677086830139,
-0.003090349957346916
],
[
0.053368281573057175,
3.380171537399292,
1.55454421043396
],
[
0.3163541257381439,
-0.2911246120929718,
0.6509697437286377
],
[
-0.18524833023548126,
-2.087061882019043,
1.0092862844467163
],
[
0.966863751411438,
-1.2730951309204102,
2.0675179958343506
],
[
-0.9150726199150085,
-1.3739274740219116,
0.43997853994369507
],
[
1.4756454229354858,
0.5858334302902222,
-1.843986988067627
],
[
-0.12325111776590347,
0.46917882561683655,
-1.7676910161972046
],
[
-1.1086357831954956,
0.050320420414209366,
-2.5014431476593018
],
[
2.175859212875366,
0.1636935919523239,
-1.9060286283493042
],
[
-0.31504765152931213,
3.031357765197754,
-3.097890853881836
],
[
-1.033752202987671,
2.5364153385162354,
-3.690676212310791
]
] | null |
[
[
105.22504425048828,
-4.09345006942749,
0.12092199921607971
],
[
-4.09345006942749,
126.8868637084961,
-30.10390281677246
],
[
0.12092199921607971,
-30.10390281677246,
130.9536895751953
]
] | true | null | null | -36.430252 | null | 2.735922 | 4.958425 |
{"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
| 2024-08-16T14:49:48 |
4780836272247445774376142111858200638183999028521190628163402492490842565297942087873088784920278101064474373975576787151137441724189045214727811523827326
|
PO_4780836272247445774376142
|
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
|
MD_2235029950651867963297679
| null |
[
"Cu_iter1_4_mp-998890_elastic_B222_dist03_1_1400_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
10176625045695249854049189774130281911066248468276828817659049030324319833255339802074521450526784422303617941325590127807666618378414088638947581275117640
|
CO_1017662504569524985404918
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu31
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 31 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.19880999624729156,
0.05405699834227562,
3.6309900283813477
],
[
0.0012240000069141388,
3.752126932144165,
0.15021200478076935
],
[
0.08045399934053421,
3.7326409816741943,
3.733074903488159
],
[
3.8039259910583496,
0.12644200026988983,
0.05765200033783913
],
[
3.862730026245117,
0.08167000114917755,
3.737699031829834
],
[
3.743813991546631,
3.719222068786621,
0.046505000442266464
],
[
3.6517341136932373,
3.745042085647583,
3.788904905319214
],
[
0.09807699918746948,
1.941707968711853,
1.9189209938049316
],
[
0.03556400164961815,
1.906730055809021,
5.593396186828613
],
[
7.231155872344971,
5.516513824462891,
1.871364951133728
],
[
0.11955299973487854,
5.4224629402160645,
5.490575790405273
],
[
3.824713945388794,
1.9329370260238647,
1.9053210020065308
],
[
3.677799940109253,
1.92249596118927,
5.521749019622803
],
[
3.6455531120300293,
5.565179824829102,
1.9479949474334717
],
[
3.7081298828125,
5.593165874481201,
5.589292049407959
],
[
1.95796799659729,
0.21960599720478058,
1.849668025970459
],
[
1.926885962486267,
0.14173099398612976,
5.535067081451416
],
[
1.875707983970642,
3.586582899093628,
1.9402769804000854
],
[
1.905140995979309,
3.786447048187256,
5.473011016845703
],
[
5.455712795257568,
0.0845390036702156,
1.9115480184555054
],
[
5.562187194824219,
0.166143998503685,
5.506258010864258
],
[
5.518959045410156,
3.7205328941345215,
1.9239020347595215
],
[
5.551143169403076,
3.7471189498901367,
5.517116069793701
],
[
1.8521779775619507,
1.9033700227737427,
7.237372875213623
],
[
1.9410419464111328,
1.9872499704360962,
3.727263927459717
],
[
1.7858790159225464,
5.5187859535217285,
0.07637599855661392
],
[
1.8691329956054688,
5.504630088806152,
3.6229019165039062
],
[
5.634984016418457,
1.812587022781372,
0.18821099400520325
],
[
5.624051094055176,
1.8729519844055176,
3.7637100219726562
],
[
5.5780439376831055,
5.615332126617432,
0.06577499955892563
],
[
5.5650248527526855,
5.520157814025879,
3.703078031539917
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3881642759668226181392467144320066271938443761566726133263304079734223721485707355899622093244325543329931285467687271979627535306860864073882151049951162
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.3498503565788269,
0.31619489192962646,
0.39433997869491577
],
[
0.45440474152565,
-0.3024347722530365,
-0.32457733154296875
],
[
0.020593980327248573,
-0.2687714993953705,
-0.24867719411849976
],
[
-0.6383861899375916,
0.001067599980160594,
0.19380539655685425
],
[
-1.0127453804016113,
0.17427483201026917,
0.04643702879548073
],
[
-0.10041649639606476,
0.07317371666431427,
0.33116447925567627
],
[
0.7550015449523926,
0.1027122288942337,
-0.44171708822250366
],
[
-0.0003008299972862005,
-0.46951377391815186,
-0.0028631999157369137
],
[
0.529540479183197,
0.008340359665453434,
-0.26828524470329285
],
[
0.6958400011062622,
0.31805580854415894,
0.04561036080121994
],
[
-0.15344557166099548,
1.0123933553695679,
0.13789211213588715
],
[
-0.5127704739570618,
0.05619417876005173,
0.058791808784008026
],
[
0.48000696301460266,
0.03136910870671272,
0.061857059597969055
],
[
0.20536911487579346,
-0.34849196672439575,
-0.5363459587097168
],
[
0.03479272127151489,
-0.19626733660697937,
-0.29778793454170227
],
[
-0.08938028663396835,
-0.3649424612522125,
0.013926450163125992
],
[
-0.31008175015449524,
-0.4018736183643341,
-0.20491011440753937
],
[
0.34212803840637207,
0.7836049795150757,
-0.6482319235801697
],
[
-0.06494315713644028,
-0.3372479975223541,
0.5913010239601135
],
[
0.7175306677818298,
-0.11909683793783188,
0.03720540180802345
],
[
0.3012342154979706,
-0.5444179177284241,
0.2215832620859146
],
[
-0.31276842951774597,
0.10186111927032471,
0.052666958421468735
],
[
-0.3805652856826782,
-0.21935735642910004,
0.15601536631584167
],
[
0.12074092775583267,
0.1868652105331421,
0.5075390338897705
],
[
-0.26420819759368896,
-0.8232226371765137,
0.17464052140712738
],
[
0.4260734021663666,
0.26311248540878296,
0.35932910442352295
],
[
0.14763599634170532,
0.37205466628074646,
0.2287343591451645
],
[
-0.263177752494812,
0.32592448592185974,
-0.5359109044075012
],
[
-0.35927414894104004,
0.3247060775756836,
-0.3107426166534424
],
[
-0.16307859122753143,
-0.11093085259199142,
-0.02001361921429634
],
[
-0.2552182674407959,
0.05484189838171005,
0.2252081334590912
]
] | null |
[
[
1.090211033821106,
0.5900120139122009,
-0.1309169977903366
],
[
0.5900120139122009,
0.8719249963760376,
0.24077999591827393
],
[
-0.1309169977903366,
0.24077999591827393,
2.190376043319702
]
] | true | null | null | -113.638283 | null | 0.600785 | 1.072983 |
{"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
| 2024-08-16T14:37:40 |
10918355708099766535827700814873749707360807601737493712345138042539348291793330926212176990341257420879094719186173141902856003206186965647110076993197007
|
PO_1091835570809976653582770
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_vacancies_Vac_0_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
4305638331005831599214933994689659959070015421692163587304807636671821292439664663184691807518453313461633575815079735353528391202606772604374624996246559
|
CO_4305638331005831599214933
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
9.415281295776367
]
] |
[
[
0.2078859955072403,
0.23565199971199036,
9.36739730834961
],
[
0.2689720094203949,
0.2464050054550171,
3.7309141159057617
],
[
0.12995299696922302,
3.682939052581787,
9.400833129882812
],
[
0.1506969928741455,
3.6861391067504883,
3.702040910720825
],
[
3.646672010421753,
0.11833299696445465,
9.397467613220215
],
[
3.6318740844726562,
0.17491599917411804,
3.7051761150360107
],
[
3.6842470169067383,
3.697561025619507,
0.08282399922609329
],
[
3.6812379360198975,
3.6272170543670654,
3.711669921875
],
[
0.19437600672245026,
1.8594820499420166,
1.8218309879302979
],
[
0.14183199405670166,
1.8400570154190063,
5.569896221160889
],
[
0.25692299008369446,
5.326223850250244,
1.8741439580917358
],
[
0.243258997797966,
5.285788059234619,
5.601914882659912
],
[
3.6586809158325195,
1.8618199825286865,
1.8695119619369507
],
[
3.6422359943389893,
1.8326339721679688,
5.506188869476318
],
[
3.6498799324035645,
5.362256050109863,
1.8767110109329224
],
[
3.67405104637146,
5.412530899047852,
5.55850076675415
],
[
1.895279049873352,
0.1844799965620041,
1.8540409803390503
],
[
1.8632069826126099,
0.15089799463748932,
5.543172836303711
],
[
1.8508750200271606,
3.6505210399627686,
1.8293540477752686
],
[
1.885462999343872,
3.673764944076538,
5.541656017303467
],
[
5.285219192504883,
0.2301200032234192,
1.8770819902420044
],
[
5.328367233276367,
0.20045199990272522,
5.572775840759277
],
[
5.4028730392456055,
3.640394926071167,
1.8653279542922974
],
[
5.406229019165039,
3.654737949371338,
5.551583766937256
],
[
1.8757129907608032,
1.8969199657440186,
0.017666999250650406
],
[
1.888880968093872,
1.9076189994812012,
3.653752088546753
],
[
1.881492018699646,
5.3989338874816895,
0.002862999914214015
],
[
1.8673930168151855,
5.349414825439453,
3.669969081878662
],
[
5.365969181060791,
1.8901280164718628,
0.031053999438881874
],
[
5.380778789520264,
1.8939419984817505,
3.656461000442505
],
[
5.314271926879883,
5.3076629638671875,
0.015015999786555767
],
[
5.296019077301025,
5.334214210510254,
3.6806209087371826
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11967766517652191700722731575613802354451214432087164336955971495514185039586040555845285969016187950503563945367546686813706292490842853869897295367485587
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.330434799194336,
1.171409010887146,
-1.3672351837158203
],
[
0.8435816764831543,
1.286468267440796,
0.11490142345428467
],
[
2.366149425506592,
-0.8506069779396057,
-1.4294828176498413
],
[
2.7456493377685547,
-0.9912675023078918,
0.404287189245224
],
[
-0.25294187664985657,
2.3911726474761963,
-1.2297508716583252
],
[
-0.6976370215415955,
2.47231388092041,
0.2636988162994385
],
[
-0.7483828663825989,
-0.7722222208976746,
-0.6371433734893799
],
[
-0.7237163782119751,
-0.28956693410873413,
0.24808642268180847
],
[
2.2998228073120117,
0.6178203821182251,
-0.06704741716384888
],
[
2.1723594665527344,
1.0770912170410156,
1.1614130735397339
],
[
0.8806577920913696,
-1.2201029062271118,
-0.6309652924537659
],
[
1.108316421508789,
-0.9910758137702942,
1.3264271020889282
],
[
-0.719788670539856,
0.9002377986907959,
-0.49796777963638306
],
[
-0.29044321179389954,
0.6710397601127625,
0.5344827175140381
],
[
-0.7483161687850952,
-2.5640246868133545,
-0.3049967885017395
],
[
-0.8634273409843445,
-2.3962700366973877,
1.2951855659484863
],
[
0.7225165367126465,
2.4374120235443115,
-0.40264901518821716
],
[
0.7164093852043152,
1.967167854309082,
1.2865222692489624
],
[
0.8356179594993591,
-0.6082402467727661,
-0.18119187653064728
],
[
0.5843417644500732,
-0.7343736290931702,
0.3423309624195099
],
[
-0.87018883228302,
1.3713421821594238,
-0.5913499593734741
],
[
-1.182590126991272,
1.343557357788086,
1.3499579429626465
],
[
-2.5652694702148438,
-0.46257808804512024,
-0.3114086985588074
],
[
-2.3877906799316406,
-0.7300869822502136,
1.3401952981948853
],
[
0.5925837755203247,
0.40068867802619934,
-0.5399702787399292
],
[
0.439942330121994,
0.6937804222106934,
0.6003798246383667
],
[
0.11587023735046387,
-2.233764171600342,
-1.2974501848220825
],
[
1.1011841297149658,
-2.548011541366577,
0.5952239632606506
],
[
-2.177098035812378,
0.4518502652645111,
-1.4125752449035645
],
[
-2.23933744430542,
0.36110353469848633,
0.6953524351119995
],
[
-1.2341587543487549,
-0.8367390036582947,
-1.3053758144378662
],
[
-1.1502254009246826,
-1.3962818384170532,
0.645484447479248
]
] | null |
[
[
83.55692291259766,
0.3540099859237671,
-0.16126100718975067
],
[
0.3540099859237671,
83.01368713378906,
0.369159996509552
],
[
-0.16126100718975067,
0.369159996509552,
39.31237030029297
]
] | true | null | null | -101.928474 | null | 2.066572 | 2.946973 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:01:33 |
6466718077672353904775344783727125546438026863222115492452905695030020726252923394600385974534882956834844782276454813752190529222938765672036044545587793
|
PO_6466718077672353904775344
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_4_12"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
5923863329369441877014592317119208051910101781589104344409741149200848177761521742424449049741669020281566327278193194616550973907927681397006372052129101
|
CO_5923863329369441877014592
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.12676699459552765,
0.11088400334119797,
0.010770999826490879
],
[
0.17708200216293335,
0.001429000054486096,
3.6989340782165527
],
[
0.056393999606370926,
3.7272579669952393,
0.04775200039148331
],
[
0.15538999438285828,
3.722404956817627,
3.723057985305786
],
[
3.6701838970184326,
7.22445821762085,
0.06426800042390823
],
[
3.7418320178985596,
0.09230899810791016,
3.6667048931121826
],
[
3.731152057647705,
3.6826400756835938,
0.09029000252485275
],
[
3.5592880249023438,
3.6124730110168457,
3.717816114425659
],
[
0.09123499691486359,
1.8389519453048706,
1.8892459869384766
],
[
0.10793600231409073,
1.7341580390930176,
5.472042083740234
],
[
0.09010600298643112,
5.421858787536621,
1.908352017402649
],
[
0.18317699432373047,
5.531117916107178,
5.4536638259887695
],
[
3.66336989402771,
1.7774349451065063,
1.7781020402908325
],
[
3.754492998123169,
1.8297549486160278,
5.492463111877441
],
[
3.766563892364502,
5.411941051483154,
1.832044005393982
],
[
3.6285340785980225,
5.615021228790283,
5.530156135559082
],
[
1.856395959854126,
0.03461100161075592,
1.7545260190963745
],
[
1.8854199647903442,
7.208745956420898,
5.557868003845215
],
[
1.7448920011520386,
3.6289799213409424,
1.8324960470199585
],
[
1.9714579582214355,
3.5381500720977783,
5.558495044708252
],
[
5.306973934173584,
0.021128999069333076,
1.8662910461425781
],
[
5.353900909423828,
0.09995400160551071,
5.496131896972656
],
[
5.425583839416504,
3.57302188873291,
1.8908849954605103
],
[
5.368363857269287,
3.7155399322509766,
5.392298221588135
],
[
1.7258739471435547,
1.8935019969940186,
0.031156999990344048
],
[
1.9079910516738892,
1.8971140384674072,
3.635509967803955
],
[
1.9335700273513794,
5.512110233306885,
0.034818001091480255
],
[
1.8813869953155518,
5.468719959259033,
3.623616933822632
],
[
5.431964874267578,
1.8916740417480469,
0.05706600099802017
],
[
5.36030912399292,
1.8636529445648193,
3.7010650634765625
],
[
5.412217140197754,
5.454418182373047,
0.0677030012011528
],
[
5.442315101623535,
5.511570930480957,
3.6889030933380127
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10618297720165362998121578874298974128536890135143072916441388727736859888405175611579060959433693837510957251570844115511303597188807066045457129497017617
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.3798115253448486,
-1.4207971096038818,
0.9837575554847717
],
[
2.6238672733306885,
1.1680668592453003,
-0.6792669892311096
],
[
3.7979397773742676,
-0.5770955681800842,
-0.90467768907547
],
[
3.306772232055664,
-1.0296708345413208,
-0.3211950659751892
],
[
-0.1986762136220932,
0.7415522336959839,
0.05820928141474724
],
[
-1.3349502086639404,
-0.4474063813686371,
-0.049056749790906906
],
[
-0.7306274771690369,
-0.28412479162216187,
-0.26604732871055603
],
[
0.38256916403770447,
0.5997173190116882,
-0.583800733089447
],
[
3.4196300506591797,
-1.227695345878601,
0.39420872926712036
],
[
3.5971763134002686,
2.2140917778015137,
-0.4728332757949829
],
[
3.178950786590576,
0.8170685768127441,
-0.8522172570228577
],
[
2.4279944896698,
-0.514870822429657,
0.8985023498535156
],
[
-0.6630949974060059,
0.660443902015686,
0.25662150979042053
],
[
-1.1863476037979126,
0.1584736853837967,
0.4171416759490967
],
[
-1.1118687391281128,
-0.04272358864545822,
0.6102055311203003
],
[
0.21277256309986115,
-1.2529816627502441,
-0.7134366035461426
],
[
0.28535500168800354,
-0.06444256752729416,
0.7456295490264893
],
[
0.375959187746048,
1.0958648920059204,
-0.7105523347854614
],
[
1.1782108545303345,
0.23382151126861572,
-0.0525142103433609
],
[
-0.4209849536418915,
0.8445327877998352,
-0.2028380036354065
],
[
-1.1363000869750977,
0.030547259375452995,
-0.12262806296348572
],
[
-3.0116281509399414,
-1.7682905197143555,
-0.18462541699409485
],
[
-3.6212003231048584,
0.8138770461082458,
0.6061376333236694
],
[
-2.6104021072387695,
-0.28424015641212463,
1.0999441146850586
],
[
1.2646640539169312,
-0.15479810535907745,
0.26488685607910156
],
[
-0.12744499742984772,
-0.7449657320976257,
0.19609004259109497
],
[
-0.4195704162120819,
-0.8020763993263245,
0.4724879264831543
],
[
0.7394651770591736,
0.1302422136068344,
0.09053874015808105
],
[
-3.3846352100372314,
-0.07754211872816086,
-0.13421286642551422
],
[
-2.0911812782287598,
0.14111752808094025,
-0.509473979473114
],
[
-2.812795639038086,
1.3993308544158936,
-0.6679689884185791
],
[
-4.307746410369873,
-0.3596474826335907,
0.33139488101005554
]
] | null |
[
[
56.764190673828125,
-0.010230000130832195,
-0.7544419765472412
],
[
-0.010230000130832195,
56.10407257080078,
-0.11076900362968445
],
[
-0.7544419765472412,
-0.11076900362968445,
54.14904022216797
]
] | true | null | null | -111.688957 | null | 2.145999 | 4.335418 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:25:29 |
6832194150673009771879783563770498784438620610407420137044021827765389051144616239512765702618525716770078372086353763214021890434785576524035964627040940
|
PO_6832194150673009771879783
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_1_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
5402807714441375995831153667418032563595727956284119516164597345397899986834800435270946695655397691229805653544006094020142178895440633388268306859951508
|
CO_5402807714441375995831153
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.0859220027923584,
0.050680000334978104,
4.195580005645752
],
[
0.10908199846744537,
0.033702999353408813,
12.550551414489746
],
[
1.3579599857330322,
2.263792037963867,
4.2373127937316895
],
[
1.333698034286499,
2.204047918319702,
12.559709548950195
],
[
1.3146979808807373,
-2.1365349292755127,
4.182077884674072
],
[
1.3153589963912964,
-2.0836849212646484,
12.565558433532715
],
[
2.5619969367980957,
0.10019999742507935,
4.2165207862854
],
[
2.571479082107544,
0.06527700275182724,
12.554573059082031
],
[
1.34415602684021,
-0.67426997423172,
6.327395915985107
],
[
1.3450469970703125,
-0.6861810088157654,
14.47782039642334
],
[
2.6321280002593994,
1.480193018913269,
6.336182117462158
],
[
2.577497959136963,
1.4990249872207642,
14.431594848632812
],
[
2.5882630348205566,
-2.827789068222046,
6.328640937805176
],
[
2.7067298889160156,
-2.8480520248413086,
14.425116539001465
],
[
3.8168680667877197,
-0.6672350168228149,
6.358450889587402
],
[
3.8994181156158447,
-0.6819819808006287,
14.361385345458984
],
[
0.04961400106549263,
0.02413499914109707,
0.3598349988460541
],
[
0.06848999857902527,
0.06632100045681,
8.414664268493652
],
[
3.568711996078491,
-1.8123630285263062,
0.30748099088668823
],
[
1.3352760076522827,
2.2670159339904785,
8.411459922790527
],
[
1.3464970588684082,
-2.182497024536133,
0.3065280020236969
],
[
1.357301950454712,
-2.1428709030151367,
8.366623878479004
],
[
2.5668089389801025,
0.013686000369489193,
0.2895050048828125
],
[
2.565293073654175,
0.06997200101613998,
8.359663963317871
],
[
1.376168966293335,
0.8002020120620728,
2.1056909561157227
],
[
1.3829820156097412,
0.7998359799385071,
10.461570739746094
],
[
2.6392080783843994,
2.981710910797119,
2.1690919399261475
],
[
2.5962109565734863,
2.9547441005706787,
10.485583305358887
],
[
2.574428081512451,
-1.4167759418487549,
2.1647369861602783
],
[
2.6522750854492188,
-1.4059879779815674,
10.481237411499023
],
[
3.8766300678253174,
0.7531440258026123,
2.1351170539855957
],
[
3.8615379333496094,
0.7927179932594299,
10.480693817138672
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
120773386957484816914666668121647861573925642873034790815973605436932476367815306265156326585578901776739227072116628803283621346600224874279061975055184
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.671133518218994,
0.6396759748458862,
0.8688271045684814
],
[
4.050718307495117,
0.941438615322113,
-3.666234254837036
],
[
-0.7772345542907715,
-4.12308931350708,
0.3393547534942627
],
[
-0.5534543991088867,
-3.9012486934661865,
-3.168545961380005
],
[
0.8715751767158508,
4.568196773529053,
0.46639347076416016
],
[
1.2399569749832153,
2.969667911529541,
-2.4255497455596924
],
[
-4.365155220031738,
-1.0990718603134155,
0.18492406606674194
],
[
-3.704655408859253,
-0.2274324744939804,
-1.7942529916763306
],
[
3.7669432163238525,
0.30023905634880066,
-0.3566383719444275
],
[
1.9128690958023071,
-1.5261611938476562,
-21.880311965942383
],
[
-1.3227332830429077,
-3.042384386062622,
-0.5402095317840576
],
[
-10.203947067260742,
-4.4485554695129395,
-27.958738327026367
],
[
0.7078151702880859,
3.456393003463745,
-0.44879066944122314
],
[
1.6800838708877563,
5.675219535827637,
-29.453285217285156
],
[
-3.5861973762512207,
-0.24132592976093292,
-0.7212532758712769
],
[
-7.081542015075684,
2.342092990875244,
-35.905067443847656
],
[
5.5142388343811035,
-0.6990971565246582,
35.294151306152344
],
[
5.258091926574707,
-0.27856725454330444,
0.04419118911027908
],
[
-0.9780986905097961,
-5.702688217163086,
29.339815139770508
],
[
0.2835233211517334,
-4.535557270050049,
-0.11161361634731293
],
[
9.437437057495117,
4.449147701263428,
27.727340698242188
],
[
-0.2437601536512375,
4.786709785461426,
0.5387793183326721
],
[
0.02891881950199604,
1.1486297845840454,
20.29142189025879
],
[
-4.6715407371521,
-0.05604599043726921,
0.34194812178611755
],
[
4.832956790924072,
0.14333316683769226,
2.5868380069732666
],
[
4.173379898071289,
-0.9731741547584534,
-0.08213593065738678
],
[
0.08880379796028137,
-5.784904956817627,
2.70664119720459
],
[
1.0096008777618408,
-3.654003143310547,
-0.17271530628204346
],
[
-0.35403692722320557,
4.466348171234131,
3.2536518573760986
],
[
-1.4492295980453491,
4.2871270179748535,
0.01236466970294714
],
[
-5.865141868591309,
0.12337425351142883,
4.588083744049072
],
[
-4.369993209838867,
-0.004103729967027903,
0.0992424264550209
]
] | null |
[
[
260.3477478027344,
21.518665313720703,
11.786687850952148
],
[
21.518665313720703,
292.13104248046875,
-2.8440799713134766
],
[
11.786687850952148,
-2.8440799713134766,
238.9342803955078
]
] | true | null | null | -47.835991 | null | 10.839807 | 36.671617 |
{"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
| 2024-08-16T14:31:40 |
133018110438535323122384128998659844314525443973160530617027219709796263132141466143961047915274492332460397708129784572824895201380688971611269809623372
|
PO_1330181104385353231223841
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_11_17"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
10814838586274392386865466004626980314751170327103738548788696412288007970097389179478264784403568516751024837520937508226519404529273154634317621761014653
|
CO_1081483858627439238686546
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.18515999615192413,
0.0949070006608963,
0.06462699919939041
],
[
0.1633470058441162,
0.05419500172138214,
3.654681921005249
],
[
0.2274080067873001,
3.6604719161987305,
0.03339000046253204
],
[
0.2066659927368164,
3.6724460124969482,
3.7018649578094482
],
[
3.621335029602051,
0.08032699674367905,
0.08871299773454666
],
[
3.6453709602355957,
0.0507889986038208,
3.741763114929199
],
[
3.666076898574829,
3.6652801036834717,
0.04323500022292137
],
[
3.632441997528076,
3.6691949367523193,
3.6437110900878906
],
[
0.21929199993610382,
1.8402040004730225,
1.8744720220565796
],
[
0.1868779957294464,
1.8346049785614014,
5.476008892059326
],
[
0.23043100535869598,
5.471384048461914,
1.8914239406585693
],
[
0.1661590039730072,
5.460402011871338,
5.487522125244141
],
[
3.6118760108947754,
1.9029059410095215,
1.8366570472717285
],
[
3.643796920776367,
1.793308973312378,
5.5054030418396
],
[
3.657402992248535,
5.5149149894714355,
1.879830002784729
],
[
3.665963888168335,
5.5109429359436035,
5.4912848472595215
],
[
1.8638520240783691,
0.08231599628925323,
1.8902920484542847
],
[
1.8187880516052246,
7.226871967315674,
5.4996819496154785
],
[
1.873311996459961,
3.7193291187286377,
1.7902120351791382
],
[
1.83754301071167,
3.6830599308013916,
5.4807538986206055
],
[
5.2680158615112305,
0.019349999725818634,
1.856029987335205
],
[
5.30850887298584,
7.2414021492004395,
5.509751796722412
],
[
5.303216934204102,
3.698296070098877,
1.8595149517059326
],
[
5.278751850128174,
3.652409076690674,
5.487043857574463
],
[
1.8575290441513062,
1.8303569555282593,
0.027489999309182167
],
[
1.839277982711792,
1.8740910291671753,
3.698391914367676
],
[
1.8838289976119995,
5.490608215332031,
0.040144000202417374
],
[
1.8751620054244995,
5.476693153381348,
3.6521530151367188
],
[
5.317766189575195,
1.900169014930725,
0.08927199989557266
],
[
5.29819917678833,
1.8634289503097534,
3.6383368968963623
],
[
5.342658042907715,
5.464629173278809,
0.10510700196027756
],
[
5.277184009552002,
5.447770118713379,
3.6912600994110107
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9017696952375678422961794849229584531096144348643252138740772441089693629500649891799688854428686292279053963486097343767096462976929510145772820695797594
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.225197672843933,
-0.5000602602958679,
0.15675702691078186
],
[
1.2645407915115356,
-0.2609037756919861,
0.20162582397460938
],
[
0.9867852926254272,
0.06326764822006226,
0.08928166329860687
],
[
1.0798542499542236,
-0.057676661759614944,
-0.3944004774093628
],
[
-0.35368451476097107,
-0.26021942496299744,
-0.2300696074962616
],
[
-0.6422673463821411,
0.09200909733772278,
-0.4808197021484375
],
[
-0.8437099456787109,
0.16110602021217346,
-0.10113345086574554
],
[
-0.7084944248199463,
-0.12906236946582794,
0.2694336771965027
],
[
1.0166453123092651,
0.37323683500289917,
-0.04050111025571823
],
[
0.9440229535102844,
0.07323887944221497,
0.01729843020439148
],
[
0.9961889386177063,
0.2883192300796509,
-0.042775798588991165
],
[
1.4189414978027344,
-0.06075644865632057,
0.005736390128731728
],
[
-0.4717489778995514,
-0.24136726558208466,
0.2858838140964508
],
[
-0.5448737740516663,
0.40808385610580444,
-0.11970280855894089
],
[
-0.8794902563095093,
-0.2077021598815918,
-0.12659375369548798
],
[
-0.8019310235977173,
-0.38872677087783813,
0.21580466628074646
],
[
0.6616735458374023,
-0.24273928999900818,
-0.033274341374635696
],
[
0.6757317185401917,
0.32169240713119507,
-0.19446681439876556
],
[
0.5198525190353394,
-0.4040370285511017,
0.48798272013664246
],
[
1.017647624015808,
-0.09589225798845291,
0.03059287928044796
],
[
-0.8899818658828735,
0.40202420949935913,
0.17130614817142487
],
[
-1.0976670980453491,
0.5198360681533813,
0.020493969321250916
],
[
-0.8351074457168579,
-0.3066703677177429,
0.10060609132051468
],
[
-1.1313327550888062,
-0.12302350997924805,
-0.04252992942929268
],
[
0.5968595743179321,
0.2706739604473114,
0.03278727829456329
],
[
0.8223326206207275,
-0.1023002490401268,
-0.07326973229646683
],
[
0.37444472312927246,
0.10357777774333954,
0.08823858201503754
],
[
0.5168938040733337,
0.06986565887928009,
0.27462419867515564
],
[
-1.3013664484024048,
-0.2939017415046692,
-0.23903414607048035
],
[
-1.3170130252838135,
0.07952609658241272,
0.23644483089447021
],
[
-1.3986623287200928,
0.20947743952274323,
-0.33114153146743774
],
[
-0.8971422910690308,
0.23882536590099335,
-0.23381394147872925
]
] | null |
[
[
49.91908264160156,
-0.1554100066423416,
0.39844998717308044
],
[
-0.1554100066423416,
40.62571716308594,
-0.1068900004029274
],
[
0.39844998717308044,
-0.1068900004029274,
40.470680236816406
]
] | true | null | null | -115.69986 | null | 0.952345 | 1.452512 |
{"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
| 2024-08-16T15:23:53 |
8520961337920643800929128666291038836038059048574469144231468383084129241926822495452045073687960961416473561813300448017472477937562934657434134812519430
|
PO_8520961337920643800929128
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_1_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
10633599087436017190700892657866732622453595057210748532618171610218624194377557536341396058715306356272140564165800070003861108470751452091691353869894607
|
CO_1063359908743601719070089
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.26215600967407227,
0.23165899515151978,
0.22150999307632446
],
[
0.22665299475193024,
0.2106039971113205,
2.898789882659912
],
[
0.20110100507736206,
2.9006800651550293,
0.19511200487613678
],
[
0.1394059956073761,
2.875401020050049,
2.888453960418701
],
[
2.868587017059326,
0.19661499559879303,
0.21446000039577484
],
[
2.8727409839630127,
0.20553599298000336,
2.874821901321411
],
[
2.8936939239501953,
2.8596699237823486,
0.1790270060300827
],
[
2.864983081817627,
2.886794090270996,
2.865633010864258
],
[
1.5132930278778076,
1.5486860275268555,
1.5498859882354736
],
[
1.5312509536743164,
1.5408190488815308,
4.2138261795043945
],
[
1.5345510244369507,
4.2172417640686035,
1.51882004737854
],
[
1.5184199810028076,
4.171319007873535,
4.1814398765563965
],
[
4.237011909484863,
1.5243099927902222,
1.515589952468872
],
[
4.189570903778076,
1.4943840503692627,
4.209560871124268
],
[
4.2105817794799805,
4.217799186706543,
1.5162359476089478
],
[
4.162550926208496,
4.196117877960205,
4.174337863922119
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2529517245294813958011231242293008330748810268774543187741130584723176367895918392905355636987801447568340664303838097845804901914043770056749602681616698
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.11204761266708374,
0.23529170453548431,
0.28382617235183716
],
[
0.7148340344429016,
0.8061830997467041,
-0.6289902925491333
],
[
0.818661093711853,
-0.6251757740974426,
0.9522786736488342
],
[
1.6705741882324219,
-0.389984667301178,
-0.5394354462623596
],
[
-0.5314708948135376,
1.1351616382598877,
0.8784230947494507
],
[
-0.5098916292190552,
1.1649255752563477,
-0.6139050722122192
],
[
-0.5695558786392212,
-0.16673797369003296,
1.5760471820831299
],
[
-0.14022816717624664,
-0.7616596221923828,
-0.6169229745864868
],
[
0.7134446501731873,
0.6268039345741272,
0.2883218228816986
],
[
0.44805461168289185,
0.5186240673065186,
-1.2955949306488037
],
[
0.2705364525318146,
-1.5899481773376465,
0.7635880708694458
],
[
0.648736834526062,
-0.6709110140800476,
-0.7986450791358948
],
[
-1.540993332862854,
0.28882819414138794,
0.5129813551902771
],
[
-0.7964556217193604,
0.6288697123527527,
-0.9821337461471558
],
[
-1.0179296731948853,
-0.8884020447731018,
0.4410473704338074
],
[
-0.29362550377845764,
-0.31438976526260376,
-0.22189649939537048
]
] | null |
[
[
78.0428695678711,
-0.24771299958229065,
-0.34443199634552
],
[
-0.24771299958229065,
78.05782318115234,
-0.29088398814201355
],
[
-0.34443199634552,
-0.29088398814201355,
77.99864196777344
]
] | true | null | null | -48.460941 | null | 1.305564 | 1.798304 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:15:54 |
4339004957205140817684636430681198050657085771802263751914484316496710958146075149937383644725266050250490472108404677901778221210270978509130572852986353
|
PO_4339004957205140817684636
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_7_10"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2994690701143615697636274524440136831274704031335399617875428548073052357151203137509803664058651002914906521693421554986348756314269596864756641187695323
|
CO_2994690701143615697636274
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.1364320069551468,
0.016131000593304634,
9.277633666992188
],
[
0.1233230009675026,
0.014778999611735344,
34.039283752441406
],
[
1.2629729509353638,
2.1815059185028076,
9.358735084533691
],
[
1.3511680364608765,
2.1952168941497803,
34.04190444946289
],
[
1.3327269554138184,
-2.1107990741729736,
9.318819999694824
],
[
1.3677870035171509,
-2.075253963470459,
34.06374740600586
],
[
2.53635311126709,
0.08254099637269974,
9.279275894165039
],
[
2.499758005142212,
0.06836400181055069,
34.047027587890625
],
[
1.3818559646606445,
-0.6687780022621155,
7.236845016479492
],
[
1.3744089603424072,
-0.7512720227241516,
31.982149124145508
],
[
2.6049039363861084,
1.469612956047058,
7.198983192443848
],
[
2.5719540119171143,
1.478592038154602,
31.975393295288086
],
[
2.600076913833618,
-2.815150022506714,
7.2215728759765625
],
[
2.6297290325164795,
-2.838840961456299,
31.9088191986084
],
[
3.7883570194244385,
-0.7224630117416382,
7.205741882324219
],
[
3.762765884399414,
-0.6703600287437439,
31.957929611206055
],
[
1.3991429805755615,
0.7703679800033569,
11.374490737915039
],
[
1.3662610054016113,
0.7648270130157471,
36.159873962402344
],
[
2.5367209911346436,
2.8795299530029297,
11.360326766967773
],
[
2.6084399223327637,
2.8649868965148926,
36.1406135559082
],
[
2.5431509017944336,
-1.3527610301971436,
11.401176452636719
],
[
2.5745410919189453,
-1.3466039896011353,
36.09886169433594
],
[
3.769731044769287,
0.7684739828109741,
11.393542289733887
],
[
3.8023369312286377,
0.8028839826583862,
36.131080627441406
],
[
0.0810680016875267,
0.05746699869632721,
15.489152908325195
],
[
0.15938399732112885,
0.04629800096154213,
40.30274200439453
],
[
1.3453700542449951,
2.19956111907959,
15.577672004699707
],
[
1.3024779558181763,
2.20501708984375,
40.24087142944336
],
[
1.340556025505066,
-2.099126100540161,
15.567598342895508
],
[
1.3097150325775146,
-2.0537660121917725,
40.257389068603516
],
[
2.5049901008605957,
0.06861600279808044,
15.554184913635254
],
[
2.556859016418457,
0.08852899819612503,
40.27137756347656
],
[
1.4220529794692993,
-0.640815019607544,
13.474282264709473
],
[
1.3815040588378906,
-0.6956899762153625,
38.16562271118164
],
[
2.5580410957336426,
1.4868940114974976,
13.437417030334473
],
[
2.633430004119873,
1.4053820371627808,
38.21544647216797
],
[
2.6086719036102295,
-2.826356887817383,
13.44383716583252
],
[
2.6122469902038574,
-2.8395700454711914,
38.266357421875
],
[
3.7891459465026855,
-0.6803990006446838,
13.424033164978027
],
[
3.791843891143799,
-0.7238680124282837,
38.21708679199219
],
[
1.3644119501113892,
0.7446240186691284,
17.588918685913086
],
[
1.4211829900741577,
0.7400659918785095,
42.362396240234375
],
[
2.5411949157714844,
2.8923020362854004,
17.66273307800293
],
[
2.558187961578369,
2.8747739791870117,
42.333221435546875
],
[
2.6033151149749756,
-1.384214997291565,
17.661853790283203
],
[
2.564366102218628,
-1.3673789501190186,
42.3848991394043
],
[
3.776357889175415,
0.7981809973716736,
17.646129608154297
],
[
3.7791268825531006,
0.7765809893608093,
42.35769271850586
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8716794496967782820906074518387408921993322000097478178564225768433403181104617763596227675279160398288701488630825824867698131288423670516212778175512137
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.8912150859832764,
-0.060165949165821075,
0.1429632157087326
],
[
2.985466480255127,
0.9367303848266602,
0.013660269789397717
],
[
0.9203751683235168,
-2.880983352661133,
-0.5609492659568787
],
[
-0.34224095940589905,
-3.399745225906372,
-0.004054610151797533
],
[
-0.14183500409126282,
3.5632641315460205,
-0.11245003342628479
],
[
0.0016652100021019578,
2.379460573196411,
-0.23543278872966766
],
[
-3.1491706371307373,
-0.5246859192848206,
-0.023568550124764442
],
[
-2.176478862762451,
0.0501161590218544,
0.007375409826636314
],
[
3.0328898429870605,
-0.10372334718704224,
-0.6418014764785767
],
[
3.1097264289855957,
1.135956048965454,
-0.6364073753356934
],
[
-0.06306467205286026,
-3.3647031784057617,
-0.8245185017585754
],
[
-0.14216971397399902,
-3.8637146949768066,
-0.8650917410850525
],
[
-0.2619444727897644,
2.7517197132110596,
-0.8851464986801147
],
[
-0.4019775390625,
2.645059108734131,
-0.7088804244995117
],
[
-2.964049816131592,
0.8807245492935181,
-1.0955605506896973
],
[
-2.787994146347046,
0.33503592014312744,
-1.25115168094635
],
[
2.0983920097351074,
-0.37711256742477417,
-0.3338470160961151
],
[
3.235229969024658,
0.10013352334499359,
-0.38543030619621277
],
[
0.6230528354644775,
-2.3969435691833496,
-0.18615776300430298
],
[
-0.8505922555923462,
-2.3406765460968018,
-0.5237890481948853
],
[
-0.17497773468494415,
2.5128860473632812,
0.4018191397190094
],
[
0.6263687014579773,
2.9718222618103027,
0.5213879942893982
],
[
-2.658268928527832,
-0.25217801332473755,
0.17934946715831757
],
[
-3.2287399768829346,
-1.2912344932556152,
0.46092379093170166
],
[
3.8344521522521973,
-0.28265222907066345,
0.4828489124774933
],
[
2.6659529209136963,
0.36593565344810486,
0.08548667281866074
],
[
-0.25251373648643494,
-3.1180872917175293,
-0.3553287982940674
],
[
0.23810942471027374,
-3.194035053253174,
0.6436836123466492
],
[
-0.09702160209417343,
3.812299966812134,
-0.18307283520698547
],
[
0.6778563857078552,
2.8220841884613037,
0.4045698344707489
],
[
-2.920724391937256,
-0.457083523273468,
-0.07690604031085968
],
[
-3.069124698638916,
-0.40021881461143494,
0.09785967320203781
],
[
2.5636274814605713,
-0.927208423614502,
0.1829836666584015
],
[
3.3447864055633545,
-0.12183873355388641,
0.5036290287971497
],
[
0.9649390578269958,
-2.852304697036743,
0.041117411106824875
],
[
-0.6205570101737976,
-2.4871344566345215,
-0.6458334922790527
],
[
-0.775846004486084,
3.660374402999878,
0.38543936610221863
],
[
-0.11455576866865158,
3.1512246131896973,
-0.2112664133310318
],
[
-3.1934561729431152,
0.5718444585800171,
0.0018890099599957466
],
[
-2.917057991027832,
0.33185574412345886,
-0.8073247671127319
],
[
2.8260581493377686,
-0.26588284969329834,
0.6210156679153442
],
[
1.6964677572250366,
0.28548815846443176,
0.5946915149688721
],
[
0.6328496932983398,
-2.5527946949005127,
0.7221965789794922
],
[
0.13463187217712402,
-2.4101004600524902,
1.0362945795059204
],
[
-0.7634397745132446,
3.3114075660705566,
0.9474703073501587
],
[
0.19536051154136658,
2.391495943069458,
0.7243314385414124
],
[
-2.974277973175049,
-0.6435760259628296,
1.1660215854644775
],
[
-2.261381149291992,
-0.3913097679615021,
1.1862386465072632
]
] | null |
[
[
190.18402099609375,
2.4303669929504395,
-0.4915420114994049
],
[
2.4303669929504395,
210.81910705566406,
-2.4936039447784424
],
[
-0.4915409982204437,
-2.4936039447784424,
74.48123931884766
]
] | true | null | null | -149.399872 | null | 3.015787 | 3.96193 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:28:46 |
10326438167822634030020756653113305138010685880383830815349480830237611093300776618083022513327348054792675651982653289148437241113117732207235016149656737
|
PO_1032643816782263403002075
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_5_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2503996243671944086299169797833076454005855817124737774841977560048460203349236386072083437913659358730405009360238751263216204556633174493933513147428718
|
CO_2503996243671944086299169
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.04302399978041649,
0.033240001648664474,
9.312234878540039
],
[
0.12781000137329102,
-0.00890399981290102,
34.074058532714844
],
[
1.3280960321426392,
2.224942922592163,
9.277482032775879
],
[
3.5947179794311523,
-1.7192219495773315,
34.03835678100586
],
[
1.3798069953918457,
-2.125293016433716,
9.301831245422363
],
[
1.3383369445800781,
-2.1106159687042236,
34.006309509277344
],
[
2.6161348819732666,
0.10283499956130981,
9.286816596984863
],
[
2.5592761039733887,
-0.002560999942943454,
34.04936218261719
],
[
1.332340955734253,
-0.7117270231246948,
7.260376930236816
],
[
1.2827190160751343,
-0.7513880133628845,
32.00929641723633
],
[
2.5550971031188965,
1.4654439687728882,
7.256163120269775
],
[
2.6011199951171875,
1.544908046722412,
31.99057960510254
],
[
2.634521961212158,
-2.889970064163208,
7.19325590133667
],
[
2.6419179439544678,
-2.85268497467041,
31.924680709838867
],
[
3.8819899559020996,
-0.6603720188140869,
7.177854061126709
],
[
3.7951889038085938,
-0.6509550213813782,
31.996706008911133
],
[
1.3701770305633545,
0.7728719711303711,
11.31853199005127
],
[
1.3800050020217896,
0.7591109871864319,
36.158634185791016
],
[
2.5258049964904785,
2.931138038635254,
11.42420482635498
],
[
2.5935239791870117,
2.8756229877471924,
36.175743103027344
],
[
2.593101978302002,
-1.4521379470825195,
11.355254173278809
],
[
2.5505740642547607,
-1.3398330211639404,
36.157039642333984
],
[
3.8077890872955322,
0.7325770258903503,
11.37746810913086
],
[
3.841963052749634,
0.8148769736289978,
36.13888168334961
],
[
0.05555000156164169,
0.08215499669313431,
15.538985252380371
],
[
0.10804600268602371,
0.1100199967622757,
40.22157669067383
],
[
1.364400029182434,
2.2223870754241943,
15.565369606018066
],
[
1.375372052192688,
2.235356092453003,
40.25511932373047
],
[
1.3696479797363281,
-2.098615884780884,
15.513534545898438
],
[
1.3557440042495728,
-2.1406490802764893,
40.26377868652344
],
[
2.543804883956909,
0.03686000034213066,
15.578580856323242
],
[
2.595705032348633,
0.08348199725151062,
40.2626838684082
],
[
1.3610650300979614,
-0.659292995929718,
13.432225227355957
],
[
1.3096829652786255,
-0.7084439992904663,
38.1639518737793
],
[
2.5488500595092773,
1.5134470462799072,
13.479077339172363
],
[
2.5943470001220703,
1.464840054512024,
38.25604248046875
],
[
2.5558509826660156,
-2.881495952606201,
13.460939407348633
],
[
2.627368927001953,
-2.881427049636841,
38.26383590698242
],
[
3.8971900939941406,
-0.7068229913711548,
13.422550201416016
],
[
3.7799830436706543,
-0.7454699873924255,
38.1815185546875
],
[
1.3052630424499512,
0.8390570282936096,
17.56622314453125
],
[
1.3853869438171387,
0.7699599862098694,
42.30849075317383
],
[
2.504547119140625,
2.9350099563598633,
17.679746627807617
],
[
2.6313130855560303,
2.9242711067199707,
42.393707275390625
],
[
2.6091721057891846,
-1.4140959978103638,
17.61030387878418
],
[
2.582505941390991,
-1.4106589555740356,
42.38817596435547
],
[
3.8907949924468994,
0.7591699957847595,
17.60993003845215
],
[
3.7696189880371094,
0.8666459918022156,
42.34253692626953
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3247876698526255392242634623080379693899764417482547086982258594245122525776689870298124668896428058697479267165451720023383067388944385858346246928887804
| 1 |
VASP
|
DFT-PBE
| null |
[
[
7.064754009246826,
-0.1564781814813614,
-0.06456588208675385
],
[
4.393537998199463,
1.94520103931427,
0.20538149774074554
],
[
0.08974704146385193,
-4.647348880767822,
-0.254233181476593
],
[
1.0857200622558594,
-7.325498104095459,
0.40176600217819214
],
[
-0.15376941859722137,
5.610368251800537,
0.11220750957727432
],
[
-0.07038485258817673,
2.3943862915039062,
0.7202944159507751
],
[
-6.582879543304443,
-0.9849344491958618,
-0.05440225079655647
],
[
-4.831508636474609,
2.964276075363159,
0.11503522843122482
],
[
5.919285774230957,
-0.6135654449462891,
-0.3598390221595764
],
[
6.408786296844482,
2.5991628170013428,
-0.75274658203125
],
[
0.5307427048683167,
-4.003530025482178,
-1.097925066947937
],
[
-1.5018891096115112,
-6.682855606079102,
-1.2350783348083496
],
[
-0.4359889328479767,
5.504917144775391,
-0.894309937953949
],
[
-0.20381775498390198,
3.8100087642669678,
-0.7750498056411743
],
[
-6.171942710876465,
-0.6112630367279053,
-1.5383970737457275
],
[
-5.0175461769104,
0.5400553345680237,
-1.758332371711731
],
[
4.363921642303467,
-1.231489658355713,
-0.10823894292116165
],
[
3.5831189155578613,
0.46937456727027893,
-0.6072607636451721
],
[
1.7847262620925903,
-4.534904956817627,
-1.3756495714187622
],
[
-0.8080701231956482,
-2.862429141998291,
-1.3055200576782227
],
[
-1.2966113090515137,
4.708029270172119,
0.686478853225708
],
[
0.9918293356895447,
2.996537446975708,
0.1320398896932602
],
[
-4.982292652130127,
0.7175238132476807,
0.7183220982551575
],
[
-4.127223491668701,
-1.2712782621383667,
0.30809012055397034
],
[
5.418692111968994,
-0.8551650643348694,
-0.10722696781158447
],
[
5.313499927520752,
-1.9858289957046509,
1.3153661489486694
],
[
0.2008706033229828,
-4.078460693359375,
-0.5967791080474854
],
[
-0.09165438264608383,
-3.5814411640167236,
0.7395293712615967
],
[
-0.7995167970657349,
4.317708969116211,
0.19985800981521606
],
[
0.1317952573299408,
6.397522449493408,
0.269456684589386
],
[
-4.27728271484375,
0.46164971590042114,
-0.2786228060722351
],
[
-5.1282548904418945,
-1.3739089965820312,
0.1481143981218338
],
[
6.173919677734375,
-0.39197415113449097,
0.43856099247932434
],
[
5.479719161987305,
-0.055690959095954895,
0.9017593264579773
],
[
0.7520284652709961,
-5.570769309997559,
-0.40247267484664917
],
[
0.042976848781108856,
-4.574145793914795,
-0.887719988822937
],
[
0.3171888589859009,
5.64777135848999,
0.19976508617401123
],
[
-0.9119059443473816,
4.526127815246582,
-0.6710295677185059
],
[
-7.5695648193359375,
0.8068744540214539,
0.436250239610672
],
[
-4.60127592086792,
1.2858185768127441,
-0.4963458776473999
],
[
6.678060531616211,
-2.654279947280884,
0.6661360263824463
],
[
3.0313775539398193,
-0.003160210093483329,
0.4363361597061157
],
[
2.3806700706481934,
-4.298346042633057,
0.8882129788398743
],
[
-1.281983494758606,
-2.2206268310546875,
0.5795468688011169
],
[
-2.221702814102173,
6.00869083404541,
1.2245079278945923
],
[
1.0679762363433838,
4.74546480178833,
0.7516142129898071
],
[
-7.178843021392822,
0.8442270755767822,
1.5635786056518555
],
[
-2.9599735736846924,
-2.7320008277893066,
1.4691218137741089
]
] | null |
[
[
221.12277221679688,
0.23318399488925934,
-0.4316079914569855
],
[
0.23318399488925934,
256.7007141113281,
-4.120163917541504
],
[
-0.4316079914569855,
-4.120163917541504,
82.43711853027344
]
] | true | null | null | -139.396912 | null | 5.18837 | 7.624938 |
{"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
| 2024-08-16T15:37:33 |
6569444648665675462210654525425345642684094344832461357847501324495310746178959636967993869958790258500718075588948445014025547319816312444943598507432534
|
PO_6569444648665675462210654
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_7_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
4393531555845894778809645633546775170822630050167204432492427555908656363184510377007103986366453189457168043503629344471962703392991321292035086179435680
|
CO_4393531555845894778809645
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.1124500036239624,
0.07319200038909912,
4.199865818023682
],
[
0.06634599715471268,
0.0357699990272522,
12.566923141479492
],
[
1.3455790281295776,
2.243994951248169,
4.185760021209717
],
[
1.3134690523147583,
2.2116730213165283,
12.554091453552246
],
[
1.289834976196289,
-2.1096160411834717,
4.185760021209717
],
[
1.3187270164489746,
-2.139254093170166,
12.520037651062012
],
[
2.578856945037842,
0.018031999468803406,
4.2117228507995605
],
[
2.529494047164917,
0.06336399912834167,
12.521540641784668
],
[
1.3976470232009888,
-0.7133679986000061,
6.348598003387451
],
[
1.3564430475234985,
-0.7014039754867554,
14.40682601928711
],
[
2.5892069339752197,
1.4433419704437256,
6.332393169403076
],
[
2.5232019424438477,
1.4712220430374146,
14.345459938049316
],
[
2.6067240238189697,
-2.8852269649505615,
6.276915073394775
],
[
2.705264091491699,
-2.8372280597686768,
14.266072273254395
],
[
3.8334240913391113,
-0.7203800082206726,
6.291189193725586
],
[
3.8493869304656982,
-0.7036640048027039,
14.305885314941406
],
[
0.11967000365257263,
0.11623899638652802,
0.4667539894580841
],
[
0.07121799886226654,
0.059459999203681946,
8.410557746887207
],
[
3.579529047012329,
-1.8518459796905518,
0.41427499055862427
],
[
1.3046900033950806,
2.2098679542541504,
8.358617782592773
],
[
1.4273409843444824,
-2.1258161067962646,
0.3751010000705719
],
[
1.3157910108566284,
-2.098004102706909,
8.36548900604248
],
[
2.5973620414733887,
0.04023199900984764,
0.36405399441719055
],
[
2.5442240238189697,
0.0409110002219677,
8.38238525390625
],
[
1.3536100387573242,
0.766077995300293,
2.17055606842041
],
[
1.3864309787750244,
0.7957519888877869,
10.497429847717285
],
[
2.5918970108032227,
2.945357084274292,
2.1613221168518066
],
[
2.6125710010528564,
2.9308791160583496,
10.47729206085205
],
[
2.595349073410034,
-1.3967349529266357,
2.166944980621338
],
[
2.557194948196411,
-1.3852169513702393,
10.44036865234375
],
[
3.8419721126556396,
0.7515609860420227,
2.1876959800720215
],
[
3.826093912124634,
0.7637799978256226,
10.4505033493042
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
205286546018387554355545607847357275211664514610120907192723122380220431712253459469100236908770314183136949189279623826765108890975825586758911039561374
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.028621673583984,
0.12169381976127625,
0.7795518636703491
],
[
4.520209789276123,
-0.4319037199020386,
-5.772939682006836
],
[
0.1044059693813324,
-4.330987453460693,
0.6435492634773254
],
[
-0.31168830394744873,
-3.706918716430664,
-5.094081401824951
],
[
0.5098938941955566,
3.3946101665496826,
0.7176917791366577
],
[
0.5135293006896973,
4.193199157714844,
-2.6529712677001953
],
[
-4.165112495422363,
0.6572952270507812,
0.48768964409828186
],
[
-3.777392625808716,
-0.6743696331977844,
-2.1176793575286865
],
[
2.9975225925445557,
-0.16025206446647644,
-0.3545105457305908
],
[
0.9821423888206482,
0.42933788895606995,
-16.0518741607666
],
[
-0.08618056029081345,
-3.0489320755004883,
-0.49754583835601807
],
[
-2.7147672176361084,
-2.5569019317626953,
-16.758846282958984
],
[
-0.002289090072736144,
3.548206090927124,
-0.003530649933964014
],
[
-0.31926387548446655,
4.853057861328125,
-17.41590690612793
],
[
-3.3572051525115967,
0.33862531185150146,
-0.09321469068527222
],
[
-2.905118703842163,
3.8991434574127197,
-18.801715850830078
],
[
3.574071168899536,
-3.188699722290039,
16.97894287109375
],
[
3.930341958999634,
-0.15592363476753235,
-0.28541165590286255
],
[
1.22978937625885,
-4.943763256072998,
18.24454689025879
],
[
0.36415040493011475,
-3.5181031227111816,
0.1489364057779312
],
[
2.096479892730713,
1.9917488098144531,
16.741783142089844
],
[
-0.06399162113666534,
3.111280679702759,
0.2928151488304138
],
[
-1.3443211317062378,
0.9257422089576721,
15.147887229919434
],
[
-3.6161751747131348,
0.3809974789619446,
0.14722095429897308
],
[
4.883182048797607,
0.15356799960136414,
3.259212017059326
],
[
2.9688541889190674,
-0.02221762016415596,
-0.263256311416626
],
[
0.7176722288131714,
-5.507370471954346,
3.3077220916748047
],
[
-0.2919790744781494,
-3.178176164627075,
-0.11238030344247818
],
[
-1.627111554145813,
3.9767863750457764,
4.446962833404541
],
[
0.31025436520576477,
3.130321979522705,
0.05008095130324364
],
[
-5.624518871307373,
0.5997586250305176,
4.8368048667907715
],
[
-3.5235843658447266,
-0.2856742739677429,
0.04428305849432945
]
] | null |
[
[
215.81541442871094,
6.360280990600586,
3.200978994369507
],
[
6.360280990600586,
246.7284698486328,
-7.211316108703613
],
[
3.200978994369507,
-7.211316108703613,
224.39060974121094
]
] | true | null | null | -68.217369 | null | 7.654159 | 19.420287 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:33:39 |
11895545464415409128921047843872552041941751112184553262578474779005193236195934563163007994128726421708386678635829918977199210652538191990689760195643453
|
PO_1189554546441540912892104
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_7_4"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
4434370996138386674296426514135848500039765488373441025713620446540676730343159865437547113840942814707409098654481016619375854439837525586121491282941699
|
CO_4434370996138386674296426
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.11301399767398834,
0.05618700012564659,
4.19133186340332
],
[
0.11691199988126755,
0.06392300128936768,
12.536123275756836
],
[
1.3107609748840332,
2.2205169200897217,
4.230545997619629
],
[
1.359552025794983,
2.230226993560791,
12.500165939331055
],
[
1.3068159818649292,
-2.1135571002960205,
4.190455913543701
],
[
1.317952036857605,
-2.070704936981201,
12.523911476135254
],
[
2.523371934890747,
0.046115998178720474,
4.257541179656982
],
[
2.533859968185425,
0.04180299863219261,
12.556222915649414
],
[
1.3770270347595215,
-0.7104179859161377,
6.29342794418335
],
[
1.3732199668884277,
-0.6753559708595276,
14.34625244140625
],
[
2.6386170387268066,
1.4314830303192139,
6.339186191558838
],
[
2.5758280754089355,
1.5163960456848145,
14.277385711669922
],
[
2.5993309020996094,
-2.86724591255188,
6.320664882659912
],
[
2.702256917953491,
-2.8092188835144043,
14.229933738708496
],
[
3.855710983276367,
-0.7243009805679321,
6.341372013092041
],
[
3.8325541019439697,
-0.6877310276031494,
14.267194747924805
],
[
0.11337500065565109,
0.05424899980425835,
0.47752299904823303
],
[
0.13861000537872314,
0.04993100091814995,
8.372610092163086
],
[
3.5745480060577393,
-1.8493080139160156,
0.4106009900569916
],
[
1.3779560327529907,
2.17966890335083,
8.408199310302734
],
[
1.425004005432129,
-2.1335389614105225,
0.41753101348876953
],
[
1.3686259984970093,
-2.1055259704589844,
8.352235794067383
],
[
2.5519909858703613,
0.07745499908924103,
0.3880229890346527
],
[
2.5706288814544678,
0.016032999381422997,
8.382580757141113
],
[
1.3391660451889038,
0.8247799873352051,
2.1125659942626953
],
[
1.3718570470809937,
0.8086540102958679,
10.505913734436035
],
[
2.57304310798645,
2.917160987854004,
2.143587112426758
],
[
2.6353940963745117,
2.9692280292510986,
10.48434829711914
],
[
2.555617094039917,
-1.3703219890594482,
2.181256055831909
],
[
2.5873799324035645,
-1.3313419818878174,
10.475015640258789
],
[
3.788970947265625,
0.7869960069656372,
2.2065041065216064
],
[
3.8336000442504883,
0.8004540205001831,
10.430619239807129
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11291526323469062903485995111861469958144638837799622440604586982090779740283942193478297858891967774452438835745905704489361974453801640075498500818432263
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.116750717163086,
-0.10984054952859879,
0.6929109692573547
],
[
3.2283122539520264,
0.09607736766338348,
-5.537814617156982
],
[
0.31387603282928467,
-3.2753989696502686,
0.42126232385635376
],
[
-0.5606942772865295,
-3.8357150554656982,
-4.561802864074707
],
[
0.009704940021038055,
3.292320966720581,
0.788038969039917
],
[
1.3176121711730957,
2.5640580654144287,
-3.9595398902893066
],
[
-2.926725149154663,
0.1481960415840149,
0.11934219300746918
],
[
-2.7334415912628174,
0.5206471681594849,
-3.0861802101135254
],
[
3.6165506839752197,
0.13701355457305908,
-0.15589667856693268
],
[
1.178492546081543,
-0.9719535112380981,
-12.581428527832031
],
[
-0.9510921835899353,
-3.058915853500366,
-0.43468326330184937
],
[
-3.22001314163208,
-3.2616140842437744,
-12.754793167114258
],
[
0.6221230626106262,
3.4731295108795166,
-0.45774951577186584
],
[
-0.8551695942878723,
3.0936388969421387,
-12.927711486816406
],
[
-3.7983710765838623,
0.007861659862101078,
-0.4229279160499573
],
[
-3.695469856262207,
4.0643229484558105,
-16.17469596862793
],
[
3.4228672981262207,
-0.3834158480167389,
12.933420181274414
],
[
3.277024269104004,
-0.22025516629219055,
0.3546640872955322
],
[
1.6102946996688843,
-4.258274078369141,
15.332554817199707
],
[
0.0784277468919754,
-2.981186866760254,
0.19810624420642853
],
[
1.6951758861541748,
3.1868371963500977,
12.924871444702148
],
[
0.02399240992963314,
2.934272527694702,
0.403116375207901
],
[
-0.4979359209537506,
0.8835232853889465,
12.132190704345703
],
[
-2.9128167629241943,
0.3194970488548279,
0.10129442811012268
],
[
3.7558231353759766,
-0.976877748966217,
4.4450788497924805
],
[
3.520050287246704,
0.4026910960674286,
-0.36903777718544006
],
[
0.4625377655029297,
-4.047330856323242,
4.444450378417969
],
[
-0.4252142608165741,
-3.6057372093200684,
-0.5087006688117981
],
[
-0.9808717966079712,
4.2200798988342285,
4.348483085632324
],
[
0.07168330997228622,
2.7021286487579346,
-0.34699898958206177
],
[
-4.173193454742432,
-0.9639074206352234,
4.560467720031738
],
[
-3.589679479598999,
-0.0975986197590828,
0.07509248703718185
]
] | null |
[
[
202.36773681640625,
8.211967468261719,
5.076282978057861
],
[
8.211968421936035,
227.1129150390625,
-3.354775905609131
],
[
5.076282978057861,
-3.354775905609131,
219.2115020751953
]
] | true | null | null | -73.810249 | null | 6.567925 | 17.082038 |
{"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
| 2024-08-16T15:13:57 |
7369102404705150068450944852093022486985621523187674599222871977907652151967370743596697075558852302068707496602538182013852060926331288693742108839358387
|
PO_7369102404705150068450944
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_9_5"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
1822748294809602706399314338926098224083287713922820304559469015954334848870204497915232875520725932657473637247754378013610780345458960974283204248577470
|
CO_1822748294809602706399314
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.745307922363281,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
7.468900203704834
]
] |
[
[
1.124580979347229,
0.39089199900627136,
2.3357489109039307
],
[
0.5934960246086121,
3.3060860633850098,
5.573615074157715
],
[
2.2827260494232178,
1.5806490182876587,
5.46022891998291
],
[
1.3451600074768066,
2.656872034072876,
3.4991419315338135
],
[
0.09305199980735779,
1.7136529684066772,
0.16280800104141235
],
[
4.20690393447876,
5.689533233642578,
0.9243509769439697
],
[
4.000360012054443,
2.854975938796997,
6.012785911560059
],
[
0.9479820132255554,
5.400836944580078,
7.272049903869629
],
[
2.671034097671509,
4.108400821685791,
2.2181360721588135
],
[
5.094783782958984,
2.0317189693450928,
4.163135051727295
],
[
2.6056010723114014,
2.268202066421509,
0.4693880081176758
],
[
2.316823959350586,
4.996452808380127,
4.938018798828125
],
[
4.577797889709473,
0.046567000448703766,
5.666408061981201
],
[
4.9067230224609375,
4.274439811706543,
3.439690113067627
],
[
0.20849299430847168,
3.875525951385498,
1.564249038696289
],
[
3.2416350841522217,
0.7676650285720825,
3.178786039352417
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2959531945025436442885651242585445110338101235018969472949242130934502677390214290518970171179030737510895954333244406284493537822632054507275873274460992
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.0202468633651733,
0.00007891999848652631,
-0.4792775511741638
],
[
0.290140837430954,
1.417860507965088,
1.7584202289581299
],
[
-0.8304547667503357,
-1.0271337032318115,
0.11623241752386093
],
[
1.5057841539382935,
0.09184190630912781,
-1.331512451171875
],
[
-0.5167015194892883,
1.0435816049575806,
-0.101182721555233
],
[
0.17426909506320953,
0.00853705033659935,
0.03922532871365547
],
[
0.5709011554718018,
1.4161875247955322,
0.9368730187416077
],
[
0.6202554106712341,
-0.9184718728065491,
-0.5273037552833557
],
[
0.4571978747844696,
0.5461434721946716,
-0.26336240768432617
],
[
-1.4454303979873657,
-1.9041858911514282,
-0.7157723307609558
],
[
-0.325301855802536,
-0.38068345189094543,
0.41448473930358887
],
[
-0.014571240171790123,
-0.8267648816108704,
-0.276964008808136
],
[
0.1291555017232895,
0.02971496991813183,
0.2457217127084732
],
[
-0.9563121199607849,
1.1927553415298462,
1.5867828130722046
],
[
0.7448112964630127,
-0.6538706421852112,
-1.518316388130188
],
[
0.6175035834312439,
-0.034602321684360504,
0.11960204690694809
]
] | null |
[
[
-6.561855792999268,
4.989759922027588,
-3.1227309703826904
],
[
4.989759922027588,
-8.553304672241211,
2.5508921146392822
],
[
-3.1227309703826904,
2.5508921146392822,
-9.36291790008545
]
] | true | null | null | -52.056351 | null | 1.300742 | 2.495501 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:33:02 |
8812306392445438255234504281328675898869138702055252380140294640179292422912648710698659945138387951646311841455773290686797775702960205558387326724570150
|
PO_8812306392445438255234504
|
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
|
MD_2235029950651867963297679
| null |
[
"Cu_iter1_4_mp-998890_elastic_B222_dist03_4_1400_3"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2936038316452583171679278864307058572934299538494098620926634156715326166558202608986875915032786728623452289371564893039233206092657665147743224249941271
|
CO_2936038316452583171679278
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.12308499962091446,
0.11226700246334076,
0.026332000270485878
],
[
0.15348200500011444,
5.741409778594971,
2.885190963745117
],
[
0.06884799897670746,
2.9610579013824463,
0.09182099997997284
],
[
0.06558699905872345,
2.979820966720581,
2.9187231063842773
],
[
2.9320499897003174,
0.01713000051677227,
0.0151589997112751
],
[
2.95586895942688,
0.07057300209999084,
2.9363930225372314
],
[
2.945971965789795,
2.951785087585449,
0.03855099901556969
],
[
2.8538460731506348,
2.9268229007720947,
2.937455892562866
],
[
1.5162919759750366,
1.51432204246521,
1.471464991569519
],
[
1.487720012664795,
1.4134180545806885,
4.364480018615723
],
[
1.5360230207443237,
4.3286638259887695,
1.4724149703979492
],
[
1.517665982246399,
4.360101222991943,
4.357163906097412
],
[
4.345788955688477,
1.4895579814910889,
1.4390029907226562
],
[
4.365420818328857,
1.448762059211731,
4.325723171234131
],
[
4.354551792144775,
4.374654769897461,
1.436310052871704
],
[
4.321516990661621,
4.397601127624512,
4.390960216522217
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9786772366446230676921436259260091248890628179901604448910157596896677764080891645964516230160628415596780267199442333769725910847302031479717197888422173
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.628359079360962,
-0.8711873292922974,
0.48988813161849976
],
[
2.03055477142334,
0.39561641216278076,
-0.07608968764543533
],
[
3.0981335639953613,
-0.7008361220359802,
-1.2602171897888184
],
[
2.2549386024475098,
-0.49442580342292786,
0.1273714154958725
],
[
-0.8419848084449768,
0.36593392491340637,
0.3599799871444702
],
[
-0.8274425864219666,
-0.13015736639499664,
-0.38265693187713623
],
[
-1.0562477111816406,
-0.415593683719635,
-0.24711710214614868
],
[
0.03852032870054245,
-0.1531376987695694,
0.042403049767017365
],
[
0.810471773147583,
-0.09788934886455536,
0.05015594884753227
],
[
1.0719072818756104,
0.7688031792640686,
-0.14261269569396973
],
[
0.7210763692855835,
0.31922444701194763,
-0.08246857672929764
],
[
0.5091714859008789,
-0.03082294948399067,
0.11100178956985474
],
[
-2.686063528060913,
-0.15103879570960999,
1.0774626731872559
],
[
-2.6097636222839355,
0.7895691990852356,
-0.203200563788414
],
[
-2.9865336418151855,
0.5977506637573242,
0.5051477551460266
],
[
-2.1562507152557373,
-0.19316452741622925,
-0.369929701089859
]
] | null |
[
[
28.020282745361328,
-0.6114519834518433,
-0.3833020031452179
],
[
-0.6114519834518433,
27.053871154785156,
0.1282150000333786
],
[
-0.3833020031452179,
0.1282150000333786,
27.151840209960938
]
] | true | null | null | -55.848194 | null | 1.763688 | 3.417272 |
{"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
| 2024-08-16T14:13:42 |
9218392351293027897606324485457592023164598964708572744126534144703344054030430358169441752124092416519828302669629998274745452617660164613297306989446752
|
PO_9218392351293027897606324
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_1_9"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
1260375446849912370265974944194969207151921798783281160150838135818971505842894349341243715494935966030568180807090298246504953463814888061749165072463018
|
CO_1260375446849912370265974
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.242524147033691,
0,
0
],
[
0,
5.069766998291016,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
7.201736927032471,
0.7827000021934509,
0.030798999592661858
],
[
0.020654000341892242,
0.8146089911460876,
3.631654977798462
],
[
7.195821762084961,
3.493885040283203,
0.03440399840474129
],
[
7.217875957489014,
3.3009510040283203,
3.720602035522461
],
[
3.639400005340576,
0.8751000165939331,
7.223523139953613
],
[
3.5995259284973145,
0.8176270127296448,
3.6078128814697266
],
[
3.5936179161071777,
3.2716000080108643,
7.238988876342773
],
[
3.5438270568847656,
3.409929037094116,
3.60192608833313
],
[
7.149362087249756,
2.1145689487457275,
1.8117010593414307
],
[
0.05860399827361107,
1.9645119905471802,
5.518147945404053
],
[
0.06561599671840668,
4.585455894470215,
1.9087849855422974
],
[
0.05312599986791611,
4.666044235229492,
5.398070812225342
],
[
3.6941471099853516,
2.0323588848114014,
1.8384929895401
],
[
3.7116029262542725,
2.1023030281066895,
5.338988780975342
],
[
3.5735020637512207,
4.6307759284973145,
1.7559490203857422
],
[
3.677860975265503,
4.652307987213135,
5.51627779006958
],
[
1.7918570041656494,
0.888617992401123,
1.6989580392837524
],
[
1.9047369956970215,
0.7240579724311829,
5.414968013763428
],
[
1.7991830110549927,
3.2363760471343994,
1.7835780382156372
],
[
1.8889750242233276,
3.384845018386841,
5.492211818695068
],
[
5.407732963562012,
0.7139760255813599,
1.7934240102767944
],
[
5.447628974914551,
0.8510050177574158,
5.444521903991699
],
[
5.392830848693848,
3.361668109893799,
1.835968017578125
],
[
5.48809814453125,
3.34867000579834,
5.382806777954102
],
[
1.690356969833374,
2.124911069869995,
7.125288963317871
],
[
1.8200360536575317,
2.1238279342651367,
3.617177963256836
],
[
1.8347350358963013,
4.675260066986084,
0.049623001366853714
],
[
1.7605069875717163,
4.606183052062988,
3.5609641075134277
],
[
5.498878002166748,
2.1089611053466797,
0.033952001482248306
],
[
5.3973188400268555,
2.047714948654175,
3.5805580615997314
],
[
5.3391008377075195,
4.567925930023193,
0.007083000149577856
],
[
5.422108173370361,
4.631543159484863,
3.6406540870666504
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6103126352847116746745096256067614673195383093609397421491642876638824716560039037704560829901149147321101996217112429028801296319451879152448224717572701
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.19628989696502686,
-1.1085858345031738,
1.3109526634216309
],
[
-0.5789154171943665,
1.3443238735198975,
-0.44195571541786194
],
[
0.8433986306190491,
-1.2233977317810059,
-0.8650508522987366
],
[
-0.13088753819465637,
-0.42386293411254883,
-0.418557733297348
],
[
-0.6364880204200745,
1.1593810319900513,
0.05403368920087814
],
[
-0.6278005242347717,
-1.4351941347122192,
0.2532273530960083
],
[
-0.45169204473495483,
-0.2496945559978485,
0.12880456447601318
],
[
1.740338683128357,
0.2441396266222,
0.052008118480443954
],
[
0.6362907886505127,
-0.6503223180770874,
0.23274703323841095
],
[
0.29699549078941345,
2.572319984436035,
-0.9376916289329529
],
[
-0.8080151677131653,
0.1365613043308258,
-0.4399413764476776
],
[
-0.46279820799827576,
-0.9985125660896301,
1.0374897718429565
],
[
-1.129021167755127,
0.8709547519683838,
-0.2540852129459381
],
[
-1.4342167377471924,
0.2458346039056778,
1.1024577617645264
],
[
-0.7971150279045105,
-0.5815465450286865,
0.34984835982322693
],
[
0.9000014066696167,
-1.355020523071289,
-1.5706567764282227
],
[
-0.12166029959917068,
0.5216709971427917,
2.2648394107818604
],
[
-0.19514480233192444,
1.8903191089630127,
-0.6452952027320862
],
[
0.6957039833068848,
1.0423709154129028,
-0.6668841242790222
],
[
-0.80757737159729,
0.28094783425331116,
-2.1813652515411377
],
[
1.3282212018966675,
0.6074540019035339,
0.006039939820766449
],
[
0.5939447283744812,
-0.802550733089447,
0.30930668115615845
],
[
0.23958399891853333,
0.9011955857276917,
0.19418534636497498
],
[
0.6841365098953247,
-0.2502344846725464,
0.9232121109962463
],
[
0.8979066610336304,
-1.087593674659729,
1.4195932149887085
],
[
-0.5861196517944336,
-1.3783972263336182,
0.9584529995918274
],
[
0.013006170280277729,
-1.418411374092102,
-0.6522210836410522
],
[
0.3732219338417053,
0.2715819478034973,
-0.3104981780052185
],
[
-0.8844836354255676,
0.0053952899761497974,
-0.4593520164489746
],
[
0.23622722923755646,
0.3349854648113251,
0.20255215466022491
],
[
0.3909912705421448,
0.6534600853919983,
-0.9664363861083984
],
[
-0.01681135967373848,
-0.120257668197155,
0.005810270085930824
]
] | null |
[
[
213.74664306640625,
0.13159599900245667,
1.4700590372085571
],
[
0.13159599900245667,
216.79432678222656,
-0.41834598779678345
],
[
1.4700590372085571,
-0.41834598779678345,
213.9416961669922
]
] | true | null | null | -83.646919 | null | 1.404328 | 2.753961 |
{"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
| 2024-08-16T15:42:22 |
5578918928961468404827183536032127517570473187768343001504376909734474593463346819773134774673799979782861620518613883329598058456164954342058877507709702
|
PO_5578918928961468404827183
|
{"materials-project-id": "mp-30", "temperature": 350, "hash": "4457740524666660225640342330839629192576256311622761694375533923418256058007159657354259721073474972910168784282950146585048591205483032264513765211679111", "id": "MD_4457740524666660225640342"}
|
MD_4457740524666660225640342
| null |
[
"Cu_iter3_0_mp-30_elastic_B222_dist03_3_350_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
7332561553087002605428031699831886238073261499454077949816389804175651405009225126161565827517224322932641651662787561839722314712139991324676093846533253
|
CO_7332561553087002605428031
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-3.310823917388916,
0
],
[
2.311945915222168,
4.697990894317627,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.07374099642038345,
0.03097599931061268,
9.324577331542969
],
[
0.052703000605106354,
0.028396999463438988,
34.008277893066406
],
[
1.3320870399475098,
2.2629470825195312,
9.337021827697754
],
[
1.3070169687271118,
2.2884340286254883,
34.074066162109375
],
[
3.599976062774658,
2.5764989852905273,
9.348746299743652
],
[
3.5876030921936035,
2.5409719944000244,
34.07451248168945
],
[
2.555814027786255,
0.08838199824094772,
9.273183822631836
],
[
2.577195882797241,
0.04816199839115143,
34.028831481933594
],
[
1.273239016532898,
-0.6572880148887634,
7.215816974639893
],
[
1.368533968925476,
-0.7034220099449158,
31.95868492126465
],
[
2.608638048171997,
1.53288996219635,
7.186466217041016
],
[
2.6007080078125,
1.4715080261230469,
31.94867706298828
],
[
0.2973789870738983,
0.44485700130462646,
7.240931034088135
],
[
0.31143200397491455,
0.4422779977321625,
31.91480255126953
],
[
1.5788049697875977,
2.6679399013519287,
7.244993209838867
],
[
1.5632309913635254,
2.635874032974243,
31.950790405273438
],
[
1.3223650455474854,
0.7533950209617615,
11.385581970214844
],
[
1.2899409532546997,
0.7919719815254211,
36.15255355834961
],
[
2.5676050186157227,
3.03072190284729,
11.36866283416748
],
[
2.5671579837799072,
3.0078799724578857,
36.149295806884766
],
[
2.576261043548584,
-1.3710839748382568,
11.334346771240234
],
[
2.5925068855285645,
-1.4251060485839844,
36.17649841308594
],
[
3.815865993499756,
0.7462049722671509,
11.41970443725586
],
[
3.8650779724121094,
0.7565649747848511,
36.118133544921875
],
[
2.3209478855133057,
-3.280397891998291,
15.542988777160645
],
[
0.05686800181865692,
0.09250299632549286,
40.244789123535156
],
[
1.3667540550231934,
2.295883893966675,
15.539520263671875
],
[
1.3100359439849854,
2.2635819911956787,
40.27505874633789
],
[
3.6424551010131836,
2.554733991622925,
15.509078025817871
],
[
3.619349956512451,
2.506078004837036,
40.314212799072266
],
[
2.5829548835754395,
0.035057999193668365,
15.57475757598877
],
[
2.5591061115264893,
0.08516400307416916,
40.266204833984375
],
[
1.2840850353240967,
-0.7118110060691833,
13.449941635131836
],
[
1.3568249940872192,
-0.6409609913825989,
38.15650177001953
],
[
2.5707600116729736,
1.558743953704834,
13.42076301574707
],
[
2.606276035308838,
1.5090689659118652,
38.2147331237793
],
[
0.28355899453163147,
0.3992229998111725,
13.485297203063965
],
[
0.2745380103588104,
0.4470979869365692,
38.21529769897461
],
[
1.519873023033142,
2.6222119331359863,
13.468622207641602
],
[
1.5936739444732666,
2.603624105453491,
38.213436126708984
],
[
1.2762850522994995,
0.7711330056190491,
17.627233505249023
],
[
1.331765055656433,
0.7500360012054443,
42.40516662597656
],
[
2.622075080871582,
2.960222005844116,
17.664257049560547
],
[
2.59564208984375,
3.016132116317749,
42.34443664550781
],
[
2.5481860637664795,
-1.4523979425430298,
17.6307373046875
],
[
2.5824050903320312,
-1.4004329442977905,
42.34260177612305
],
[
3.849479913711548,
0.7766500115394592,
17.663183212280273
],
[
3.8640079498291016,
0.8139299750328064,
42.384281158447266
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2824339701279045285430656444645827094713548564581840159312619401481452318658956742917249409675892040771373747149162941014236123896235987214080304146383202
| 1 |
VASP
|
DFT-PBE
| null |
[
[
15.256012916564941,
-16.987491607666016,
1.5749059915542603
],
[
16.680036544799805,
-17.72471046447754,
0.6732960343360901
],
[
15.705099105834961,
-17.777881622314453,
1.9983272552490234
],
[
17.64864730834961,
-19.72631072998047,
2.090406894683838
],
[
-14.611451148986816,
16.360248565673828,
-0.5400570034980774
],
[
-15.755024909973145,
17.347829818725586,
0.4914746582508087
],
[
-16.481189727783203,
17.56112289428711,
-1.0946811437606812
],
[
-18.814807891845703,
19.434669494628906,
-0.6828622221946716
],
[
18.504514694213867,
-20.48618507385254,
-1.0258015394210815
],
[
16.555953979492188,
-18.3188419342041,
0.17457075417041779
],
[
16.739757537841797,
-18.910783767700195,
-1.36305570602417
],
[
16.067245483398438,
-18.06122589111328,
-0.43415355682373047
],
[
-17.094215393066406,
21.029617309570312,
-2.366811990737915
],
[
-15.93000602722168,
18.427825927734375,
-3.3054096698760986
],
[
-17.08504867553711,
19.379371643066406,
-1.8504241704940796
],
[
-15.755390167236328,
18.848804473876953,
-2.5575754642486572
],
[
15.623616218566895,
-17.15690040588379,
0.148323193192482
],
[
18.878652572631836,
-19.813154220581055,
-1.6157294511795044
],
[
19.094223022460938,
-18.72908592224121,
-0.8789045810699463
],
[
18.756092071533203,
-19.403287887573242,
0.06384342163801193
],
[
-15.5763521194458,
16.702129364013672,
0.4859614670276642
],
[
-18.303735733032227,
19.716169357299805,
0.44047659635543823
],
[
-19.487735748291016,
19.35723304748535,
1.0251293182373047
],
[
-19.186744689941406,
19.856094360351562,
-0.15990588068962097
],
[
17.30907440185547,
-20.25969696044922,
2.813575029373169
],
[
19.065528869628906,
-19.79212188720703,
1.6990718841552734
],
[
17.934999465942383,
-18.918228149414062,
1.9768637418746948
],
[
16.29456901550293,
-18.478174209594727,
2.294760227203369
],
[
-16.638551712036133,
19.925127029418945,
-0.7230504155158997
],
[
-18.765090942382812,
19.122098922729492,
0.609554648399353
],
[
-19.42317771911621,
18.616180419921875,
0.314422607421875
],
[
-17.192787170410156,
18.324003219604492,
-0.08800546079874039
],
[
18.338491439819336,
-19.91622543334961,
-0.4061394929885864
],
[
18.057462692260742,
-18.750883102416992,
-0.3635120987892151
],
[
18.47262191772461,
-19.507369995117188,
-0.4602837562561035
],
[
17.938926696777344,
-19.817867279052734,
0.033922530710697174
],
[
-17.18001937866211,
20.4405574798584,
-1.6321443319320679
],
[
-17.476341247558594,
18.579784393310547,
-1.4132051467895508
],
[
-18.937482833862305,
19.521446228027344,
-1.3059161901474
],
[
-18.00774383544922,
20.385225296020508,
-1.666426420211792
],
[
18.53331756591797,
-19.249305725097656,
0.5452187061309814
],
[
16.23849105834961,
-17.499374389648438,
1.4061936140060425
],
[
15.590591430664062,
-17.375898361206055,
0.7295643091201782
],
[
16.745323181152344,
-18.684642791748047,
0.4059877097606659
],
[
-17.357929229736328,
19.15750503540039,
1.0353392362594604
],
[
-15.711417198181152,
17.338342666625977,
0.34260132908821106
],
[
-17.223085403442383,
17.22553062438965,
1.0071520805358887
],
[
-18.02939796447754,
18.68924903869629,
1.555138349533081
]
] | null |
[
[
511.3571472167969,
-470.8241271972656,
-22.471254348754883
],
[
-470.8241271972656,
535.1754760742188,
-7.426736831665039
],
[
-22.471254348754883,
-7.426736831665039,
106.6036148071289
]
] | true | null | null | 20.995493 | null | 25.620692 | 27.625226 |
{"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
| 2024-08-16T14:17:18 |
1417007142924577157452876840132425161083927292122120693211039510924670200803966632217096952337193454749989668927594409086392107794406644272416104060285885
|
PO_1417007142924577157452876
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_6_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6125707807872987337261721984021860779866989787116109469672287842776258826146619069499400101518750166535184409758651190989686054378508250931389305335897147
|
CO_6125707807872987337261721
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
7.468900203704834,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.15474799275398254,
0.046404000371694565,
0.08848600089550018
],
[
0.28080499172210693,
5.589768886566162,
2.6949479579925537
],
[
7.210873126983643,
2.468367099761963,
0.019123999401926994
],
[
7.277839183807373,
3.527160882949829,
3.250253915786743
],
[
2.979733943939209,
0.052055999636650085,
0.18495100736618042
],
[
2.7886359691619873,
5.5454888343811035,
2.9950649738311768
],
[
2.7845959663391113,
2.884766101837158,
5.432412147521973
],
[
3.092318058013916,
2.9319260120391846,
2.9201810359954834
],
[
1.3314069509506226,
1.8353749513626099,
1.6708240509033203
],
[
1.2009979486465454,
1.4464659690856934,
4.146377086639404
],
[
1.5432490110397339,
4.133437156677246,
1.4026930332183838
],
[
1.542626976966858,
4.41982889175415,
4.5802531242370605
],
[
4.286348819732666,
1.5197819471359253,
1.3347209692001343
],
[
4.278503894805908,
1.1912519931793213,
3.9743258953094482
],
[
4.660505771636963,
4.688615798950195,
1.85719895362854
],
[
4.816390037536621,
4.584737777709961,
4.424105167388916
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5233871841968691229694071193498587212307396474322811820814498612662124854144444670388904691515285390017744384573527327186320649623819757914227860290139766
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.7228463888168335,
0.10495311766862869,
0.6080852746963501
],
[
-0.8812189698219299,
1.5831915140151978,
-0.31826457381248474
],
[
-0.4546681344509125,
0.933106541633606,
-0.15231099724769592
],
[
-1.0252702236175537,
-2.059927225112915,
0.10959766805171967
],
[
-0.2501915991306305,
-0.23020417988300323,
-0.46996843814849854
],
[
-0.21889720857143402,
0.37909767031669617,
-0.7984858751296997
],
[
1.8450357913970947,
-1.6032400131225586,
1.1436012983322144
],
[
0.017070529982447624,
0.722951352596283,
0.23478251695632935
],
[
0.20674490928649902,
-1.14024817943573,
-0.13896116614341736
],
[
0.6150938868522644,
0.468780517578125,
0.15236274898052216
],
[
-0.14200982451438904,
0.20303699374198914,
-0.5347607731819153
],
[
-1.2682714462280273,
0.3879588544368744,
-0.7213687300682068
],
[
0.685982346534729,
0.4053681492805481,
0.30653321743011475
],
[
0.9739784598350525,
0.595700204372406,
0.9139055013656616
],
[
0.6262758374214172,
-0.21644294261932373,
-0.3760700821876526
],
[
-0.007455150131136179,
-0.5320413112640381,
0.04148019105195999
]
] | null |
[
[
-5.137195110321045,
0.09014999866485596,
2.0716469287872314
],
[
0.09014999866485596,
0.9285690188407898,
0.2500450015068054
],
[
2.0716469287872314,
0.2500450015068054,
-6.783926010131836
]
] | true | null | null | -52.246387 | null | 1.172413 | 2.698585 |
{"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 |
11104049800296206110631964986492334327356982087711033012989667805960865853285958946707679008709312616238772963280460303084750819301237329754938182688045773
|
PO_1110404980029620611063196
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_0_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6527447689001880014293880080060845659126783100901546844905369878005984240648118972065218297547961585977319947858590419669655147702858886546615759898888769
|
CO_6527447689001880014293880
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.05499200150370598,
0.04566999897360802,
4.1909050941467285
],
[
0.08503799885511398,
0.028257999569177628,
12.562101364135742
],
[
1.3628350496292114,
2.290432929992676,
4.235139846801758
],
[
1.3365440368652344,
2.226840019226074,
12.56975269317627
],
[
1.3092950582504272,
-2.166027069091797,
4.17999792098999
],
[
1.3086329698562622,
-2.1026499271392822,
12.574528694152832
],
[
2.5920259952545166,
0.10701099783182144,
4.215968132019043
],
[
2.595637083053589,
0.06710000336170197,
12.560918807983398
],
[
1.3188060522079468,
-0.6759729981422424,
6.328938007354736
],
[
1.3100919723510742,
-0.6730340123176575,
14.630532264709473
],
[
2.6402459144592285,
1.5001640319824219,
6.339849948883057
],
[
2.6224238872528076,
1.5174989700317383,
14.60324478149414
],
[
2.582782030105591,
-2.8496110439300537,
6.330833911895752
],
[
2.674685001373291,
-2.8834469318389893,
14.612502098083496
],
[
3.840445041656494,
-0.6653580069541931,
6.362318992614746
],
[
3.9240119457244873,
-0.689670979976654,
14.58495807647705
],
[
0.04869300127029419,
0.01893400028347969,
0.13168099522590637
],
[
2.3607239723205566,
-3.9632680416107178,
8.41476058959961
],
[
3.599867105484009,
-1.781893014907837,
0.12051200121641159
],
[
1.3338919878005981,
2.295743942260742,
8.412430763244629
],
[
1.305048942565918,
-2.196230888366699,
0.13545799255371094
],
[
1.3583370447158813,
-2.173943042755127,
8.363287925720215
],
[
2.576982021331787,
0.010174999944865704,
0.14773200452327728
],
[
2.597325086593628,
0.07056999951601028,
8.358148574829102
],
[
1.3435319662094116,
0.7981789708137512,
2.096618890762329
],
[
1.3550829887390137,
0.8061950206756592,
10.462202072143555
],
[
2.6385860443115234,
3.015613079071045,
2.1611831188201904
],
[
2.589832067489624,
2.9782609939575195,
10.48645305633545
],
[
2.57415509223938,
-1.4439189434051514,
2.1536929607391357
],
[
2.660907030105591,
-1.4332319498062134,
10.48044490814209
],
[
3.9130449295043945,
0.7517719864845276,
2.121316909790039
],
[
3.890678882598877,
0.7927700281143188,
10.479541778564453
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2145152549744900586103547351159486756796026055400110991128107176534012281274308764140051174768477391604727189526709272612616928066809934132322455941712351
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.209048271179199,
0.8689171671867371,
0.8983747959136963
],
[
4.694422245025635,
0.984416663646698,
-1.3965014219284058
],
[
-1.0577852725982666,
-5.199686527252197,
0.28927233815193176
],
[
-0.5176457166671753,
-4.347336292266846,
-1.0829098224639893
],
[
1.1488453149795532,
5.810425281524658,
0.29000401496887207
],
[
1.1684149503707886,
3.6248881816864014,
-1.2786694765090942
],
[
-5.969155788421631,
-1.5039232969284058,
0.10372185707092285
],
[
-4.6694207191467285,
-0.27832141518592834,
-0.806489884853363
],
[
4.962291717529297,
0.4586012363433838,
-0.3654768764972687
],
[
9.40056037902832,
-2.8818140029907227,
-29.61442756652832
],
[
-1.6361302137374878,
-3.7732059955596924,
-0.6223303079605103
],
[
-4.140696048736572,
-2.065836191177368,
-30.10100746154785
],
[
0.9640664458274841,
4.279131889343262,
-0.5380651950836182
],
[
7.441300868988037,
4.995643615722656,
-33.0462532043457
],
[
-4.705141067504883,
-0.463481068611145,
-0.8506729602813721
],
[
-1.6236783266067505,
0.5092697143554688,
-36.96876525878906
],
[
-4.365501880645752,
2.2534351348876953,
38.59953689575195
],
[
7.103740692138672,
-0.4280407130718231,
0.10987871885299683
],
[
-7.729448318481445,
-3.2420713901519775,
32.806556701660156
],
[
0.2915445566177368,
-5.750926494598389,
-0.1252320110797882
],
[
4.185888290405273,
0.8364711403846741,
29.824037551879883
],
[
-0.27911004424095154,
6.172175884246826,
0.6259466409683228
],
[
-3.320403814315796,
0.1847040057182312,
27.5345516204834
],
[
-6.496292591094971,
-0.09045206755399704,
0.3311556577682495
],
[
6.63822078704834,
0.3917289078235626,
1.3009952306747437
],
[
5.6552324295043945,
-1.4015988111495972,
-0.05072972923517227
],
[
0.0293014794588089,
-6.543801307678223,
0.9154128432273865
],
[
1.288560390472412,
-4.487124919891357,
-0.10963349789381027
],
[
0.06628970056772232,
5.3406243324279785,
1.4082398414611816
],
[
-1.7731801271438599,
5.431182384490967,
0.14473268389701843
],
[
-7.19645881652832,
0.19161495566368103,
1.5120906829833984
],
[
-5.764054298400879,
0.12094821035861969,
0.2675546109676361
]
] | null |
[
[
345.26934814453125,
13.700090408325195,
-9.298025131225586
],
[
13.700090408325195,
382.7483215332031,
-0.7270230054855347
],
[
-9.298025131225586,
-0.7270230054855347,
170.57594299316406
]
] | true | null | null | 7.904389 | null | 12.430086 | 38.910922 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:20:18 |
6594503569552519597357978011403760644927557795067903499782470604894510105799896436033995444272653437069798910697283207774308202422422264323854326454921883
|
PO_6594503569552519597357978
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_11_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
5024590112572864530946973400084427423815126234478256424210271907920248308284777638097074924605247523663770833712520169758947780443258996341884113121849701
|
CO_5024590112572864530946973
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
1.5026170015335083,
0,
5.008724212646484
]
] |
[
[
0.11058399826288223,
0.09359599649906158,
0.1882389932870865
],
[
5.476553916931152,
0.07267200201749802,
2.818557024002075
],
[
5.3756232261657715,
2.973992109298706,
0.1380780041217804
],
[
5.415765762329102,
2.990849018096924,
2.795146942138672
],
[
2.9558539390563965,
0.11159999668598175,
0.24653999507427216
],
[
2.9746880531311035,
0.06453300267457962,
2.798619031906128
],
[
2.928895950317383,
2.9634130001068115,
0.20991800725460052
],
[
3.0320520401000977,
3.021475076675415,
2.832534074783325
],
[
1.5043740272521973,
1.5444869995117188,
1.3998229503631592
],
[
1.5163040161132812,
1.5142689943313599,
4.065852165222168
],
[
1.5571479797363281,
4.448915958404541,
1.459507942199707
],
[
1.5655100345611572,
4.363677978515625,
4.008313179016113
],
[
4.4697980880737305,
1.5000170469284058,
1.426071047782898
],
[
4.448901176452637,
1.531877040863037,
4.098801136016846
],
[
4.407455921173096,
4.401732921600342,
1.4340109825134277
],
[
4.469356060028076,
4.34839391708374,
4.049046039581299
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10195335830656082552085740191882609913082020403463643004013080657908668462802932399418108667791541838936460613287862983940239749085696100806472823685202876
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.195834636688232,
9.722942352294922,
16.396909713745117
],
[
4.95366907119751,
6.266149997711182,
-2.625953197479248
],
[
2.2314000129699707,
-0.9246039986610413,
11.20035457611084
],
[
3.9626104831695557,
-1.9119843244552612,
-1.9421862363815308
],
[
-0.27494990825653076,
8.42829704284668,
18.78740882873535
],
[
0.5967137813568115,
3.92124080657959,
-0.29878345131874084
],
[
-0.7392638921737671,
-0.5710527300834656,
13.239901542663574
],
[
-1.1076401472091675,
-1.8648478984832764,
-0.8424555659294128
],
[
0.7705117464065552,
0.8999439477920532,
1.071844458580017
],
[
0.32548514008522034,
0.6100572943687439,
-12.940722465515137
],
[
-0.4737738370895386,
-4.006587505340576,
0.6540883779525757
],
[
0.046409349888563156,
-8.147971153259277,
-21.492170333862305
],
[
-3.83652663230896,
1.0916153192520142,
1.9513236284255981
],
[
-2.1351864337921143,
-0.3201104700565338,
-10.732590675354004
],
[
-5.355030059814453,
-5.168575286865234,
2.306201934814453
],
[
-4.155329704284668,
-8.023343086242676,
-14.732308387756348
]
] | null |
[
[
67.23818969726562,
3.7597110271453857,
-9.432372093200684
],
[
3.7597110271453857,
180.42355346679688,
9.640031814575195
],
[
-9.432372093200684,
9.640031814575195,
157.97622680664062
]
] | true | null | null | -21.727373 | null | 10.418455 | 22.984886 |
{"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
| 2024-08-16T15:21:31 |
6743035086945400456102534265045905864487000818966552888973294239794879999262862409341834946256559415298055734764357615090781602604301645504117500847364709
|
PO_6743035086945400456102534
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_10_15"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
10340162566868801677350145700635866830109959933250862377763537370691142385713432075563766194835625615774717037500735191187576481436933615370624999272052909
|
CO_1034016256686880167735014
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.11751300096511841,
0.055013999342918396,
4.202455043792725
],
[
0.1385120004415512,
0.04034600034356117,
12.515769004821777
],
[
1.3528200387954712,
2.235253095626831,
4.240265846252441
],
[
1.3298139572143555,
2.175715923309326,
12.528270721435547
],
[
1.3205629587173462,
-2.105051040649414,
4.186543941497803
],
[
1.3248250484466553,
-2.0628468990325928,
12.543577194213867
],
[
2.5328269004821777,
0.09282500296831131,
4.218504905700684
],
[
2.5457570552825928,
0.06367699801921844,
12.536861419677734
],
[
1.3696269989013672,
-0.672340989112854,
6.324785232543945
],
[
1.3566099405288696,
-0.6961110234260559,
14.344927787780762
],
[
2.6229910850524902,
1.4591130018234253,
6.332365989685059
],
[
2.5279500484466553,
1.471305012702942,
14.274319648742676
],
[
2.5929489135742188,
-2.8037960529327393,
6.325544834136963
],
[
2.707442045211792,
-2.8170409202575684,
14.26010513305664
],
[
3.7925710678100586,
-0.668516993522644,
6.353424072265625
],
[
3.855591058731079,
-0.665028989315033,
14.179956436157227
],
[
0.08578400313854218,
0.017134999856352806,
0.5353999733924866
],
[
0.10384000092744827,
0.06455399841070175,
8.41480827331543
],
[
3.5745489597320557,
-1.8425649404525757,
0.4691239893436432
],
[
1.3373349905014038,
2.2357819080352783,
8.410627365112305
],
[
1.3899999856948853,
-2.15208101272583,
0.46097999811172485
],
[
1.3556139469146729,
-2.1100640296936035,
8.370403289794922
],
[
2.56541109085083,
0.022259000688791275,
0.4121190011501312
],
[
2.534316062927246,
0.06954199820756912,
8.362190246582031
],
[
1.4087649583816528,
0.8006020188331604,
2.1299400329589844
],
[
1.410925030708313,
0.7934809923171997,
10.460553169250488
],
[
2.640083074569702,
2.9392220973968506,
2.1958611011505127
],
[
2.603048086166382,
2.9291610717773438,
10.483763694763184
],
[
2.570650100708008,
-1.3848580121994019,
2.19527006149292
],
[
2.642164945602417,
-1.3763970136642456,
10.480709075927734
],
[
3.8350350856781006,
0.7535139918327332,
2.177825927734375
],
[
3.8318541049957275,
0.7923759818077087,
10.480704307556152
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8987485761294533025874811009991140934350503726516086894850472431638208793859532422744414452293128956443593058323883772088011909693742776971959136945985261
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.306147813796997,
0.45996180176734924,
1.008854866027832
],
[
3.4518017768859863,
0.6501723527908325,
-5.838564872741699
],
[
-0.5056394338607788,
-3.1562817096710205,
0.4945017397403717
],
[
-0.3611726760864258,
-3.2845382690429688,
-5.540781021118164
],
[
0.6160646080970764,
3.445901393890381,
0.8502092957496643
],
[
1.219130039215088,
2.3325321674346924,
-3.703500509262085
],
[
-2.9533119201660156,
-0.7657045125961304,
0.4282272458076477
],
[
-2.7758066654205322,
-0.2012384533882141,
-3.2790675163269043
],
[
2.650294303894043,
0.17604272067546844,
-0.32345670461654663
],
[
1.4567711353302002,
-0.9376452565193176,
-10.844260215759277
],
[
-0.9997411966323853,
-2.326646089553833,
-0.44220709800720215
],
[
-1.6177252531051636,
-2.570578098297119,
-10.058623313903809
],
[
0.4567870497703552,
2.662919044494629,
-0.33603745698928833
],
[
-1.661414384841919,
2.6378917694091797,
-10.541658401489258
],
[
-2.5420660972595215,
-0.04544350877404213,
-0.5631135106086731
],
[
-4.235890865325928,
1.8422335386276245,
-8.285762786865234
],
[
3.8626043796539307,
-0.7758897542953491,
7.4471964836120605
],
[
3.6453163623809814,
-0.15945065021514893,
-0.023913869634270668
],
[
2.598792552947998,
-2.327136278152466,
9.749567985534668
],
[
0.2506086230278015,
-3.410832166671753,
-0.10911314189434052
],
[
0.8597597479820251,
3.3586254119873047,
9.550092697143555
],
[
-0.1864774525165558,
3.545457601547241,
0.4282453656196594
],
[
-0.8198960423469543,
0.9659979343414307,
9.79927921295166
],
[
-3.082047462463379,
-0.05905546993017197,
0.31592485308647156
],
[
3.2904038429260254,
-0.10175111144781113,
4.219395160675049
],
[
2.8452835083007812,
-0.6124220490455627,
-0.24950921535491943
],
[
0.07781048119068146,
-5.109767913818359,
4.703205585479736
],
[
0.7081964015960693,
-2.894129753112793,
-0.39193275570869446
],
[
-0.6461961269378662,
3.7112441062927246,
5.147919178009033
],
[
-1.1363990306854248,
3.249006509780884,
-0.24916398525238037
],
[
-4.638216495513916,
-0.18441785871982574,
6.8357696533203125
],
[
-3.132929801940918,
-0.11651649326086044,
-0.20264703035354614
]
] | null |
[
[
196.27687072753906,
5.488501071929932,
3.275196075439453
],
[
5.488501071929932,
217.65260314941406,
-1.7136640548706055
],
[
3.275196075439453,
-1.7136640548706055,
212.86221313476562
]
] | true | null | null | -77.100342 | null | 5.627485 | 10.992967 |
{"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
| 2024-08-16T14:31:18 |
11426081617182810631546538313158021753603376051958472531711881132011016560724015219224834970167097516338172077860201727670065721049205445524096640561915612
|
PO_1142608161718281063154653
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_11_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
13327179332166664050580678610743497613782562896270307320034744147827595587381806409094598521891588329611785717919752634121733756884417668236844885869779068
|
CO_1332717933216666405058067
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
7.468900203704834,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.15712299942970276,
0.04514700174331665,
0.08156699687242508
],
[
0.2922010123729706,
5.5906548500061035,
2.7106759548187256
],
[
7.220998764038086,
2.4782190322875977,
0.01902499981224537
],
[
7.294524192810059,
3.517016887664795,
3.243208885192871
],
[
2.9758100509643555,
0.049536000937223434,
0.18398700654506683
],
[
2.795999050140381,
5.550830841064453,
2.9976630210876465
],
[
2.778362989425659,
2.8920938968658447,
5.437859058380127
],
[
3.0895280838012695,
2.9132540225982666,
2.908237934112549
],
[
1.343500018119812,
1.8303439617156982,
1.6748650074005127
],
[
1.2006280422210693,
1.4398980140686035,
4.1494622230529785
],
[
1.5451949834823608,
4.14640998840332,
1.4110660552978516
],
[
1.5409799814224243,
4.425650119781494,
4.567191123962402
],
[
4.28007698059082,
1.5216020345687866,
1.3432940244674683
],
[
4.268608093261719,
1.199383020401001,
3.9752750396728516
],
[
4.6453328132629395,
4.683166027069092,
1.8507280349731445
],
[
4.800710201263428,
4.5822272300720215,
4.421813011169434
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12912198452729562762527740880623149520568675917626053197090138839625425097082429064573191661729509483487090621674572241809983022579075100350812396970559678
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.7464525103569031,
0.12131761759519577,
0.6670321226119995
],
[
-0.9887170791625977,
1.5551228523254395,
-0.378048837184906
],
[
-0.4164542257785797,
0.9090492725372314,
-0.12512251734733582
],
[
-1.0542776584625244,
-2.0593626499176025,
0.0677487924695015
],
[
-0.22004061937332153,
-0.18868200480937958,
-0.46563780307769775
],
[
-0.25023019313812256,
0.3549853563308716,
-0.8246344327926636
],
[
1.812991976737976,
-1.5728744268417358,
1.1116058826446533
],
[
-0.011746780015528202,
0.9023804068565369,
0.33206889033317566
],
[
0.11721543222665787,
-1.0974534749984741,
-0.23008908331394196
],
[
0.6688157916069031,
0.5546656847000122,
0.19303952157497406
],
[
-0.1329505443572998,
0.07571910321712494,
-0.5935823321342468
],
[
-1.186349868774414,
0.31432485580444336,
-0.6167792081832886
],
[
0.6997135877609253,
0.33674687147140503,
0.22129032015800476
],
[
1.069231629371643,
0.5703814625740051,
1.0066137313842773
],
[
0.6476550102233887,
-0.25242120027542114,
-0.402411550283432
],
[
-0.007474049925804138,
-0.5190507173538208,
0.03964778035879135
]
] | null |
[
[
-4.409210205078125,
0.11639799922704697,
2.092444896697998
],
[
0.11639799922704697,
1.1764240264892578,
0.4978260099887848
],
[
2.092444896697998,
0.4978260099887848,
-6.276493072509766
]
] | true | null | null | -52.20063 | null | 1.188106 | 2.645098 |
{"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
| 2024-08-16T15:37:51 |
658861169628706941581809019473302597211192955419359369871928384298379043925466731117201869956178551135707842987099331413495965786790923463127870579477001
|
PO_6588611696287069415818090
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_0_12"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
7640070872142385695275533066968379322018864864424262699034865387304598514300578475109548385977679661023693537163276072521209771776160472398773210838770633
|
CO_7640070872142385695275533
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.745307922363281,
0,
0
],
[
0,
4.021716117858887,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
5.342924118041992,
3.983496904373169,
5.071744918823242
],
[
0.32043901085853577,
0.8616930246353149,
2.8751471042633057
],
[
5.405501842498779,
1.8995490074157715,
0.7811440229415894
],
[
0.3860529959201813,
2.8339099884033203,
2.8409628868103027
],
[
3.2564809322357178,
0.895941972732544,
5.658679962158203
],
[
2.4813640117645264,
3.8951759338378906,
2.2396650314331055
],
[
3.286724090576172,
2.863219976425171,
0.05093599855899811
],
[
2.423762083053589,
1.876081943511963,
3.537075996398926
],
[
1.850311040878296,
1.8614269495010376,
1.3600870370864868
],
[
1.0903559923171997,
1.933161973953247,
5.021174907684326
],
[
1.0967849493026733,
3.944880962371826,
0.749521017074585
],
[
1.79121994972229,
3.948162078857422,
4.275917053222656
],
[
3.9988839626312256,
1.936113953590393,
2.208336114883423
],
[
4.635125160217285,
1.9248980283737183,
4.299810886383057
],
[
4.663012981414795,
3.983609914779663,
1.384848952293396
],
[
3.9335250854492188,
3.8739500045776367,
3.6074209213256836
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12809093988056791977371068996912200691383763812670336249760882920845496791756385807767468016520021114558735389609963305135299182441143686337256570486989950
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.6354531049728394,
-0.8326618671417236,
-0.7161818146705627
],
[
-0.04796743020415306,
-1.4985191822052002,
0.2277325987815857
],
[
1.0422406196594238,
1.1593254804611206,
-1.9670710563659668
],
[
-0.22024062275886536,
2.297070264816284,
0.02256954088807106
],
[
-0.8077647686004639,
-1.8878332376480103,
0.33750119805336
],
[
0.3201919198036194,
-0.18378877639770508,
-2.229559898376465
],
[
-0.7226499319076538,
2.401867151260376,
-0.21383757889270782
],
[
1.6848511695861816,
0.5895555019378662,
-0.7024041414260864
],
[
-0.14041957259178162,
0.7048466205596924,
1.2528512477874756
],
[
-1.5487548112869263,
0.4503829777240753,
0.9500654935836792
],
[
-0.14575235545635223,
-1.1165268421173096,
-1.2499980926513672
],
[
-0.8541379570960999,
-1.353094220161438,
2.0925638675689697
],
[
-1.5336289405822754,
0.08369751274585724,
0.04418542981147766
],
[
1.0799810886383057,
0.0629032775759697,
0.47029662132263184
],
[
-0.7509213089942932,
-1.4408152103424072,
1.938899040222168
],
[
1.0092297792434692,
0.5653685927391052,
-0.2573738992214203
]
] | null |
[
[
110.62451171875,
1.2266939878463745,
-0.8253369927406311
],
[
1.2266939878463745,
120.66869354248047,
0.07179400324821472
],
[
-0.8253369927406311,
0.07179400324821472,
115.5860824584961
]
] | true | null | null | -38.459312 | null | 1.946522 | 2.634244 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:34:33 |
3530491560423520477212599292434126948250866173275140071149707785181005058492040105012787658130190928729105092440138075185614497751732087622738401008002548
|
PO_3530491560423520477212599
|
{"materials-project-id": "mp-998890", "temperature": 350, "hash": "5096852878689515016501519137647041277318562615957346898746705246862001292625955660385283619557475362347468767434788720605015326195582311326854336345634479", "id": "MD_5096852878689515016501519"}
|
MD_5096852878689515016501519
| null |
[
"Cu_iter1_4_mp-998890_elastic_B222_dist03_3_350_3"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
5769905791647513683384777673813991145511100063811036491091212857545003266975935888617015820770432467884996825170689798997358591558234574492474521854166753
|
CO_5769905791647513683384777
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.08048500120639801,
0.0652180016040802,
0.08499599993228912
],
[
0.12277700006961823,
0.01776699908077717,
3.6894240379333496
],
[
0.01091699954122305,
3.7133700847625732,
0.085098996758461
],
[
0.007809000089764595,
3.6925768852233887,
3.6334550380706787
],
[
3.6822869777679443,
0.08016899973154068,
0.06915199756622314
],
[
3.648521900177002,
0.08686099946498871,
3.7088189125061035
],
[
3.717482089996338,
3.630007028579712,
0.0238489992916584
],
[
3.6762499809265137,
3.7007501125335693,
3.6396989822387695
],
[
6.585971832275391,
1.8766759634017944,
1.845999002456665
],
[
0.031557001173496246,
1.842663049697876,
5.482983112335205
],
[
0.04292599856853485,
5.418978214263916,
1.9001679420471191
],
[
0.030438000336289406,
5.43440580368042,
5.480381011962891
],
[
3.648514986038208,
1.815119981765747,
1.8874800205230713
],
[
3.725404977798462,
1.8889859914779663,
5.506597995758057
],
[
3.6936490535736084,
5.473505020141602,
1.8987360000610352
],
[
3.6224489212036133,
5.468830108642578,
5.4530029296875
],
[
1.8842990398406982,
0.0023419999051839113,
1.8490350246429443
],
[
1.8734869956970215,
0.03423599898815155,
5.449923992156982
],
[
1.807060956954956,
3.656687021255493,
1.8333189487457275
],
[
1.8761839866638184,
3.653636932373047,
5.50494384765625
],
[
5.434661865234375,
0.05734099820256233,
1.8665800094604492
],
[
5.446039199829102,
0.10073500126600266,
5.445228099822998
],
[
5.4517011642456055,
3.697930097579956,
1.8744080066680908
],
[
5.447661876678467,
3.646939992904663,
5.493803977966309
],
[
1.8345940113067627,
1.8437579870224,
0.06634499877691269
],
[
1.895609974861145,
1.887531042098999,
3.6745879650115967
],
[
1.8704700469970703,
5.498356819152832,
0.08842899650335312
],
[
1.9060490131378174,
5.500240802764893,
3.688025951385498
],
[
5.4569501876831055,
1.8178609609603882,
0.10387399792671204
],
[
5.457529067993164,
1.8606539964675903,
3.6385788917541504
],
[
5.513649940490723,
5.476842880249023,
0.10130800306797028
],
[
5.500060081481934,
5.501467227935791,
3.668065071105957
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7904166050756638171359187128237469168210470775986026039964248837336055437867513410215630423240877704748943784484426920832175868143558364933071214262890696
| 1 |
VASP
|
DFT-PBE
| null |
[
[
15.968998908996582,
16.05967903137207,
-1.095713496208191
],
[
16.480484008789062,
17.627622604370117,
-0.3797451853752136
],
[
5.363846302032471,
-1.9382299184799194,
-0.7804141640663147
],
[
5.544092178344727,
-0.9721562266349792,
1.2532539367675781
],
[
-0.11908792704343796,
4.0531487464904785,
-0.5267741084098816
],
[
0.7214167714118958,
5.208655834197998,
-0.5541163682937622
],
[
-0.5459649562835693,
0.17697776854038239,
0.4000677466392517
],
[
-0.24716626107692719,
-0.4121522903442383,
0.18274779617786407
],
[
6.021785736083984,
0.041464708745479584,
0.6488390564918518
],
[
5.077661514282227,
0.9193645715713501,
0.14213131368160248
],
[
15.048741340637207,
-12.748336791992188,
-0.34057262539863586
],
[
13.691890716552734,
-13.521172523498535,
1.356629490852356
],
[
-0.23521508276462555,
0.5891219973564148,
-0.15833108127117157
],
[
-0.6660947203636169,
-0.011576100252568722,
-0.1596333384513855
],
[
-0.6722862720489502,
-5.248311519622803,
-0.3151748478412628
],
[
1.113968849182129,
-5.157886028289795,
1.1774559020996094
],
[
-0.505435585975647,
5.67940092086792,
0.8029165267944336
],
[
-0.8203323483467102,
5.531761169433594,
1.4071069955825806
],
[
0.6463335752487183,
-0.16076332330703735,
0.14054152369499207
],
[
-0.08476398885250092,
-0.13942794501781464,
-0.032626260071992874
],
[
-12.792104721069336,
14.653115272521973,
0.4279579222202301
],
[
-13.54125690460205,
12.815214157104492,
1.2972373962402344
],
[
-6.099893569946289,
-1.1407122611999512,
-0.36490678787231445
],
[
-4.518901824951172,
-0.24815906584262848,
-0.2513302266597748
],
[
0.28605780005455017,
0.28426840901374817,
-0.1366277039051056
],
[
-0.20258300006389618,
0.16692876815795898,
0.014563499949872494
],
[
0.5303108096122742,
-5.530181884765625,
-1.4300103187561035
],
[
0.04014325886964798,
-6.406045913696289,
-0.696569561958313
],
[
-4.880444049835205,
1.039222240447998,
-1.384475588798523
],
[
-4.445052623748779,
-0.3060327470302582,
0.6960738897323608
],
[
-17.46561622619629,
-15.152793884277344,
-1.7006254196166992
],
[
-18.686870574951172,
-15.75062370300293,
0.3562268614768982
]
] | null |
[
[
171.873291015625,
4.63346004486084,
0.8260229825973511
],
[
4.63346004486084,
172.9429168701172,
1.261003017425537
],
[
0.8260229825973511,
1.261003017425537,
145.314208984375
]
] | true | null | null | -79.841476 | null | 8.207921 | 24.441935 |
{"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
| 2024-08-16T14:39:26 |
13071788633938150710709599954899855831248194211709666087121765440261839939006503902188560926731830678767482075171207939416564187953093236355789353020003620
|
PO_1307178863393815071070959
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_3_17"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
408888170527600618269390221029888067623375884639698997114274798622967345425792251666525436485692334607597580009996223577057919361061409503492198245020972
|
CO_4088881705276006182693902
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.0930590033531189,
0.11412200331687927,
0.0061969999223947525
],
[
0.07752099633216858,
0.08087100088596344,
2.7900331020355225
],
[
0.07618699967861176,
2.940958023071289,
0.09326200187206268
],
[
0.08521199971437454,
2.984684944152832,
2.768526077270508
],
[
2.9515109062194824,
0.07736799865961075,
0.07485099881887436
],
[
2.94765305519104,
0.025608999654650688,
2.7936830520629883
],
[
2.958751916885376,
3.022892951965332,
0.026924999430775642
],
[
2.996593952178955,
2.9967501163482666,
2.807034969329834
],
[
1.5418339967727661,
1.5700819492340088,
1.4078799486160278
],
[
1.5091689825057983,
1.5440670251846313,
4.229179859161377
],
[
1.4823249578475952,
4.477805137634277,
1.4585950374603271
],
[
1.567742943763733,
4.468955993652344,
4.223775863647461
],
[
4.428417205810547,
1.4667619466781616,
1.4093279838562012
],
[
4.41293478012085,
1.4776209592819214,
4.161452770233154
],
[
4.411791801452637,
4.426979064941406,
1.3826509714126587
],
[
4.3983988761901855,
4.421940803527832,
4.219790935516357
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9689994107334001041769111460518107451252883479467178647819558849121116228218065555425526256022221043502644694422983946032675989189514512604877425302623621
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.50839376449585,
4.844548225402832,
1.0925697088241577
],
[
4.533424377441406,
4.384504318237305,
1.1235628128051758
],
[
2.536282539367676,
-0.21343743801116943,
-0.7285692691802979
],
[
2.3194563388824463,
-0.6799639463424683,
0.6004045605659485
],
[
-0.31181663274765015,
3.3865227699279785,
0.2516658306121826
],
[
0.13847345113754272,
3.491995334625244,
0.02677242085337639
],
[
-0.44539138674736023,
-1.2045587301254272,
0.3071119785308838
],
[
-0.7649726271629333,
-1.0226027965545654,
-0.05120927840471268
],
[
0.7267589569091797,
0.38528719544410706,
0.31088969111442566
],
[
0.8945682048797607,
0.7803677916526794,
-0.626701831817627
],
[
0.8651807308197021,
-3.4445691108703613,
-0.8389362692832947
],
[
-0.5575592517852783,
-3.5062460899353027,
-0.7401302456855774
],
[
-3.2123842239379883,
1.4776675701141357,
0.42714476585388184
],
[
-3.0073163509368896,
1.9103389978408813,
-0.22422058880329132
],
[
-4.6714653968811035,
-4.952497482299805,
0.30492809414863586
],
[
-4.551232814788818,
-5.6372857093811035,
-1.24647855758667
]
] | null |
[
[
57.65974426269531,
3.218003034591675,
0.5992559790611267
],
[
3.218003034591675,
57.45138168334961,
1.1651569604873657
],
[
0.5992559790611267,
1.1651569604873657,
66.10305786132812
]
] | true | null | null | -49.220604 | null | 3.703745 | 7.416587 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:01:40 |
5093355498267257620674853281663355864448808286816642423607317706687518444944881750284639896333578874859783278766004765676925513143181252709051288548231035
|
PO_5093355498267257620674853
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_3_5"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
9741995412522491146449418842236835959767253535844585784001023724588248395094572973130493938931055253649509764018597372917938832227480087423267522789907956
|
CO_9741995412522491146449418
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
1.9772089719772339,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.3750860095024109,
0.29005101323127747,
0.2327529937028885
],
[
0.3951509892940521,
0.19407899677753448,
3.6582319736480713
],
[
0.4375379979610443,
3.716002941131592,
0.12021200358867645
],
[
0.47914600372314453,
3.7344510555267334,
3.7130849361419678
],
[
3.622278928756714,
6.796010971069336,
0.26470598578453064
],
[
3.663788080215454,
6.742156982421875,
3.63293194770813
],
[
3.656481981277466,
3.6666419506073,
0.18151900172233582
],
[
3.6273610591888428,
3.628169059753418,
3.655791997909546
],
[
0.44581300020217896,
1.8655890226364136,
1.8898999691009521
],
[
0.4142870008945465,
1.8644649982452393,
5.382863998413086
],
[
0.26254498958587646,
5.568539142608643,
1.9208990335464478
],
[
0.33381199836730957,
5.461647987365723,
5.303144931793213
],
[
3.664705991744995,
1.8171950578689575,
1.8299479484558105
],
[
3.640028953552246,
1.85909104347229,
5.393174171447754
],
[
3.6052770614624023,
5.333278179168701,
1.8510769605636597
],
[
3.574810028076172,
5.346940994262695,
5.324248790740967
],
[
1.8922300338745117,
6.7718400955200195,
1.841163992881775
],
[
1.9139620065689087,
6.815481185913086,
5.299073219299316
],
[
1.8175630569458008,
3.66511607170105,
1.835379958152771
],
[
1.9476460218429565,
3.66157603263855,
5.383172035217285
],
[
5.260223865509033,
6.520707130432129,
1.849431037902832
],
[
5.173721790313721,
6.709574222564697,
5.3488969802856445
],
[
5.081435203552246,
3.6458899974823,
1.8860089778900146
],
[
5.09033203125,
3.6763100624084473,
5.308567047119141
],
[
1.9199440479278564,
1.8700499534606934,
0.12995199859142303
],
[
1.8714749813079834,
1.8928630352020264,
3.6707749366760254
],
[
1.9000459909439087,
5.343006134033203,
0.2338770031929016
],
[
1.9221220016479492,
5.356283187866211,
3.6180760860443115
],
[
5.092823028564453,
1.8603450059890747,
0.1462090015411377
],
[
5.058073997497559,
1.787943959236145,
3.7096691131591797
],
[
5.149700164794922,
5.235701084136963,
0.21037299931049347
],
[
5.150279998779297,
5.344162940979004,
3.664767026901245
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2486492590977277331947367705282648158455549437011708547448704450062080749942941918570001098357293381074645097805914047176259989350586089785519534005531941
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.3035438060760498,
3.4196882247924805,
2.284395456314087
],
[
0.7710384726524353,
5.250087738037109,
-0.891071617603302
],
[
0.1997060328722,
0.5854737162590027,
2.965329647064209
],
[
2.172433376312256,
-0.09968484938144684,
-0.8521735072135925
],
[
-2.052645683288574,
2.2148759365081787,
1.9061462879180908
],
[
-3.67048978805542,
3.5368332862854004,
-1.4690617322921753
],
[
-3.8957252502441406,
-1.6688895225524902,
3.8459315299987793
],
[
-2.302213430404663,
-0.7557838559150696,
-1.3033843040466309
],
[
2.2039589881896973,
1.927945852279663,
0.6972440481185913
],
[
0.7967774868011475,
2.547830581665039,
-3.803145408630371
],
[
1.4098331928253174,
-0.9530053734779358,
0.41649341583251953
],
[
2.0039610862731934,
-1.1686650514602661,
-1.718729019165039
],
[
-1.6928220987319946,
0.8735703825950623,
1.950463056564331
],
[
-3.8720998764038086,
0.7723895907402039,
-5.040999889373779
],
[
-3.6484756469726562,
-3.8664040565490723,
1.957082986831665
],
[
-2.675196886062622,
-3.1803057193756104,
-2.7882816791534424
],
[
4.101925373077393,
3.9639761447906494,
2.11015248298645
],
[
3.6238455772399902,
2.596283435821533,
-2.62471079826355
],
[
2.130016803741455,
-0.25188392400741577,
1.3567873239517212
],
[
2.990041732788086,
-0.5525333285331726,
-4.376865386962891
],
[
-1.3724209070205688,
0.937186062335968,
1.0676947832107544
],
[
-1.7306276559829712,
0.28007012605667114,
-1.9768686294555664
],
[
-2.1715447902679443,
-1.80420982837677,
1.2378019094467163
],
[
-1.3995760679244995,
-2.2172672748565674,
-3.473628044128418
],
[
3.3597333431243896,
1.690801978111267,
5.136783123016357
],
[
2.5970425605773926,
0.8414573669433594,
-1.0849542617797852
],
[
1.7666215896606445,
-2.602780818939209,
2.238421678543091
],
[
2.635698080062866,
-2.8614556789398193,
-1.0101131200790405
],
[
-0.13427482545375824,
-0.5634492039680481,
3.582374334335327
],
[
-1.8678553104400635,
0.3692883253097534,
-1.3945562839508057
],
[
-0.7490314245223999,
-4.082667350769043,
1.782747507095337
],
[
-0.8299933075904846,
-5.187900543212891,
-0.7265459895133972
]
] | null |
[
[
264.94488525390625,
38.31047439575195,
2.5830469131469727
],
[
38.31047439575195,
181.12200927734375,
0.7265459895133972
],
[
2.5830469131469727,
0.7265459895133972,
181.0906524658203
]
] | true | null | null | -76.467377 | null | 4.021075 | 6.403235 |
{"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
| 2024-08-16T15:30:53 |
5574175404872354753408492292545785665269950551635964345337488640197927765416415561956698106893150811315925939543629736342616932608258473812690058806618609
|
PO_5574175404872354753408492
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_6_15"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
1528485448589310367630965506856861630264955453659930139398886255599748108419361684997799744239917958373236527806050586545658271193164623495907634584141580
|
CO_1528485448589310367630965
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.400447845458984,
0
],
[
2.311945915222168,
4.400447845458984,
0
],
[
0,
0,
49.487884521484375
]
] |
[
[
0.16449399292469025,
0.11979199945926666,
9.24746322631836
],
[
0.23597100377082825,
-0.03382999822497368,
34.08262252807617
],
[
3.5293428897857666,
-2.059075117111206,
9.372255325317383
],
[
1.3357009887695312,
2.303834915161133,
34.095829010009766
],
[
1.32778799533844,
-2.1505401134490967,
9.246051788330078
],
[
1.4140629768371582,
-2.063101053237915,
34.03158187866211
],
[
2.5132079124450684,
0.09415300190448761,
9.333904266357422
],
[
2.3988349437713623,
-0.004224999807775021,
34.06739044189453
],
[
1.3606740236282349,
-0.7193499803543091,
7.165676116943359
],
[
1.368116021156311,
-0.9274640083312988,
31.99791145324707
],
[
2.5694799423217773,
1.4320809841156006,
7.2332987785339355
],
[
2.662092924118042,
1.5585830211639404,
31.93800163269043
],
[
2.637808084487915,
-2.9452240467071533,
7.115993022918701
],
[
2.6666369438171387,
-2.931934118270874,
31.97812271118164
],
[
3.8229129314422607,
-0.7721940279006958,
7.127739906311035
],
[
3.699281930923462,
-0.49179700016975403,
32.004268646240234
],
[
1.432979941368103,
0.6973770260810852,
11.182305335998535
],
[
1.4105169773101807,
0.6274740099906921,
36.23725891113281
],
[
2.4451611042022705,
2.8518459796905518,
11.383795738220215
],
[
2.7028160095214844,
2.8336310386657715,
36.23979568481445
],
[
2.4438140392303467,
-1.4753179550170898,
11.442587852478027
],
[
2.590229034423828,
-1.3353090286254883,
36.12040710449219
],
[
3.754049062728882,
0.6849250197410583,
11.391131401062012
],
[
3.697037935256958,
0.8934080004692078,
36.06231689453125
],
[
2.342437982559204,
-4.277928829193115,
15.450162887573242
],
[
0.1864279955625534,
0.13679400086402893,
40.17201614379883
],
[
1.3736900091171265,
2.281187057495117,
15.543222427368164
],
[
1.3444809913635254,
2.2487850189208984,
40.22685623168945
],
[
1.3709089756011963,
-2.140285015106201,
15.563105583190918
],
[
1.2938259840011597,
-2.064389944076538,
40.29368209838867
],
[
2.4563748836517334,
0.007911999709904194,
15.548295974731445
],
[
2.530255079269409,
0.10597500205039978,
40.25900650024414
],
[
1.4880019426345825,
-0.49469301104545593,
13.456501007080078
],
[
1.368522047996521,
-0.6551139950752258,
38.15753173828125
],
[
2.578200101852417,
1.6380059719085693,
13.604679107666016
],
[
2.6053550243377686,
1.3496040105819702,
38.22463607788086
],
[
2.6165359020233154,
-2.904582977294922,
13.527292251586914
],
[
2.59688401222229,
-2.781496047973633,
38.24147415161133
],
[
3.9063680171966553,
-0.7216600179672241,
13.3983793258667
],
[
3.7071259021759033,
-0.8055059909820557,
38.15501022338867
],
[
1.4258619546890259,
0.8377230167388916,
17.568674087524414
],
[
1.447322964668274,
0.6793569922447205,
42.23390579223633
],
[
2.509119987487793,
2.95967698097229,
17.74578285217285
],
[
2.6215739250183105,
2.962038993835449,
42.34101486206055
],
[
2.738495111465454,
-1.4172070026397705,
17.686368942260742
],
[
2.6098930835723877,
-1.3870739936828613,
42.53257369995117
],
[
3.802212953567505,
0.823951005935669,
17.708759307861328
],
[
3.692570924758911,
0.945235013961792,
42.40610122680664
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12298210182609448815882065492226204497331648198815990334518330994859439183986205711270418537427638023684641664917290877410221156095243405266056264533636479
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.38973891735076904,
-0.6613441109657288,
-0.44388067722320557
],
[
-1.8446035385131836,
1.0411779880523682,
0.2463499754667282
],
[
1.5598044395446777,
-0.29709380865097046,
-0.9420865774154663
],
[
1.1505869626998901,
-0.8734363317489624,
-0.12499377876520157
],
[
-1.1276516914367676,
0.4545522630214691,
0.1595924347639084
],
[
-0.9809709191322327,
-2.030777931213379,
0.31944993138313293
],
[
-0.1237417608499527,
-0.3734332323074341,
-1.3219616413116455
],
[
2.2919647693634033,
1.6213411092758179,
-0.33336886763572693
],
[
1.9976065158843994,
-0.35316675901412964,
-0.16842108964920044
],
[
0.8873510956764221,
2.4360907077789307,
-0.959699809551239
],
[
0.6919416189193726,
-0.1686255931854248,
-0.3969555199146271
],
[
-1.5700591802597046,
-1.0829763412475586,
-0.2215614765882492
],
[
-0.9576514363288879,
0.383010596036911,
-0.21584193408489227
],
[
0.5632648468017578,
0.0538664311170578,
-0.270552396774292
],
[
-1.9962761402130127,
0.14028805494308472,
-0.10967441648244858
],
[
-0.1786850392818451,
-1.4980006217956543,
-0.5020090341567993
],
[
-0.7279664278030396,
0.36077067255973816,
1.9331111907958984
],
[
-0.8979372978210449,
1.6687273979187012,
-0.8749312162399292
],
[
0.7942789196968079,
0.21233007311820984,
-0.27277323603630066
],
[
-2.641564130783081,
1.0986155271530151,
-0.7079049944877625
],
[
0.16591230034828186,
-0.19351531565189362,
0.11287142336368561
],
[
1.6848852634429932,
-0.9622411131858826,
-0.14981737732887268
],
[
-0.3565007448196411,
0.33395931124687195,
0.4010566473007202
],
[
1.291223168373108,
-1.8039281368255615,
-0.07722467929124832
],
[
1.9612972736358643,
-0.5136678218841553,
1.1248942613601685
],
[
-0.11106249690055847,
-0.3604293167591095,
0.5175665020942688
],
[
-0.06369835138320923,
-0.04131732136011124,
0.4465992748737335
],
[
-0.2840358316898346,
0.6601265072822571,
0.9476184248924255
],
[
-0.1817188560962677,
0.6531291604042053,
0.8331418633460999
],
[
0.9925788640975952,
0.030862070620059967,
-0.17909730970859528
],
[
-0.7541888356208801,
0.3240227699279785,
0.3955303132534027
],
[
0.15302255749702454,
-0.7893039584159851,
0.10577414184808731
],
[
1.0926817655563354,
-1.183719515800476,
-0.3897373080253601
],
[
0.09128749370574951,
-0.6523215770721436,
1.2701029777526855
],
[
1.1827129125595093,
-1.0663737058639526,
-1.207308292388916
],
[
0.22524668276309967,
0.9460907578468323,
0.10991121083498001
],
[
-0.7520440816879272,
1.06809401512146,
-0.9954094290733337
],
[
-0.8518287539482117,
-1.0677191019058228,
-0.8058240413665771
],
[
-2.4007110595703125,
0.6813666820526123,
0.15455138683319092
],
[
0.5240570306777954,
1.1365169286727905,
0.2067556530237198
],
[
0.5591611862182617,
-0.9691880941390991,
0.44640475511550903
],
[
-1.008450984954834,
0.8845982551574707,
0.928627610206604
],
[
3.3118414878845215,
0.4982132315635681,
0.032882291823625565
],
[
-1.1047860383987427,
0.8885859847068787,
0.46279463171958923
],
[
-3.4609861373901367,
0.6273500323295593,
0.21930280327796936
],
[
0.5465331673622131,
-0.06585990637540817,
-0.100994773209095
],
[
-0.8010737895965576,
0.07726290076971054,
0.19746731221675873
],
[
1.0705164670944214,
-1.283063292503357,
0.1940150409936905
]
] | null |
[
[
127.75383758544922,
0.6800119876861572,
-0.1060200035572052
],
[
0.6800119876861572,
56.60065841674805,
6.683237075805664
],
[
-0.10602100193500519,
6.683236122131348,
41.41391372680664
]
] | true | null | null | -162.214447 | null | 1.576071 | 3.524214 |
{"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
| 2024-08-16T15:30:56 |
5725152859337209233495242207096964352128926166165421720122923097972669298778205356478778959931399194452336394073285853262139858932931559262294309665778276
|
PO_5725152859337209233495242
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_1_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
7408980083522651608889481443998766021950656399641115467265278123229850064777072386265846344332250055600897280714212621209051722026480505819419682134094212
|
CO_7408980083522651608889481
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.20167599618434906,
0.20896199345588684,
0.24443599581718445
],
[
0.1570809930562973,
0.14848800003528595,
2.940838098526001
],
[
0.11952599883079529,
2.8857131004333496,
0.16176900267601013
],
[
0.08859100192785263,
2.8372879028320312,
2.881014108657837
],
[
2.8700709342956543,
0.17355899512767792,
0.1690780073404312
],
[
2.888190984725952,
0.15522100031375885,
2.9280240535736084
],
[
2.9116299152374268,
2.897706985473633,
0.12029100209474564
],
[
2.9006381034851074,
2.92220401763916,
2.865070104598999
],
[
1.5347570180892944,
1.5002130270004272,
1.4937620162963867
],
[
1.473572015762329,
1.498453974723816,
4.3316168785095215
],
[
1.5290709733963013,
4.348514080047607,
1.483062982559204
],
[
1.4717520475387573,
4.226278781890869,
4.206340789794922
],
[
4.242031097412109,
1.571179986000061,
1.4857219457626343
],
[
4.204726219177246,
1.452697992324829,
4.249536991119385
],
[
4.247365951538086,
4.313033103942871,
1.533674955368042
],
[
4.170080184936523,
4.183882236480713,
4.178562164306641
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4704624977418608087179796279966357030687524576913872069167772029724772118428192970860731766190841471037591380343674389873625573948233184590868066447699326
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.3367563784122467,
0.7944308519363403,
-0.14335033297538757
],
[
2.3696889877319336,
3.1450581550598145,
-1.2594629526138306
],
[
2.549891233444214,
0.5427038073539734,
2.1029703617095947
],
[
3.145709753036499,
-0.06855633854866028,
-0.5307224988937378
],
[
0.24644416570663452,
1.4159384965896606,
1.5190966129302979
],
[
-1.2240899801254272,
2.6656885147094727,
-1.1743465662002563
],
[
-1.506218671798706,
-0.4024083912372589,
2.547569990158081
],
[
-1.657952070236206,
-1.3932325839996338,
-0.8203518986701965
],
[
0.5896599292755127,
1.6595451831817627,
1.6792025566101074
],
[
1.202313780784607,
1.4568711519241333,
-3.4379429817199707
],
[
0.4222852885723114,
-4.075899600982666,
1.736086368560791
],
[
0.7369784116744995,
-2.444514274597168,
-1.2311995029449463
],
[
-2.490117073059082,
-0.7400987148284912,
1.2463858127593994
],
[
-1.7347466945648193,
1.2477407455444336,
-2.148634672164917
],
[
-2.5509393215179443,
-3.174962043762207,
0.08292478322982788
],
[
-0.4340223968029022,
-0.6295720338821411,
-0.166346475481987
]
] | null |
[
[
85.15388488769531,
1.0809129476547241,
-0.6300579905509949
],
[
1.0809129476547241,
84.22783660888672,
-1.9286550283432007
],
[
-0.6300579905509949,
-1.9286550283432007,
85.34428405761719
]
] | true | null | null | -45.962276 | null | 2.906979 | 4.450312 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:19:05 |
2454992606617276394939726122545937421145192443054281733440277505296790650594641468304463151718531789163365695524070614144878155519125508146245233127979925
|
PO_2454992606617276394939726
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_7_18"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
413196062991400859319797299298858522537701736426391979643232826094732927364127916287289902322025860227902096666691500348496493318033841483114304919718377
|
CO_4131960629914008593197972
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
7.468900203704834,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
7.15978479385376,
4.739529132843018,
1.5014270544052124
],
[
6.2520599365234375,
5.288681983947754,
4.205560207366943
],
[
5.762399196624756,
3.2789158821105957,
5.5678181648254395
],
[
0.2159149944782257,
3.324441909790039,
3.6982550621032715
],
[
1.900820016860962,
2.2461910247802734,
5.056060791015625
],
[
2.044574022293091,
5.589639186859131,
0.6404470205307007
],
[
3.548079013824463,
2.679692029953003,
1.1220300197601318
],
[
4.5799150466918945,
4.767490863800049,
1.3554790019989014
],
[
7.248277187347412,
1.2474210262298584,
5.724602222442627
],
[
1.4989780187606812,
2.008301019668579,
2.4203829765319824
],
[
2.7413330078125,
4.218159198760986,
2.5368518829345703
],
[
1.5811359882354736,
5.7155070304870605,
3.8815300464630127
],
[
6.337495803833008,
1.3433159589767456,
2.297485113143921
],
[
4.700732231140137,
1.142495036125183,
5.386266231536865
],
[
5.24531888961792,
3.4315290451049805,
3.2634270191192627
],
[
3.5306310653686523,
0.6864669919013977,
3.050149917602539
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4528837848372213494655372357253638975001538879926611448711146738190907666528211730145450537726017695032404754148380742676898535936266259365683023983778688
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.0518275611102581,
0.0818321704864502,
0.2244197130203247
],
[
0.3215882480144501,
0.8595072627067566,
0.02084529958665371
],
[
0.3901539444923401,
-0.001018050010316074,
0.6288648247718811
],
[
-0.7024093270301819,
0.7747506499290466,
0.5620494484901428
],
[
0.6692918539047241,
-0.3015657961368561,
-0.09993448853492737
],
[
0.12345805019140244,
0.6399848461151123,
0.003907990176230669
],
[
0.42878258228302,
-1.3908979892730713,
-0.4451623857021332
],
[
1.1492493152618408,
1.6265006065368652,
-0.7352158427238464
],
[
0.240945503115654,
-0.2648426592350006,
0.03454773873090744
],
[
0.34806421399116516,
-0.8158050179481506,
-1.1322983503341675
],
[
-1.447520136833191,
-0.5443968772888184,
1.3012675046920776
],
[
-2.0480308532714844,
-0.06663724780082703,
0.9698107838630676
],
[
-0.1920422911643982,
-0.03029800020158291,
0.08638697117567062
],
[
-0.24340559542179108,
-0.5844676494598389,
-0.2003178894519806
],
[
-0.7341462969779968,
-0.8988890647888184,
-0.8126853108406067
],
[
1.6484544277191162,
0.9207629561424255,
-0.40250271558761597
]
] | null |
[
[
-9.113930702209473,
-0.9947299957275391,
-4.210521221160889
],
[
-0.9947299957275391,
-7.446609020233154,
3.63594388961792
],
[
-4.210521221160889,
3.63594388961792,
-11.411356925964355
]
] | true | null | null | -52.575668 | null | 1.152358 | 2.267025 |
{"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
| 2024-08-16T14:13:21 |
8572305635535030719972874649349529992722845164944862614745349161293723501814501776283286877197854610520843708340995015199361894992063428474339532843138578
|
PO_8572305635535030719972874
|
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
|
MD_2235029950651867963297679
| null |
[
"Cu_iter1_4_mp-998890_elastic_B222_dist03_0_1400_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
3933032111705269660205953675624507939013772676183569119805274895160335383472453269364480408653090577844376202618461009626328094184871231181286988909853822
|
CO_3933032111705269660205953
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.2535470128059387,
0.26285499334335327,
0.2689409852027893
],
[
0.2930620014667511,
0.22935600578784943,
3.6531119346618652
],
[
0.18379400670528412,
3.6702868938446045,
0.21043699979782104
],
[
0.10696099698543549,
3.678647994995117,
3.686439037322998
],
[
3.6830949783325195,
0.2334049940109253,
0.20487700402736664
],
[
3.6483418941497803,
0.17464600503444672,
3.612510919570923
],
[
3.675769090652466,
3.650546073913574,
0.13709700107574463
],
[
3.6454761028289795,
3.6515119075775146,
3.6427180767059326
],
[
0.0956220030784607,
1.8435800075531006,
1.8572280406951904
],
[
0.20612099766731262,
1.856956958770752,
5.270902156829834
],
[
0.20931799709796906,
5.299653053283691,
1.9055010080337524
],
[
0.2674719989299774,
5.293625831604004,
5.285252094268799
],
[
3.677284002304077,
1.882091999053955,
1.8197580575942993
],
[
3.671070098876953,
1.849581003189087,
5.364439010620117
],
[
3.63434100151062,
5.365822792053223,
1.8504250049591064
],
[
3.6179940700531006,
5.301095962524414,
5.291608810424805
],
[
1.8506590127944946,
0.15948300063610077,
1.8336230516433716
],
[
1.9039900302886963,
0.20117099583148956,
5.325629234313965
],
[
1.8216140270233154,
3.6655709743499756,
1.8736979961395264
],
[
1.8691469430923462,
3.626718044281006,
5.417750835418701
],
[
5.259487152099609,
0.206836998462677,
1.885606050491333
],
[
5.261697769165039,
0.24252599477767944,
5.269640922546387
],
[
5.3804850578308105,
3.6229019165039062,
1.8958200216293335
],
[
5.254484176635742,
3.65427303314209,
5.2965497970581055
],
[
1.8225330114364624,
1.8875219821929932,
0.1102600023150444
],
[
1.8581299781799316,
1.912026047706604,
3.6427319049835205
],
[
1.9023339748382568,
5.28964900970459,
0.2573130130767822
],
[
1.9152189493179321,
5.36789608001709,
3.632714033126831
],
[
5.307260990142822,
1.861212968826294,
0.2112089991569519
],
[
5.358398914337158,
1.8781670331954956,
3.6385159492492676
],
[
5.2729411125183105,
5.268861770629883,
0.28051701188087463
],
[
5.314661026000977,
5.357079029083252,
3.6354150772094727
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8763696928721471829318889891573687381525798937818478717390187497872831476475161914414239220966170831323923617981139752435967920705292770232849306027791981
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.5509784817695618,
0.15024550259113312,
0.3903747797012329
],
[
0.9023901224136353,
1.9809428453445435,
-1.4896113872528076
],
[
2.003481149673462,
-1.8288004398345947,
1.7871739864349365
],
[
3.9995908737182617,
-1.3235775232315063,
-1.184888243675232
],
[
-2.1527228355407715,
1.452676773071289,
2.246946096420288
],
[
-1.385470986366272,
3.365299940109253,
-0.697172224521637
],
[
-1.6557742357254028,
-1.3193520307540894,
3.9388914108276367
],
[
-1.0068600177764893,
-0.9881144762039185,
-1.151843786239624
],
[
4.275732517242432,
1.4494308233261108,
1.6028388738632202
],
[
1.6772819757461548,
1.7065472602844238,
-1.6658201217651367
],
[
1.8786672353744507,
-1.5908100605010986,
1.0660136938095093
],
[
0.6896108388900757,
-1.162184715270996,
-0.919155478477478
],
[
-1.767519474029541,
1.2285672426223755,
1.4250423908233643
],
[
-1.7532564401626587,
1.624721646308899,
-3.50897479057312
],
[
-1.207010269165039,
-3.6143717765808105,
1.4094452857971191
],
[
-0.8024533987045288,
-1.7065061330795288,
-1.925771713256836
],
[
1.6476713418960571,
3.7922134399414062,
1.736006736755371
],
[
1.1731985807418823,
2.1434226036071777,
-2.152968645095825
],
[
1.306467890739441,
-1.6271790266036987,
1.0454763174057007
],
[
1.048056960105896,
-0.34132224321365356,
-4.160777568817139
],
[
-1.0634926557540894,
2.019212007522583,
1.3736318349838257
],
[
-0.32611149549484253,
0.5911622047424316,
-1.1787240505218506
],
[
-3.6076009273529053,
-0.5568031072616577,
0.915684163570404
],
[
-1.023781180381775,
-1.1128976345062256,
-2.0492587089538574
],
[
1.834672451019287,
0.7963141798973083,
4.1707634925842285
],
[
1.285491943359375,
0.885031521320343,
-1.0513465404510498
],
[
0.8837661743164062,
-1.8940268754959106,
1.2237043380737305
],
[
0.6462084650993347,
-3.5136916637420654,
-0.8898605108261108
],
[
-1.736624002456665,
1.828565001487732,
1.462052345275879
],
[
-3.2195544242858887,
0.6297605633735657,
-0.9724239706993103
],
[
-0.9176055788993835,
-0.7182980179786682,
0.1608094722032547
],
[
-2.1809422969818115,
-2.342925786972046,
-0.9600722193717957
]
] | null |
[
[
169.70849609375,
-0.2888279855251312,
0.016752000898122787
],
[
-0.2888279855251312,
169.85572814941406,
0.7946810126304626
],
[
0.016752000898122787,
0.7946810126304626,
169.92355346679688
]
] | true | null | null | -92.664528 | null | 3.067912 | 4.790807 |
{"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
| 2024-08-16T14:59:32 |
5657756261567691348769431824775590326558342232318264179185410242659638065831841005870475926212338695540653601478035130170299870801242796814204954429445120
|
PO_5657756261567691348769431
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_11_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
6360016121117779943122589708441794499588466343427946600559098352315219495756489995534147101220629472851037198881486842052845784048437493202190016746508459
|
CO_6360016121117779943122589
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
5.285077095031738,
0,
0
],
[
2.4754459857940674,
4.476384162902832,
0
],
[
1.386262059211731,
2.156049966812134,
15.98244571685791
]
] |
[
[
5.748531818389893,
0.8379250168800354,
3.879257917404175
],
[
5.815484046936035,
1.959928035736084,
11.958329200744629
],
[
4.659627914428711,
3.1157429218292236,
4.145974159240723
],
[
4.295651912689209,
4.4574151039123535,
12.015463829040527
],
[
3.2715210914611816,
0.8263450264930725,
4.047844886779785
],
[
3.2515480518341064,
2.3509020805358887,
11.988362312316895
],
[
2.032428026199341,
2.9358859062194824,
4.055541038513184
],
[
6.939314842224121,
4.2034687995910645,
12.006834030151367
],
[
1.668360948562622,
1.5076709985733032,
5.996893882751465
],
[
2.875035047531128,
3.327220916748047,
14.024174690246582
],
[
5.9493560791015625,
3.620408058166504,
6.0929670333862305
],
[
6.807913780212402,
5.669601917266846,
13.974555015563965
],
[
4.742129802703857,
1.3727819919586182,
5.871872901916504
],
[
5.620144844055176,
3.407633066177368,
13.989482879638672
],
[
3.5306060314178467,
3.650022029876709,
5.912846088409424
],
[
4.184656143188477,
5.762131214141846,
14.11425495147705
],
[
2.7880430221557617,
2.170464038848877,
15.763714790344238
],
[
2.8780269622802734,
2.2513740062713623,
8.009256362915039
],
[
5.2771100997924805,
2.082227945327759,
0.04922100156545639
],
[
5.552608013153076,
2.0791049003601074,
8.04118824005127
],
[
7.9440999031066895,
6.345404148101807,
15.92903995513916
],
[
6.86528205871582,
4.443479061126709,
8.052560806274414
],
[
2.7751619815826416,
1.9647159576416016,
0.15771900117397308
],
[
3.953587055206299,
4.609403133392334,
7.985748767852783
],
[
1.1816450357437134,
1.6947729587554932,
1.927320957183838
],
[
5.417727947235107,
4.06868314743042,
9.759000778198242
],
[
5.100812911987305,
3.995120048522949,
2.0214309692382812
],
[
1.3676910400390625,
1.7185510396957397,
9.903985977172852
],
[
4.0624518394470215,
1.7633440494537354,
2.0965518951416016
],
[
2.732250928878784,
3.6190919876098633,
10.052390098571777
],
[
2.5762810707092285,
3.8411641120910645,
2.0550830364227295
],
[
4.247505187988281,
1.51419997215271,
9.840270042419434
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5525680364461161573514862725319379017647341170244208477840967537562843157450974386827612647529715759272505313793922048476266412475861829159269313952541169
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.686314582824707,
-0.6593266129493713,
0.5944640636444092
],
[
-1.0420092344284058,
0.6930404901504517,
0.9169241786003113
],
[
0.3715708553791046,
-0.7913437485694885,
-1.7696027755737305
],
[
0.7735616564750671,
-0.019611770287156105,
-0.18832319974899292
],
[
-0.5963556170463562,
-0.4656252861022949,
0.5901646614074707
],
[
-0.11583373695611954,
-1.9389359951019287,
-0.401202529668808
],
[
-0.6603626012802124,
-0.008620570413768291,
0.42252635955810547
],
[
-0.6766199469566345,
0.8273462057113647,
0.08649516105651855
],
[
2.4276680946350098,
-0.24072475731372833,
-0.20229162275791168
],
[
0.6142206192016602,
3.084524154663086,
-1.635618805885315
],
[
0.02270513027906418,
0.853904664516449,
-0.24018530547618866
],
[
-0.15948423743247986,
-0.12744338810443878,
-0.48354434967041016
],
[
-2.1293838024139404,
-0.2466335892677307,
1.1720385551452637
],
[
-0.7371750473976135,
0.2862885296344757,
-0.16534541547298431
],
[
-2.076918125152588,
-0.1568736732006073,
1.156301498413086
],
[
-1.0846971273422241,
-1.8207999467849731,
-1.7803101539611816
],
[
0.7844580411911011,
-1.5491896867752075,
4.488155364990234
],
[
0.3688150942325592,
-0.08644305914640427,
-0.7182197570800781
],
[
-0.27669280767440796,
0.33977413177490234,
-0.9636152386665344
],
[
-0.7954879403114319,
2.1911613941192627,
-1.7815592288970947
],
[
0.17164812982082367,
0.4039938747882843,
0.9372930526733398
],
[
-0.01306361984461546,
-0.2013685256242752,
-1.0138781070709229
],
[
-0.08233323693275452,
0.6407004594802856,
-0.9193252325057983
],
[
1.1757655143737793,
-0.9942312836647034,
0.2352365404367447
],
[
1.4104194641113281,
0.29577723145484924,
0.26443395018577576
],
[
-0.9062373042106628,
-1.2570955753326416,
1.5206166505813599
],
[
0.5105788707733154,
0.46733662486076355,
-0.8139311671257019
],
[
1.6157400608062744,
-1.0736008882522583,
0.8462762832641602
],
[
-0.27085399627685547,
-0.33529016375541687,
0.11050108075141907
],
[
0.9634718894958496,
0.9788414239883423,
-0.6256666779518127
],
[
0.034845709800720215,
0.255422443151474,
-1.4225739240646362
],
[
-0.3104046583175659,
0.6578291654586792,
1.7814112901687622
]
] | null |
[
[
11.876776695251465,
6.5784502029418945,
-0.6393219828605652
],
[
6.5784502029418945,
12.624162673950195,
-0.7757009863853455
],
[
-0.6393219828605652,
-0.7757009863853455,
47.018619537353516
]
] | true | null | null | -112.82988 | null | 1.642546 | 4.81237 |
{"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
| 2024-08-16T14:58:13 |
6429037077990568645833083820898350686373990937200681081739657217782435699793349961403688115114380358027012141053337712584374501611119490281847218211766312
|
PO_6429037077990568645833083
|
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
|
MD_1001864881812158934307091
| null |
[
"Cu_iter3_1_mp-989695_elastic_B222_dist03_9_1400_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
6529672842775179882687184093323934836977125541064034209052016311057020261209131144555925473442473560642211999049052897826121759192970922912079071305469980
|
CO_6529672842775179882687184
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu31
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 31 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.039002999663352966,
0.2110150009393692,
3.8264219760894775
],
[
0.18069200217723846,
3.726660966873169,
0.10264500230550766
],
[
0.14273099601268768,
3.783921003341675,
3.7382659912109375
],
[
3.7503249645233154,
0.10979899764060974,
0.1566700041294098
],
[
3.8057711124420166,
0.04841800034046173,
3.7100670337677
],
[
3.7224459648132324,
3.6560781002044678,
0.04885699972510338
],
[
3.647520065307617,
3.6985960006713867,
3.645914077758789
],
[
0.0785989984869957,
1.9968960285186768,
1.9210920333862305
],
[
0.013975000008940697,
1.9306390285491943,
5.563063144683838
],
[
0.11526799947023392,
5.608189105987549,
1.8704359531402588
],
[
0.13633699715137482,
5.592290878295898,
5.712043762207031
],
[
3.6003189086914062,
1.8627760410308838,
1.8404359817504883
],
[
3.7535629272460938,
1.9143329858779907,
5.510859966278076
],
[
3.873828887939453,
5.5608811378479,
1.9921929836273193
],
[
3.771569013595581,
5.4070611000061035,
5.534274101257324
],
[
1.8620350360870361,
0.03404200077056885,
2.023806095123291
],
[
1.927183985710144,
0.22542500495910645,
5.512022018432617
],
[
1.8897700309753418,
3.8648459911346436,
1.9906669855117798
],
[
1.9587680101394653,
3.6771039962768555,
5.398934841156006
],
[
5.541069030761719,
0.09997600317001343,
1.7534250020980835
],
[
5.439101219177246,
0.04226800054311752,
5.63534688949585
],
[
5.675014019012451,
3.7464990615844727,
1.9110920429229736
],
[
5.557782173156738,
3.7566239833831787,
5.3839898109436035
],
[
1.7916890382766724,
1.7798449993133545,
0.16619299352169037
],
[
1.8294169902801514,
1.934926986694336,
3.6113619804382324
],
[
1.9496090412139893,
5.63190221786499,
0.024481000378727913
],
[
1.818984031677246,
5.5249152183532715,
3.8087809085845947
],
[
5.5819411277771,
1.92022705078125,
0.07075399905443192
],
[
5.47157096862793,
1.8480069637298584,
3.6063389778137207
],
[
5.537839889526367,
5.419858932495117,
0.05714400112628937
],
[
5.581035137176514,
5.586142063140869,
3.6550889015197754
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2688545185722201415204642319815513700885239346829750933441954049654047861401798540224140221210513230321099842001669691614818450522343835881672710938018649
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.03870166093111038,
-0.6366658806800842,
-0.3526788353919983
],
[
0.06287848204374313,
0.0214803796261549,
-0.1990727037191391
],
[
-0.509905219078064,
-0.1993899643421173,
0.06569893658161163
],
[
-0.5121511220932007,
-0.18596474826335907,
-0.43928471207618713
],
[
-0.5766317248344421,
0.2648807466030121,
0.19373434782028198
],
[
-0.24664567410945892,
0.11164963245391846,
0.4553881585597992
],
[
0.7666903138160706,
-0.033869728446006775,
0.011492379941046238
],
[
0.09292040765285492,
-0.6462496519088745,
-0.1385827362537384
],
[
0.32936495542526245,
-0.058986980468034744,
-0.15063177049160004
],
[
-0.10677023977041245,
0.028636150062084198,
-0.1706313192844391
],
[
-0.19713732600212097,
0.20517370104789734,
-0.7419084310531616
],
[
0.4957760274410248,
0.3593875765800476,
0.26314854621887207
],
[
-0.05654605105519295,
-0.04000379145145416,
-0.05981867015361786
],
[
-0.932258665561676,
-0.3873080015182495,
-0.776923418045044
],
[
-0.3847753405570984,
0.6697190403938293,
-0.24991518259048462
],
[
0.19017307460308075,
0.06481795012950897,
-0.3797922432422638
],
[
0.023572849109768867,
-0.42785441875457764,
-0.06505104899406433
],
[
0.18534761667251587,
-0.2551814913749695,
-0.9471767544746399
],
[
-0.37045109272003174,
-0.16580185294151306,
1.0659165382385254
],
[
0.5879817605018616,
0.19693028926849365,
0.42437681555747986
],
[
0.5666671395301819,
0.15993386507034302,
-0.31773504614830017
],
[
-0.8709324598312378,
-0.08565104007720947,
-0.021095219999551773
],
[
-0.005884179845452309,
-0.32332518696784973,
0.3894113302230835
],
[
0.14631694555282593,
0.30974119901657104,
-0.28193193674087524
],
[
0.4378255605697632,
-0.2254209667444229,
0.5388132333755493
],
[
0.19689400494098663,
-0.2548714280128479,
0.5243616104125977
],
[
0.4328610897064209,
0.7417584657669067,
-0.02061885967850685
],
[
-0.1608496606349945,
0.20128892362117767,
0.18268921971321106
],
[
0.06614822894334793,
0.4204528033733368,
0.3214661777019501
],
[
-0.0811774879693985,
0.25162920355796814,
0.3008529245853424
],
[
0.39138349890708923,
-0.07741402834653854,
0.5753103494644165
]
] | null |
[
[
2.380139112472534,
-0.09349100291728973,
0.7204499840736389
],
[
-0.09349100291728973,
1.0538380146026611,
0.085828997194767
],
[
0.7204499840736389,
0.085828997194767,
1.3111350536346436
]
] | true | null | null | -113.42524 | null | 0.626733 | 1.273862 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:47:48 |
3038453070096226169828132845087110394159776345854838221152976399552894056178871055540727565371487361718201271337505198486748389432972240745554470825277210
|
PO_3038453070096226169828132
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_vacancies_Vac_0_18"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
3462008081130977831379661849152219182608016621182079549452883073960910370413897733239965258380140055247711457363648690111281140821811825032922860898709396
|
CO_3462008081130977831379661
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
7.468900203704834,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.031314000487327576,
0.1141119971871376,
5.73950719833374
],
[
0.03189300000667572,
0.07087399810552597,
2.8843119144439697
],
[
0.02974100038409233,
2.922092914581299,
0.07468300312757492
],
[
0.05324700102210045,
2.8643510341644287,
2.9018709659576416
],
[
2.923633098602295,
0.03268599882721901,
0.001151000033132732
],
[
2.9034039974212646,
0.019548999145627022,
2.8875250816345215
],
[
2.963578939437866,
2.9276199340820312,
0.08675800263881683
],
[
2.9003000259399414,
2.906888008117676,
2.951962947845459
],
[
1.494765043258667,
1.4913660287857056,
1.4914480447769165
],
[
1.5215510129928589,
1.4992519617080688,
4.379547119140625
],
[
1.482023000717163,
4.382659912109375,
1.5041149854660034
],
[
1.4648000001907349,
4.34675407409668,
4.395608901977539
],
[
4.323026180267334,
1.4829950332641602,
1.502221941947937
],
[
4.3201518058776855,
1.5085530281066895,
4.298652172088623
],
[
4.386474132537842,
4.337708950042725,
1.5070769786834717
],
[
4.351903915405273,
4.320113182067871,
4.407762050628662
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8706241516000719442873402479398752847239768167131063500216450338982623706706764858640458389841735662085332143505760611025632501014764324335999646872796797
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.40749335289001465,
-0.12683312594890594,
0.1865730583667755
],
[
-0.3631388545036316,
0.003592550056055188,
0.20437805354595184
],
[
-0.40692025423049927,
-0.026134109124541283,
0.008290579542517662
],
[
-0.44770529866218567,
0.16595755517482758,
0.10389413684606552
],
[
0.27568790316581726,
0.060138341039419174,
0.362000048160553
],
[
0.28624460101127625,
-0.029287569224834442,
0.34196069836616516
],
[
-0.1085495799779892,
0.002239529974758625,
-0.042576078325510025
],
[
0.15712517499923706,
0.3746323883533478,
-0.2561356723308563
],
[
-0.11903323233127594,
-0.11315403878688812,
-0.24103568494319916
],
[
-0.36047661304473877,
-0.02000821940600872,
-0.07911945879459381
],
[
-0.3338685929775238,
-0.1608615219593048,
-0.26762109994888306
],
[
-0.269172728061676,
-0.034992918372154236,
-0.23237255215644836
],
[
0.5629644989967346,
-0.0866909772157669,
0.003977090120315552
],
[
0.5959081053733826,
-0.16318103671073914,
0.15930132567882538
],
[
0.39453041553497314,
0.06391709297895432,
0.005517010111361742
],
[
0.5421915650367737,
0.09165804088115692,
-0.2563587725162506
]
] | null |
[
[
-5.567842960357666,
0.30596300959587097,
-0.4143339991569519
],
[
0.30596300959587097,
-9.318161964416504,
-0.079646997153759
],
[
-0.4143339991569519,
-0.079646997153759,
-9.498292922973633
]
] | true | null | null | -54.11964 | null | 0.435722 | 0.638053 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:43:01 |
12381618859081743790052503830475070946366487515558673076164227547915300052215098819196263294475594738069276208653252455991513338193298613873559665086212536
|
PO_1238161885908174379005250
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_0_12"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
7155039392685074843125715766580412730543018517147776803108910441068818636626464977479742134128154952068572970493936466032232983218353164046711451212863230
|
CO_7155039392685074843125715
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
-1.2013219594955444
],
[
2.311945915222168,
4.00440788269043,
1.2013219594955444
],
[
0,
0,
45.033973693847656
]
] |
[
[
4.551935195922852,
0.061507001519203186,
9.2977933883667
],
[
2.308130979537964,
-3.9386250972747803,
32.81005096435547
],
[
1.4107609987258911,
2.1204240322113037,
9.53103256225586
],
[
1.3650519847869873,
2.107095956802368,
34.27680969238281
],
[
1.353706955909729,
-2.0663669109344482,
9.039850234985352
],
[
1.3475769758224487,
-2.0631120204925537,
33.77595901489258
],
[
2.5116329193115234,
0.066771000623703,
9.303642272949219
],
[
2.497201919555664,
0.01787699945271015,
34.0311393737793
],
[
1.367347002029419,
-0.7083399891853333,
7.17625617980957
],
[
1.3780299425125122,
-0.662168025970459,
31.97948455810547
],
[
2.6148619651794434,
1.5387799739837646,
7.184638977050781
],
[
2.61018705368042,
1.5053750276565552,
31.97429084777832
],
[
2.578162908554077,
-2.662055015563965,
6.86876916885376
],
[
2.510335922241211,
-2.6263020038604736,
31.583959579467773
],
[
3.805778980255127,
-0.4264799952507019,
7.014794826507568
],
[
3.8344149589538574,
-0.4623500108718872,
31.74833869934082
],
[
1.3721660375595093,
0.7374039888381958,
11.441981315612793
],
[
1.4012880325317383,
0.739762008190155,
36.12650680541992
],
[
2.6071949005126953,
2.7925710678100586,
11.698384284973145
],
[
2.552483081817627,
2.7806670665740967,
36.434505462646484
],
[
2.5600149631500244,
-1.3814020156860352,
11.345290184020996
],
[
2.5517499446868896,
-1.4029179811477661,
36.14815139770508
],
[
3.8192129135131836,
0.5806270241737366,
11.611966133117676
],
[
3.872144937515259,
0.5934180021286011,
36.33574676513672
],
[
0.04526799917221069,
0.04631900042295456,
15.538358688354492
],
[
2.3128418922424316,
-3.964787006378174,
39.07942581176758
],
[
1.3576940298080444,
2.0890400409698486,
15.82801628112793
],
[
1.3460179567337036,
2.137911081314087,
40.540592193603516
],
[
1.360164999961853,
-1.9967869520187378,
15.286338806152344
],
[
1.388198971748352,
-2.0207040309906006,
40.02104568481445
],
[
2.5108439922332764,
0.022871999070048332,
15.532668113708496
],
[
2.548978090286255,
0.07994399964809418,
40.24406433105469
],
[
1.3994580507278442,
-0.6739739775657654,
13.460244178771973
],
[
1.337507963180542,
-0.6744980216026306,
38.203407287597656
],
[
2.587186098098755,
1.5496560335159302,
13.443970680236816
],
[
2.5601799488067627,
1.5180749893188477,
38.18281555175781
],
[
2.537256956100464,
-2.668529987335205,
13.117024421691895
],
[
2.5740270614624023,
-2.679213047027588,
37.858882904052734
],
[
3.827475070953369,
-0.46056801080703735,
13.345155715942383
],
[
3.8461339473724365,
-0.487091988325119,
37.991310119628906
],
[
1.3611689805984497,
0.7610980272293091,
17.661922454833984
],
[
1.366083025932312,
0.7527689933776855,
42.38211441040039
],
[
2.5001718997955322,
2.7561240196228027,
17.980602264404297
],
[
2.593961000442505,
2.7662060260772705,
42.70676040649414
],
[
2.5853641033172607,
-1.4025249481201172,
17.661218643188477
],
[
2.6285789012908936,
-1.3991279602050781,
42.35985565185547
],
[
3.8501598834991455,
0.5652599930763245,
17.80734634399414
],
[
3.8551011085510254,
0.5630859732627869,
42.549869537353516
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3268159824661452884373521074328674101994494613747102221486981530583052991705540641799751529378745939143772481872895625335519787745305793410454387316173621
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.03999337926506996,
0.5752843022346497,
-0.7619768381118774
],
[
-0.04917861148715019,
0.35085394978523254,
-0.70393967628479
],
[
1.4606578350067139,
-1.9962131977081299,
5.7238898277282715
],
[
1.6098977327346802,
-2.0360307693481445,
5.412275791168213
],
[
2.2222514152526855,
2.7817366123199463,
-6.619945049285889
],
[
1.4810686111450195,
2.533479690551758,
-6.456442356109619
],
[
-3.723504066467285,
-0.555682361125946,
-0.3879677951335907
],
[
-2.0019690990448,
-0.08132611960172653,
0.113101527094841
],
[
1.1900314092636108,
1.2494511604309082,
-0.6265397667884827
],
[
1.1583504676818848,
1.093311071395874,
-1.1228716373443604
],
[
-0.8364211916923523,
0.4002593457698822,
-0.10674650222063065
],
[
-0.9045897126197815,
0.5955427885055542,
-0.16526858508586884
],
[
0.5173208713531494,
6.520805835723877,
-11.452333450317383
],
[
0.12584465742111206,
6.829584121704102,
-11.228204727172852
],
[
-1.1399664878845215,
3.0949418544769287,
-4.8772664070129395
],
[
-1.2070016860961914,
3.2578635215759277,
-4.979014873504639
],
[
1.2052850723266602,
-0.0539110004901886,
0.2156861424446106
],
[
1.3616667985916138,
-0.41838979721069336,
0.5945928692817688
],
[
0.032524410635232925,
-5.6035003662109375,
10.013721466064453
],
[
-0.34544920921325684,
-5.768802642822266,
9.8277587890625
],
[
0.11250174045562744,
0.24775932729244232,
-1.3058624267578125
],
[
-0.14499473571777344,
0.721074104309082,
-2.16713809967041
],
[
-0.8188167214393616,
-2.010859251022339,
1.4802278280258179
],
[
-1.0546119213104248,
-1.5083415508270264,
0.9302660226821899
],
[
-0.03210971876978874,
-0.558109700679779,
0.8423833847045898
],
[
-0.010886319912970066,
-0.22715699672698975,
0.2867175340652466
],
[
1.728261113166809,
-2.3664040565490723,
5.637153625488281
],
[
1.944779396057129,
-2.4636826515197754,
6.549291133880615
],
[
1.3903257846832275,
1.424084186553955,
-5.014094352722168
],
[
1.5476239919662476,
2.0396928787231445,
-5.593301773071289
],
[
-1.4136443138122559,
0.41283828020095825,
0.3647613525390625
],
[
-3.055553913116455,
0.07892373204231262,
0.1964324563741684
],
[
0.9264702796936035,
1.0786014795303345,
-0.8281502723693848
],
[
2.1050429344177246,
0.672238290309906,
-0.7336052656173706
],
[
-0.7977181077003479,
-0.6286233067512512,
2.1334564685821533
],
[
-0.2548879384994507,
-0.7631806135177612,
1.7525243759155273
],
[
0.016612259671092033,
6.8004021644592285,
-10.285073280334473
],
[
-0.2882905900478363,
5.73690128326416,
-9.848840713500977
],
[
-1.0760724544525146,
1.3453090190887451,
-1.6096787452697754
],
[
-1.8083733320236206,
1.3662749528884888,
-0.7310487031936646
],
[
1.7788257598876953,
-1.0597970485687256,
1.044790267944336
],
[
2.0257506370544434,
-0.5956671833992004,
0.864357590675354
],
[
-0.17161031067371368,
-7.448420524597168,
11.430438995361328
],
[
0.03935239091515541,
-7.4302778244018555,
11.97008991241455
],
[
-0.7364044785499573,
-0.542502224445343,
0.055761151015758514
],
[
-0.6075147390365601,
-0.5586010217666626,
0.01604624092578888
],
[
-1.7933943271636963,
-3.1076860427856445,
4.939700603485107
],
[
-1.6682623624801636,
-3.425419569015503,
5.213572025299072
]
] | null |
[
[
146.60035705566406,
-2.615086078643799,
2.0895678997039795
],
[
-2.6150870323181152,
257.12908935546875,
-114.96711730957031
],
[
2.0895678997039795,
-114.96711730957031,
246.60569763183594
]
] | true | null | null | -121.709732 | null | 4.727849 | 14.088777 |
{"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
| 2024-08-16T14:59:38 |
4621640014834648749565384402448536256782417807740293722663092420997751177602846419436593946031199470290864462456450414242739516847565658070639664840720244
|
PO_4621640014834648749565384
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_8_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
9417813099607578708192892953279169745523665651145918176421205112583336715752925289189231256116102808577304015416909353627076078596812323987181316047959293
|
CO_9417813099607578708192892
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
1.9772089719772339,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.08156400173902512,
0.1184300035238266,
0.0861240029335022
],
[
0.1205890029668808,
0.04477899894118309,
3.681972026824951
],
[
0.11770299822092056,
3.657320022583008,
0.05494999885559082
],
[
0.1476140022277832,
3.692750930786133,
3.713834047317505
],
[
3.648780107498169,
6.650382995605469,
0.13568900525569916
],
[
3.727273941040039,
6.648834228515625,
3.6583518981933594
],
[
3.707395076751709,
3.679922103881836,
0.08757399767637253
],
[
3.6521871089935303,
3.6349740028381348,
3.669995069503784
],
[
0.10462900251150131,
1.8193600177764893,
1.879328966140747
],
[
0.1439259946346283,
1.8179110288619995,
5.465683937072754
],
[
0.08159700036048889,
5.487296104431152,
1.9127609729766846
],
[
0.13008999824523926,
5.489717960357666,
5.423523902893066
],
[
3.6816980838775635,
1.8037389516830444,
1.808061957359314
],
[
3.703188896179199,
1.8486230373382568,
5.507091999053955
],
[
3.650101900100708,
5.428190231323242,
1.812487006187439
],
[
3.6128079891204834,
5.4949140548706055,
5.470290184020996
],
[
1.8377219438552856,
6.6755499839782715,
1.8080769777297974
],
[
1.8593870401382446,
6.696587085723877,
5.436312198638916
],
[
1.796228051185608,
3.675463914871216,
1.8194559812545776
],
[
1.9048290252685547,
3.667030096054077,
5.472328186035156
],
[
5.448001861572266,
6.6019158363342285,
1.8394299745559692
],
[
5.368463039398193,
6.701083183288574,
5.470567226409912
],
[
5.424806118011475,
3.6937179565429688,
1.8714599609375
],
[
5.379327774047852,
3.7129409313201904,
5.410862922668457
],
[
1.876304030418396,
1.8433300256729126,
0.013023000210523605
],
[
1.8425630331039429,
1.885422945022583,
3.6888790130615234
],
[
1.8853260278701782,
5.487081050872803,
0.11757399886846542
],
[
1.8769919872283936,
5.429092884063721,
3.6305019855499268
],
[
5.392868995666504,
1.9059369564056396,
0.05528799816966057
],
[
5.3746337890625,
1.821694016456604,
3.7205140590667725
],
[
5.436819076538086,
5.4361891746521,
0.08719100058078766
],
[
5.42427396774292,
5.490977764129639,
3.6806929111480713
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10086330617237291387946205533912907694144250203969037244416973579183042213832043492160356123732598973287731991934127758975723291300457911494178839427249776
| 1 |
VASP
|
DFT-PBE
| null |
[
[
20.801259994506836,
13.560765266418457,
13.519445419311523
],
[
23.443496704101562,
8.882822036743164,
-1.493931531906128
],
[
25.249614715576172,
2.2093300819396973,
4.413168430328369
],
[
25.116592407226562,
2.6588714122772217,
0.22724796831607819
],
[
-0.15935474634170532,
14.573042869567871,
13.669483184814453
],
[
-2.6290416717529297,
5.023496150970459,
-1.0480793714523315
],
[
-1.3719968795776367,
-0.2351318746805191,
5.1276445388793945
],
[
-0.35263341665267944,
-0.011122499592602253,
-0.5405725240707397
],
[
22.279508590698242,
2.2723190784454346,
0.5374731421470642
],
[
24.057952880859375,
2.774606704711914,
-4.3759379386901855
],
[
20.26099967956543,
11.58110237121582,
0.5236999988555908
],
[
22.23737335205078,
-1.2794735431671143,
-12.752326965332031
],
[
-0.48568570613861084,
0.7454434633255005,
0.8222382068634033
],
[
-2.059540271759033,
0.42899051308631897,
-5.987964630126953
],
[
-0.9140207171440125,
-5.1415886878967285,
2.163623332977295
],
[
-0.4068393111228943,
-14.46995735168457,
-14.832118034362793
],
[
1.192525863647461,
5.462310314178467,
2.141693115234375
],
[
1.1233325004577637,
11.484683990478516,
-13.298663139343262
],
[
0.7509329319000244,
-0.5300175547599792,
0.44108325242996216
],
[
0.721297562122345,
0.2635056972503662,
-4.694970607757568
],
[
-20.575849533081055,
-11.30395221710205,
-0.3258926570415497
],
[
-21.727447509765625,
-0.06521839648485184,
-12.258926391601562
],
[
-22.295114517211914,
-2.1657354831695557,
0.5356310606002808
],
[
-24.592302322387695,
-1.861183762550354,
-6.130690097808838
],
[
1.0899238586425781,
1.0496537685394287,
6.3746113777160645
],
[
0.6846326589584351,
-0.03507985174655914,
-0.564958930015564
],
[
-0.8056489825248718,
-13.42562198638916,
11.37526798248291
],
[
1.4636942148208618,
-4.074892997741699,
-0.3096426725387573
],
[
-23.79193687438965,
-1.7785531282424927,
6.158599853515625
],
[
-26.3426570892334,
-2.839798927307129,
-0.20591534674167633
],
[
-20.421863555908203,
-15.514835357666016,
11.600960731506348
],
[
-21.525318145751953,
-8.244908332824707,
-0.8148418068885803
]
] | null |
[
[
399.0334777832031,
54.821983337402344,
2.7607688903808594
],
[
54.821983337402344,
218.7078399658203,
3.3363490104675293
],
[
2.7607688903808594,
3.3363490104675293,
199.91236877441406
]
] | true | null | null | 17.309206 | null | 16.356199 | 28.272994 |
{"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
| 2024-08-16T15:23:17 |
10162971992005019179765787074418230388986371067627107109106883847068247993409035375144681527557883930770196585115353634712706332080061203544789123430889752
|
PO_1016297199200501917976578
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_6_16"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
9550959893792517564840857257921749776216267562224376478652642132183557721778368214286704166425772289220129098623475340167465586641199538223194206045655643
|
CO_9550959893792517564840857
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
9.415281295776367,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.13985399901866913,
0.05584099888801575,
7.224077224731445
],
[
0.27468401193618774,
9.372565269470215,
3.6720240116119385
],
[
0.10219500213861465,
3.767988920211792,
0.10283900052309036
],
[
0.1935099959373474,
3.715193033218384,
3.7248570919036865
],
[
3.687751054763794,
9.389525413513184,
0.05111299827694893
],
[
3.7266829013824463,
0.15543299913406372,
3.6616480350494385
],
[
3.685267925262451,
3.6972010135650635,
0.028610000386834145
],
[
3.5744879245758057,
3.6151010990142822,
3.6840059757232666
],
[
0.09375,
1.8431730270385742,
1.8300559520721436
],
[
0.1239669993519783,
1.6724129915237427,
5.502327919006348
],
[
0.17916199564933777,
5.510152816772461,
1.8680399656295776
],
[
0.2693699896335602,
5.5569868087768555,
5.48383092880249
],
[
3.730001926422119,
1.7618800401687622,
1.7767590284347534
],
[
3.7281670570373535,
1.8031120300292969,
5.497562885284424
],
[
3.7683279514312744,
5.456655979156494,
1.842777967453003
],
[
3.6095569133758545,
5.670527935028076,
5.586424827575684
],
[
1.8456189632415771,
9.376741409301758,
1.6750609874725342
],
[
1.881983995437622,
9.30319881439209,
5.612428188323975
],
[
1.7687560319900513,
3.6519360542297363,
1.8703010082244873
],
[
1.9549219608306885,
3.561086893081665,
5.5487189292907715
],
[
5.314927101135254,
9.356891632080078,
1.8639520406723022
],
[
5.299448013305664,
0.007703000213950872,
5.447188854217529
],
[
5.33013916015625,
3.641050100326538,
1.8775850534439087
],
[
5.289648056030273,
3.7462949752807617,
5.432412147521973
],
[
1.715325951576233,
1.9327729940414429,
7.214480876922607
],
[
1.8794549703598022,
1.9166300296783447,
3.5897181034088135
],
[
1.8942309617996216,
5.506737232208252,
0.06302399933338165
],
[
1.9396129846572876,
5.536983966827393,
3.6374258995056152
],
[
5.317859172821045,
1.872910976409912,
0.06366000324487686
],
[
5.33537483215332,
1.8621629476547241,
3.6974430084228516
],
[
5.373655796051025,
5.547989845275879,
0.06793200224637985
],
[
5.465694904327393,
5.585851192474365,
3.6477410793304443
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1676741459295210204062206915898576285956741553782490061489592860970670621872132823000681540817317547310697453175037707730666201382891463305730267608375995
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7546560764312744,
-1.5728108882904053,
0.7803847193717957
],
[
0.810142993927002,
-0.5268628597259521,
-0.2266276329755783
],
[
2.079771041870117,
-0.49331992864608765,
-1.166468620300293
],
[
1.742016077041626,
-0.17578285932540894,
-0.02499791979789734
],
[
-0.2296951860189438,
-0.27453139424324036,
-0.1528555005788803
],
[
-1.3028820753097534,
-0.920281171798706,
-0.1257445067167282
],
[
-0.633385181427002,
0.14569984376430511,
0.27317965030670166
],
[
0.15494169294834137,
0.8084504008293152,
-0.2620919644832611
],
[
2.316070318222046,
-0.9135732054710388,
0.6182787418365479
],
[
2.175999641418457,
1.7627843618392944,
-0.8167547583580017
],
[
1.512432336807251,
1.0791336297988892,
-0.28060320019721985
],
[
1.0137536525726318,
0.5553091168403625,
0.13392482697963715
],
[
-1.3780312538146973,
0.3152695596218109,
0.3568514585494995
],
[
-1.2027829885482788,
0.040577199310064316,
0.1727188527584076
],
[
-0.784912645816803,
0.39392298460006714,
0.2623114287853241
],
[
0.019579309970140457,
-0.10034789890050888,
-0.5101016163825989
],
[
0.25800821185112,
0.08772055804729462,
0.5344563722610474
],
[
0.5527246594429016,
-0.013094300404191017,
-0.5231543779373169
],
[
1.1603484153747559,
0.3722222149372101,
-0.27019721269607544
],
[
-0.31835246086120605,
1.0326734781265259,
-0.5377501249313354
],
[
-0.31792333722114563,
-1.065561056137085,
0.09772160649299622
],
[
-1.3995943069458008,
-2.1162991523742676,
-0.239403635263443
],
[
-1.871527075767517,
0.6701725721359253,
0.7526792287826538
],
[
-1.038130283355713,
0.11159063875675201,
0.41988757252693176
],
[
1.348429799079895,
-0.7566805481910706,
0.8374799489974976
],
[
0.0348312184214592,
-1.0996760129928589,
0.3516629636287689
],
[
0.1924688071012497,
0.1943441480398178,
0.28933852910995483
],
[
0.17287537455558777,
0.09559609740972519,
0.07533702999353409
],
[
-1.5096447467803955,
-0.07322867959737778,
-0.6445744633674622
],
[
-0.8864918351173401,
-0.09063877165317535,
-0.35528847575187683
],
[
-1.3766663074493408,
1.573800802230835,
-0.5684105753898621
],
[
-2.0496368408203125,
0.9589031934738159,
0.7547785639762878
]
] | null |
[
[
27.944293975830078,
-1.0518369674682617,
-0.4667389988899231
],
[
-1.0518369674682617,
15.932564735412598,
-1.0506819486618042
],
[
-0.4667389988899231,
-1.0506819486618042,
26.95168113708496
]
] | true | null | null | -107.35125 | null | 1.396673 | 2.9171 |
{"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
| 2024-08-16T14:57:30 |
10867299991644337504372789104929451035598746367687310149319615731246005194282028595310626876657209672012261809208281946062216235051417566952595274007593357
|
PO_1086729999164433750437278
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_2_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
8042025737431502200558057738456128258160424015651797047505446323570577335688489965803478627611705462760128937232504231514187668142076814181882905286253394
|
CO_8042025737431502200558057
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu33
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 33 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
2.1794519424438477,
2.201792001724243,
7.149640083312988
],
[
7.1563849449157715,
2.19608998298645,
2.2005460262298584
],
[
2.2101891040802,
7.141695022583008,
2.143796920776367
],
[
3.701503038406372,
0.02536500059068203,
0.021577000617980957
],
[
5.487926006317139,
1.7742420434951782,
0.008693999610841274
],
[
3.6939918994903564,
1.8402869701385498,
1.8926219940185547
],
[
5.532373905181885,
0.027994999662041664,
1.7835960388183594
],
[
0.10424300283193588,
3.6615350246429443,
7.226986885070801
],
[
1.7773289680480957,
5.5048909187316895,
0.10350500047206879
],
[
0.057665999978780746,
5.549775123596191,
1.799157977104187
],
[
1.8856040239334106,
3.6937360763549805,
1.8202600479125977
],
[
3.659327983856201,
3.6719539165496826,
0.038867998868227005
],
[
5.141312122344971,
5.15412712097168,
0.17085100710391998
],
[
3.654642105102539,
5.377933979034424,
1.915776014328003
],
[
5.379861831665039,
3.6808359622955322,
1.9810620546340942
],
[
0.01078999973833561,
0.0353039987385273,
3.636599063873291
],
[
1.9324339628219604,
1.9288790225982666,
3.7143430709838867
],
[
0.06914299726486206,
1.8195680379867554,
5.515796184539795
],
[
1.8175569772720337,
0.06015300005674362,
5.535982131958008
],
[
3.6372790336608887,
0.03704800084233284,
3.6540679931640625
],
[
5.387621879577637,
1.9706209897994995,
3.698185920715332
],
[
3.671189069747925,
1.932026982307434,
5.38240385055542
],
[
5.096712112426758,
0.22451099753379822,
5.184399127960205
],
[
0.02552499994635582,
3.6349329948425293,
3.7270541191101074
],
[
2.0076699256896973,
5.372644901275635,
3.626633882522583
],
[
0.19797199964523315,
5.10706901550293,
5.163096904754639
],
[
1.9330270290374756,
3.647094964981079,
5.341679096221924
],
[
3.6594059467315674,
3.705379009246826,
3.690002918243408
],
[
5.4455060958862305,
5.4316911697387695,
3.5734050273895264
],
[
3.609488010406494,
5.470598220825195,
5.425788879394531
],
[
5.495907783508301,
3.591888904571533,
5.462462902069092
],
[
0.739437997341156,
0.7053149938583374,
0.7459329962730408
],
[
6.6386871337890625,
6.616702079772949,
6.588957786560059
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10102377538660676862782366681463120355922463581150948803146163379604575028819019219429923753158772001823025837462693906973600858065525153483148925222418796
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.9573657512664795,
-2.2702431678771973,
0.23938387632369995
],
[
0.3543974757194519,
-1.908136010169983,
-2.129392385482788
],
[
-2.0353548526763916,
0.38951000571250916,
-1.7774417400360107
],
[
-0.2996600270271301,
-0.015313549898564816,
0.1339760273694992
],
[
0.2719676196575165,
0.26333796977996826,
0.22153733670711517
],
[
0.03247106075286865,
0.09657955914735794,
-0.3516761064529419
],
[
-0.07597090303897858,
0.131160169839859,
0.060736920684576035
],
[
-0.43811824917793274,
-0.07403170317411423,
0.4009227752685547
],
[
0.3416687548160553,
0.2927265167236328,
-0.5569517612457275
],
[
-0.10946766287088394,
-0.2900005280971527,
0.1289581060409546
],
[
-0.3723081946372986,
-0.25421053171157837,
0.27356040477752686
],
[
0.2383291870355606,
0.035446420311927795,
-0.11431147158145905
],
[
2.2214438915252686,
1.8354111909866333,
-0.47177332639694214
],
[
0.198395773768425,
0.22415219247341156,
-0.3510333001613617
],
[
0.3221106231212616,
-0.2899984121322632,
-0.7677202820777893
],
[
0.2218490093946457,
0.06695576757192612,
0.25397682189941406
],
[
-0.6248563528060913,
-0.754087507724762,
-0.6084913015365601
],
[
-0.05202040821313858,
-0.2985507845878601,
0.025792010128498077
],
[
-0.1025872677564621,
-0.13962732255458832,
-0.046872999519109726
],
[
0.6017029881477356,
0.040431778877973557,
0.4261164367198944
],
[
0.21871554851531982,
-0.5252261161804199,
-0.3799554407596588
],
[
-0.39460164308547974,
0.2767349183559418,
0.4689129889011383
],
[
2.301342010498047,
-1.0656425952911377,
1.5810112953186035
],
[
0.09847243130207062,
-0.2320006787776947,
-0.7824645638465881
],
[
-1.222666621208191,
0.3838503062725067,
0.2666265368461609
],
[
-0.24602019786834717,
2.7924129962921143,
1.9031504392623901
],
[
0.06760367006063461,
0.10442368686199188,
0.7521242499351501
],
[
0.37171804904937744,
-0.42200401425361633,
-0.20395873486995697
],
[
0.38516882061958313,
0.6544955372810364,
0.7530625462532043
],
[
0.34664487838745117,
0.10669974237680435,
0.5673920512199402
],
[
-0.16707931458950043,
0.5344812273979187,
0.43114975094795227
],
[
-1.4402958154678345,
-0.8271085619926453,
-1.3332558870315552
],
[
0.9444343447685242,
1.1382925510406494,
0.9827094078063965
]
] | null |
[
[
33.01776123046875,
3.193892002105713,
4.407960891723633
],
[
3.193892002105713,
34.020511627197266,
5.852089881896973
],
[
4.407960891723633,
5.852089881896973,
33.516902923583984
]
] | true | null | null | -115.796394 | null | 1.118821 | 3.388226 |
{"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
| 2024-08-16T15:24:57 |
162185522633185506056280880570863080354746562552682681100261712992723566091134621254412853356133015454023621806502096477448207306212097870728994538104024
|
PO_1621855226331855060562808
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_interstitials_FCC2_db111_11"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
4270803681776348756666778668832941333245796160672962958547648744277678482395247761450515825732202831956907520140347389884940468735607167288802323073125152
|
CO_4270803681776348756666778
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
7.155320167541504
]
] |
[
[
0.12466800212860107,
0.1631540060043335,
7.020280838012695
],
[
0.1659660041332245,
0.22837099432945251,
2.863265037536621
],
[
0.14683599770069122,
2.960158109664917,
7.134091854095459
],
[
0.17380599677562714,
2.951590061187744,
2.8317370414733887
],
[
2.984210968017578,
0.11618400365114212,
7.066012859344482
],
[
2.995068073272705,
0.13909199833869934,
2.8211801052093506
],
[
2.967461109161377,
3.00541090965271,
0.0028039999306201935
],
[
2.972105026245117,
2.987339973449707,
2.8201398849487305
],
[
1.568397045135498,
1.5631389617919922,
1.4346179962158203
],
[
1.512050986289978,
1.5291780233383179,
4.250156879425049
],
[
1.5255869626998901,
4.399127006530762,
1.4143970012664795
],
[
1.5500520467758179,
4.385674953460693,
4.276853084564209
],
[
4.3313679695129395,
1.55799400806427,
1.3859339952468872
],
[
4.35685920715332,
1.5856419801712036,
4.281463146209717
],
[
4.346378803253174,
4.303307056427002,
1.4218909740447998
],
[
4.355720043182373,
4.339727878570557,
4.389254093170166
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3475573401946843237157881019055493067771619647258213113099084232985364227623676772048175665014372089808766558186114140901409726755595611573653248303021064
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.8878825902938843,
0.7287003993988037,
-2.3083276748657227
],
[
0.8132021427154541,
0.556795060634613,
0.09034475684165955
],
[
1.014293909072876,
-0.30454903841018677,
-2.0992939472198486
],
[
1.151949405670166,
0.07049238681793213,
0.5265734791755676
],
[
-0.4568258225917816,
0.9255992770195007,
-1.638759732246399
],
[
-0.2875775396823883,
1.4251868724822998,
0.7385095953941345
],
[
-0.5337063074111938,
-0.5659772157669067,
-1.3021436929702759
],
[
-0.5203737616539001,
-0.47319039702415466,
0.6296347975730896
],
[
0.30803483724594116,
0.1165422797203064,
-0.7174758315086365
],
[
0.8163983225822449,
0.5787360072135925,
1.3099662065505981
],
[
0.19407762587070465,
-1.193390130996704,
-0.5544970631599426
],
[
0.3190971910953522,
-0.920003354549408,
1.8790696859359741
],
[
-1.112304449081421,
-0.059046030044555664,
-0.3434794843196869
],
[
-1.0625993013381958,
0.2282312661409378,
2.1136105060577393
],
[
-0.8976203203201294,
-0.49463197588920593,
-0.5549042224884033
],
[
-0.6314730048179626,
-0.6180050373077393,
2.23246169090271
]
] | null |
[
[
15.891669273376465,
0.11165300011634827,
-1.322687029838562
],
[
0.11165300011634827,
15.991026878356934,
-1.1763709783554077
],
[
-1.322687029838562,
-1.1763709783554077,
15.966448783874512
]
] | true | null | null | -54.042889 | null | 1.638083 | 2.578317 |
{"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
| 2024-08-16T14:38:25 |
11237160685842419551478296731231547885499456311365411025938284000870073330793311405721495752296746093988547189201779701583416763427617477951787932548245474
|
PO_1123716068584241955147829
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_4_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
4345818867268984517905896305875310677621224753696470513482361112260301833709268048135944634127015747146603674071800599784935152704675235011346249799395804
|
CO_4345818867268984517905896
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
64.3342514038086
]
] |
[
[
0.11136399954557419,
0.05046899989247322,
9.313716888427734
],
[
0.10708700120449066,
0.06022299826145172,
34.0241813659668
],
[
1.3562710285186768,
2.2693729400634766,
9.324560165405273
],
[
1.3667060136795044,
2.2676029205322266,
34.036556243896484
],
[
1.327970027923584,
-2.1560099124908447,
9.289510726928711
],
[
1.3186880350112915,
-2.1316421031951904,
34.101539611816406
],
[
2.6194839477539062,
0.08914300054311752,
9.262862205505371
],
[
2.585587978363037,
0.06807000190019608,
34.06227111816406
],
[
1.2641589641571045,
-0.6761590242385864,
7.275579929351807
],
[
1.3302290439605713,
-0.72148597240448,
31.949663162231445
],
[
2.547823905944824,
1.4739949703216553,
7.194424152374268
],
[
2.6069540977478027,
1.5279840230941772,
32.006534576416016
],
[
2.5802528858184814,
-2.8986029624938965,
7.212514877319336
],
[
2.58804988861084,
-2.834244966506958,
31.99384880065918
],
[
3.8614039421081543,
-0.7085630297660828,
7.2486701011657715
],
[
3.8978030681610107,
-0.6584929823875427,
31.988508224487305
],
[
1.3440229892730713,
0.7963380217552185,
11.374734878540039
],
[
1.3222930431365967,
0.7811049818992615,
36.05628204345703
],
[
2.616702079772949,
2.9865100383758545,
11.423338890075684
],
[
2.5501439571380615,
2.97243595123291,
36.09219741821289
],
[
2.618025064468384,
-1.3939379453659058,
11.361727714538574
],
[
2.6017329692840576,
-1.355875015258789,
36.15610885620117
],
[
3.8198049068450928,
0.7588649988174438,
11.344914436340332
],
[
3.8507609367370605,
0.818822979927063,
36.0858154296875
],
[
0.012230000458657742,
-0.009623999707400799,
15.546923637390137
],
[
0.07810000330209732,
0.10144200176000595,
40.27211380004883
],
[
1.3079179525375366,
2.2594261169433594,
15.475232124328613
],
[
1.343809962272644,
2.2014660835266113,
40.29859161376953
],
[
1.2997490167617798,
-2.193479061126709,
15.540817260742188
],
[
1.279994010925293,
-2.174190044403076,
40.22536849975586
],
[
2.600537061691284,
0.04597900062799454,
15.576695442199707
],
[
2.5724270343780518,
-0.009537000209093094,
40.31175994873047
],
[
1.288478970527649,
-0.7097150087356567,
13.409438133239746
],
[
1.2903579473495483,
-0.694104015827179,
38.197689056396484
],
[
2.5552730560302734,
1.4825860261917114,
13.488333702087402
],
[
2.53410005569458,
1.4643959999084473,
38.239173889160156
],
[
2.5726730823516846,
-2.9304308891296387,
13.4829740524292
],
[
2.58524489402771,
-2.835297107696533,
38.18430709838867
],
[
3.8210370540618896,
-0.6666709780693054,
13.41657829284668
],
[
3.8909599781036377,
-0.7282599806785583,
38.18626022338867
],
[
1.3536410331726074,
0.7581130266189575,
17.675189971923828
],
[
1.3688689470291138,
0.7770820260047913,
42.42256546020508
],
[
2.584162950515747,
2.9378700256347656,
17.602096557617188
],
[
2.5243520736694336,
2.916433095932007,
42.4149169921875
],
[
2.6158690452575684,
-1.4457600116729736,
17.649381637573242
],
[
2.5705080032348633,
-1.3836510181427002,
42.364620208740234
],
[
3.8456830978393555,
0.8352349996566772,
17.648693084716797
],
[
3.8827669620513916,
0.7322390079498291,
42.339988708496094
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
80382499305023054508919109984458414039653622612993872851592652447152976775954628694201243397592309132311646708740627407448683592368514756096713185147857
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.009486675262451,
0.3705008029937744,
0.1588721126317978
],
[
5.421485424041748,
0.6080390214920044,
0.012790540233254433
],
[
-0.3713611364364624,
-5.431978702545166,
-0.05190765857696533
],
[
-0.829232931137085,
-5.1814751625061035,
0.13170190155506134
],
[
1.0333579778671265,
6.100093841552734,
-0.016827519983053207
],
[
0.9379806518554688,
5.212687015533447,
-0.3928543031215668
],
[
-6.30863094329834,
-1.149397850036621,
-0.014260619878768921
],
[
-5.255576133728027,
-0.5082513689994812,
-0.26525595784187317
],
[
7.396275997161865,
-1.1873301267623901,
-0.49116912484169006
],
[
6.543087005615234,
1.7131017446517944,
-0.5722746253013611
],
[
0.39931175112724304,
-4.751116752624512,
-1.090277910232544
],
[
-0.9177908897399902,
-5.97344970703125,
-1.0025454759597778
],
[
-0.5424188375473022,
6.137327194213867,
-1.0509787797927856
],
[
0.9184004068374634,
4.458346366882324,
-1.06763756275177
],
[
-7.290981769561768,
0.15216735005378723,
-1.6965447664260864
],
[
-6.749365329742432,
0.11846434324979782,
-1.8700342178344727
],
[
5.568159103393555,
0.014328230172395706,
-0.3947104513645172
],
[
5.802727222442627,
0.18031169474124908,
-0.03938234969973564
],
[
0.05213790014386177,
-5.590036392211914,
-1.398149847984314
],
[
0.6979554891586304,
-4.9637556076049805,
-0.2508877217769623
],
[
-0.9699698686599731,
4.158131122589111,
0.6579394340515137
],
[
-0.5785311460494995,
4.155713081359863,
0.5049124956130981
],
[
-5.186982154846191,
0.8508411645889282,
0.8771026730537415
],
[
-6.0085625648498535,
-0.1344025731086731,
1.3387558460235596
],
[
8.167632102966309,
1.236250400543213,
0.22726468741893768
],
[
5.6189656257629395,
-1.6539394855499268,
0.1436331868171692
],
[
-0.6522828340530396,
-7.152890205383301,
0.21781210601329803
],
[
0.12789411842823029,
-4.145249843597412,
0.07380553334951401
],
[
0.8297937512397766,
6.449889183044434,
0.014531119726598263
],
[
0.32686519622802734,
5.735713958740234,
0.6465380787849426
],
[
-8.104000091552734,
-0.4890085458755493,
0.17628048360347748
],
[
-5.3864006996154785,
-0.01976506970822811,
-0.07909125834703445
],
[
7.155493259429932,
-0.4555586576461792,
1.2009645700454712
],
[
7.143127918243408,
0.06630423665046692,
0.3204629421234131
],
[
-0.3734564483165741,
-4.646453380584717,
-0.7172075510025024
],
[
0.751571774482727,
-5.470300674438477,
-1.1367549896240234
],
[
0.18124671280384064,
6.80551290512085,
0.3422192633152008
],
[
-0.5655407309532166,
4.295038223266602,
0.2765038311481476
],
[
-6.9106855392456055,
-1.0594388246536255,
-0.42017287015914917
],
[
-7.65750789642334,
1.6051445007324219,
-0.23570804297924042
],
[
5.015973091125488,
-0.5675143003463745,
0.3369274139404297
],
[
4.385494232177734,
-0.4742612838745117,
0.48874643445014954
],
[
0.05496867001056671,
-3.764960527420044,
0.9273132681846619
],
[
1.5914281606674194,
-4.371695518493652,
0.6866428256034851
],
[
0.03732721135020256,
5.867186069488525,
0.6632704734802246
],
[
-0.8049634099006653,
3.4659087657928467,
0.8897082805633545
],
[
-5.195630073547363,
-1.8955883979797363,
1.5396850109100342
],
[
-5.505275726318359,
1.2800967693328857,
1.3979042768478394
]
] | null |
[
[
231.13363647460938,
1.3610379695892334,
0.6317880153656006
],
[
1.3610379695892334,
269.05841064453125,
-3.745471954345703
],
[
0.6317880153656006,
-3.7454710006713867,
82.820068359375
]
] | true | null | null | -136.392838 | null | 5.823469 | 8.263787 |
{"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
| 2024-08-16T15:31:23 |
223437828847017682692499511872187168192868099463392005312709400349850632617885955991524523978713219324093503370558665492660021375134786962962341404557047
|
PO_2234378288470176826924995
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_4_5"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
11919360987700945613585148905371492689601678317936548094643337201980451842923937822658954794566015192476013737124258591256605303346600879808148261113530767
|
CO_1191936098770094561358514
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
3.3027799129486084,
-4.400447845458984,
0
],
[
3.3027799129486084,
4.400447845458984,
0
],
[
0,
0,
49.487884521484375
]
] |
[
[
0.08476600050926208,
0.048663001507520676,
9.312885284423828
],
[
3.3306660652160645,
-4.339017868041992,
34.07769775390625
],
[
4.572053909301758,
-2.14153790473938,
9.344782829284668
],
[
4.6355509757995605,
-2.1654438972473145,
34.09292221069336
],
[
4.593889236450195,
2.2691550254821777,
9.271285057067871
],
[
4.60700798034668,
2.300766944885254,
34.094058990478516
],
[
2.5687320232391357,
0.04954100027680397,
9.353005409240723
],
[
2.5828471183776855,
0.006221999879926443,
34.087379455566406
],
[
1.3561919927597046,
-0.6753020286560059,
7.228222846984863
],
[
1.291090965270996,
-0.7046200037002563,
31.96297836303711
],
[
2.5471339225769043,
1.5428470373153687,
7.260132789611816
],
[
2.5927069187164307,
1.5449719429016113,
31.93624496459961
],
[
2.558350086212158,
-2.8524930477142334,
7.25818395614624
],
[
2.599503993988037,
-2.923492908477783,
31.955129623413086
],
[
3.884028911590576,
-0.6530110239982605,
7.244365215301514
],
[
3.8389840126037598,
-0.7036740183830261,
32.00271987915039
],
[
1.3039790391921997,
0.7386109828948975,
11.359757423400879
],
[
1.2707959413528442,
0.7668439745903015,
36.1665153503418
],
[
2.5555338859558105,
2.9681060314178467,
11.426791191101074
],
[
2.6211609840393066,
2.918647050857544,
36.14960479736328
],
[
2.5432069301605225,
-1.4576380252838135,
11.428033828735352
],
[
2.608933925628662,
-1.4416069984436035,
36.153804779052734
],
[
3.814363956451416,
0.7352830171585083,
11.365010261535645
],
[
3.892292022705078,
0.7543609738349915,
36.14424514770508
],
[
3.3700950145721436,
-4.308587074279785,
15.513792991638184
],
[
3.3254261016845703,
-4.313551902770996,
40.24147033691406
],
[
4.594399929046631,
-2.137166976928711,
15.505990028381348
],
[
4.614859104156494,
-2.1911489963531494,
40.29492950439453
],
[
4.586936950683594,
2.292694091796875,
15.56667423248291
],
[
4.652513027191162,
2.218877077102661,
40.326805114746094
],
[
2.612963914871216,
0.0034600000362843275,
15.507044792175293
],
[
2.6201400756835938,
0.047944001853466034,
40.29957580566406
],
[
1.359915018081665,
-0.6715310215950012,
13.506996154785156
],
[
1.3127750158309937,
-0.6651939749717712,
38.212501525878906
],
[
2.630265951156616,
1.5082859992980957,
13.518507957458496
],
[
2.5532240867614746,
1.5293769836425781,
38.21888732910156
],
[
2.64188289642334,
-2.891702890396118,
13.441622734069824
],
[
2.6382570266723633,
-2.8754329681396484,
38.17932891845703
],
[
3.8547589778900146,
-0.6378880143165588,
13.474788665771484
],
[
3.8225390911102295,
-0.6713060140609741,
38.1668701171875
],
[
1.2986079454421997,
0.829725980758667,
17.645124435424805
],
[
1.372838020324707,
0.7716739773750305,
42.323551177978516
],
[
2.6143689155578613,
2.949054002761841,
17.587432861328125
],
[
2.6352100372314453,
2.931020975112915,
42.389625549316406
],
[
2.5714259147644043,
-1.4167970418930054,
17.629405975341797
],
[
2.54703688621521,
-1.4082950353622437,
42.36053466796875
],
[
3.898466110229492,
0.8087909817695618,
17.64104461669922
],
[
3.8305649757385254,
0.8288360238075256,
42.32304382324219
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11966472563844304963216605322823372413028459334523889743779934901580970514149545105832673343938286813120641527863897364817643694161429132211061062076998164
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.9815043210983276,
-0.029880300164222717,
-0.1575467437505722
],
[
-0.7021369934082031,
0.004106529988348484,
-0.1098652184009552
],
[
-0.28287753462791443,
0.5712375044822693,
-0.20492935180664062
],
[
-0.28604066371917725,
0.47955161333084106,
-0.2790756821632385
],
[
-0.3410503566265106,
-0.6421653628349304,
0.23072746396064758
],
[
-0.3530089557170868,
-0.7242571115493774,
-0.10085214674472809
],
[
0.5717002749443054,
-0.0334995798766613,
-0.4781075119972229
],
[
0.4268082082271576,
0.27687662839889526,
-0.27144932746887207
],
[
-0.26714709401130676,
0.08219543099403381,
0.18883487582206726
],
[
-0.12416739016771317,
0.05035565048456192,
0.3404686748981476
],
[
0.20285241305828094,
0.3005872666835785,
0.5015020966529846
],
[
0.09765905886888504,
0.15053758025169373,
0.6689800024032593
],
[
0.28812119364738464,
-0.29593950510025024,
0.5062841773033142
],
[
0.06468237936496735,
-0.11349090933799744,
0.7003862857818604
],
[
0.2896627187728882,
-0.0005503299762494862,
0.5334826707839966
],
[
0.3150477707386017,
-0.0020974199287593365,
0.4284355044364929
],
[
-0.5749848484992981,
0.25975990295410156,
0.5935316681861877
],
[
-0.3977242112159729,
0.11306954175233841,
0.0493197999894619
],
[
0.19409823417663574,
0.5091698169708252,
0.06964700669050217
],
[
0.19441665709018707,
0.6830844879150391,
0.008574999868869781
],
[
0.162273108959198,
-0.4717000424861908,
-0.42066213488578796
],
[
0.055023521184921265,
-0.44798246026039124,
-0.37383338809013367
],
[
0.8209311962127686,
0.2986266314983368,
0.09563746303319931
],
[
0.5918436646461487,
0.20512551069259644,
-0.11847106367349625
],
[
-0.767959713935852,
-0.04260307177901268,
0.20444132387638092
],
[
-0.6209623217582703,
-0.2262904942035675,
0.2041616439819336
],
[
-0.24893400073051453,
0.4700324237346649,
0.11633746325969696
],
[
-0.33190667629241943,
0.7592369318008423,
-0.06104239821434021
],
[
-0.32390546798706055,
-0.7115774154663086,
0.11928270757198334
],
[
-0.32656365633010864,
-0.3262241780757904,
-0.14882881939411163
],
[
0.44051507115364075,
0.2397800236940384,
0.7436749935150146
],
[
0.3473203778266907,
-0.1348494291305542,
-0.15121997892856598
],
[
-0.7540083527565002,
-0.1910046637058258,
-0.43554431200027466
],
[
-0.5786795616149902,
-0.32132238149642944,
-0.03128227964043617
],
[
0.09218568354845047,
0.6902377009391785,
-0.11425533145666122
],
[
0.21392305195331573,
0.43567079305648804,
0.20485639572143555
],
[
0.10433627665042877,
-0.5140310525894165,
0.09598936885595322
],
[
0.09400519728660583,
-0.5921744704246521,
0.054588038474321365
],
[
0.9288422465324402,
-0.37054988741874695,
-0.131073996424675
],
[
0.8756250143051147,
-0.14587727189064026,
0.32652029395103455
],
[
-0.06906385719776154,
-0.1330605149269104,
-0.42751386761665344
],
[
-0.5438684821128845,
0.0030350498855113983,
-0.03222696855664253
],
[
0.17984627187252045,
0.3343239426612854,
-0.6106625199317932
],
[
0.09320470690727234,
0.5001594424247742,
-0.7122055292129517
],
[
0.16295625269412994,
-0.2049236297607422,
-0.4663546085357666
],
[
0.24167874455451965,
-0.380642294883728,
-0.3482508659362793
],
[
0.18875904381275177,
-0.11993301659822464,
-0.5503921508789062
],
[
0.6560817956924438,
-0.24441388249397278,
-0.25885123014450073
]
] | null |
[
[
-63.51415252685547,
0.22967800498008728,
0.5275099873542786
],
[
0.22967800498008728,
-50.14741516113281,
-3.9295918941497803
],
[
0.5275110006332397,
-3.9295918941497803,
-33.698421478271484
]
] | true | null | null | -154.861267 | null | 0.66801 | 1.008581 |
{"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
| 2024-08-16T14:48:23 |
10324259169699917207570260100430943591595556984022383580935517352255767154703466789506018887701242923400261245729876213935378401217634692434561449694872547
|
PO_1032425916969991720757026
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_0_17"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2894507363919812888382911952863749087437809607052327875393828177450762859874051732950440774232373493458202876249078151893639107457583489466175592846855501
|
CO_2894507363919812888382911
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.745307922363281,
0,
0
],
[
0,
4.021716117858887,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
4.870665073394775,
0.620140016078949,
5.546309947967529
],
[
0.2199299931526184,
0.5190479755401611,
3.665884017944336
],
[
5.527280807495117,
2.7298669815063477,
5.117627143859863
],
[
0.7402210235595703,
2.5562078952789307,
3.070859909057617
],
[
3.045644998550415,
0.6350950002670288,
0.799248993396759
],
[
1.9983789920806885,
0.44714200496673584,
2.587800979614258
],
[
3.613805055618286,
2.711038112640381,
0.14301900565624237
],
[
2.7265191078186035,
2.3977859020233154,
2.2409889698028564
],
[
1.2194240093231201,
1.6959129571914673,
0.6510130167007446
],
[
2.204888105392456,
1.4542380571365356,
4.423601150512695
],
[
0.6610100269317627,
3.6166749000549316,
1.2211730480194092
],
[
1.715149998664856,
3.6816749572753906,
5.04079008102417
],
[
5.023839950561523,
1.7671840190887451,
1.568892002105713
],
[
4.304708957672119,
1.8488620519638062,
3.6819889545440674
],
[
4.5464019775390625,
3.842432975769043,
2.132179021835327
],
[
3.544585943222046,
3.9485340118408203,
4.071086883544922
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4225179896254259983550673552071281569578968055418160912471625523551289068162205226603470684935758879591194934029797915498506119931445437879475331773095605
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.37725567817688,
1.7415000200271606,
0.5420598983764648
],
[
-1.2371315956115723,
0.2571553587913513,
0.6593762040138245
],
[
2.3831474781036377,
-1.731535792350769,
-1.2491368055343628
],
[
-0.002193799940869212,
-1.2780396938323975,
1.1651067733764648
],
[
-0.5156660079956055,
0.22336064279079437,
-0.4479526877403259
],
[
0.8442175984382629,
-1.0759423971176147,
0.05517106130719185
],
[
-2.6688849925994873,
-2.052624225616455,
0.80169278383255
],
[
1.5135420560836792,
1.9903901815414429,
-0.8228570222854614
],
[
0.6714489459991455,
-1.275249719619751,
-0.6412912011146545
],
[
0.05783895030617714,
8.40272045135498,
0.9119865298271179
],
[
0.41510334610939026,
2.3264617919921875,
-1.390674114227295
],
[
-1.7344169616699219,
-4.8853583335876465,
1.4863089323043823
],
[
-0.029914340004324913,
1.3448330163955688,
1.4783025979995728
],
[
-1.5438344478607178,
1.977657675743103,
-1.7562133073806763
],
[
-2.2619693279266357,
-1.7801955938339233,
1.4233933687210083
],
[
1.731264352798462,
-4.1849365234375,
-2.215716600418091
]
] | null |
[
[
124.44347381591797,
-0.42915600538253784,
-7.403477191925049
],
[
-0.42915600538253784,
127.74378967285156,
1.0828059911727905
],
[
-7.403477191925049,
1.0828059911727905,
115.87557220458984
]
] | true | null | null | -35.875862 | null | 3.063155 | 8.452265 |
{"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
| 2024-08-16T14:24:35 |
1810622578987060278859745846603983271793013268981329490381093417058226089527016697176573941287931419448415700823294072259719942086716311517253704520057392
|
PO_1810622578987060278859745
|
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
|
MD_2235029950651867963297679
| null |
[
"Cu_iter3_4_mp-998890_elastic_B222_dist03_3_1400_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
8961613607493692148178377437399280528726371499138924430066119686680629999237780669455034464468611990984661425134350583551167243384074287687867329301152618
|
CO_8961613607493692148178377
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-5.758924961090088,
0
],
[
2.3274409770965576,
5.758924961090088,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
0.06639400124549866,
0.10163900256156921,
4.168292045593262
],
[
0.07940199971199036,
-0.02202500030398369,
12.59055233001709
],
[
1.2948780059814453,
2.3680059909820557,
4.26373291015625
],
[
1.3381420373916626,
2.283703088760376,
12.612638473510742
],
[
1.356948971748352,
-2.2223100662231445,
4.176599979400635
],
[
1.3544310331344604,
-2.106410026550293,
12.566023826599121
],
[
2.608886957168579,
0.08101599663496017,
4.2745680809021
],
[
2.5088179111480713,
-0.02171899937093258,
12.621994018554688
],
[
1.3245160579681396,
-0.7012820243835449,
6.321263790130615
],
[
1.3207019567489624,
-0.7658389806747437,
14.644632339477539
],
[
2.5917699337005615,
1.5256340503692627,
6.355897903442383
],
[
2.637392997741699,
1.5704619884490967,
14.674507141113281
],
[
2.6388230323791504,
-2.941977024078369,
6.262577056884766
],
[
2.6016430854797363,
-2.8969318866729736,
14.646289825439453
],
[
3.909734010696411,
-0.6884549856185913,
6.307997226715088
],
[
3.836711883544922,
-0.5978119969367981,
14.711736679077148
],
[
0.04533199965953827,
0.008229999803006649,
16.621501922607422
],
[
0.10207799822092056,
-0.018487999215722084,
8.463286399841309
],
[
1.2744050025939941,
2.2825679779052734,
0.06452500075101852
],
[
1.4226059913635254,
2.1894750595092773,
8.421387672424316
],
[
1.2332710027694702,
-2.234363079071045,
0.07231499999761581
],
[
1.3092800378799438,
-2.1618430614471436,
8.366891860961914
],
[
2.575150966644287,
-0.0350940003991127,
0.0030590000096708536
],
[
2.5662970542907715,
0.12348400056362152,
8.336458206176758
],
[
1.318194031715393,
0.8745160102844238,
2.102094888687134
],
[
1.391739010810852,
0.7777190208435059,
10.410653114318848
],
[
2.625274896621704,
2.9773108959198,
2.192080020904541
],
[
2.590153932571411,
3.0020430088043213,
10.429553031921387
],
[
2.601284980773926,
-1.4516559839248657,
2.125541925430298
],
[
2.5577330589294434,
-1.449949026107788,
10.469610214233398
],
[
3.8940980434417725,
0.8251140117645264,
2.199963092803955
],
[
3.8943099975585938,
0.8615480065345764,
10.446914672851562
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9823779979535350271394299101639036355130431666540374704408036063943373904349657822905920035824499285701389717366380722340161534568226329407217465378580603
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.10042667388916,
-0.38447853922843933,
0.7243491411209106
],
[
1.1592901945114136,
0.3988220691680908,
-0.5363401770591736
],
[
0.49598488211631775,
-0.1026257872581482,
-1.043157935142517
],
[
0.14672288298606873,
0.07780396193265915,
-0.7892840504646301
],
[
0.08111727982759476,
0.10348968207836151,
0.9116179347038269
],
[
-0.1900605857372284,
-1.1234447956085205,
0.1108517125248909
],
[
-2.615290403366089,
-0.05079754814505577,
-0.18259583413600922
],
[
-0.64967280626297,
0.6080255508422852,
-0.3723873198032379
],
[
3.181260824203491,
-0.1450829803943634,
-0.26797908544540405
],
[
2.0092568397521973,
-0.08558107167482376,
0.14027245342731476
],
[
0.2797890305519104,
0.622109591960907,
-0.4594939053058624
],
[
-0.03809361904859543,
0.4560055434703827,
0.04592974856495857
],
[
-0.529668390750885,
0.11855438351631165,
0.8912689685821533
],
[
-0.20247188210487366,
-0.06570360064506531,
0.161887064576149
],
[
-3.4789185523986816,
-0.5820184350013733,
-0.023374969139695168
],
[
-2.6965458393096924,
-1.0522658824920654,
-1.3598432540893555
],
[
2.9992825984954834,
0.7469459772109985,
1.7540124654769897
],
[
1.4977513551712036,
-0.22000795602798462,
-0.2480202615261078
],
[
0.08751925081014633,
0.2099284678697586,
0.38870641589164734
],
[
-0.6280951499938965,
0.9832724332809448,
-0.009431609883904457
],
[
0.21778759360313416,
-0.22501753270626068,
-0.5612626075744629
],
[
0.305162638425827,
-0.4795061945915222,
-0.5079818964004517
],
[
-2.473127841949463,
0.22039954364299774,
0.6376060247421265
],
[
-0.923356831073761,
-0.6910666823387146,
0.1951097995042801
],
[
3.079148292541504,
-0.26180094480514526,
-0.011599450372159481
],
[
1.8542712926864624,
-0.03317800909280777,
0.812789261341095
],
[
-0.49223288893699646,
0.15518446266651154,
-0.3484434187412262
],
[
-0.19361217319965363,
0.2824385464191437,
0.5024063587188721
],
[
0.16079184412956238,
-0.22990146279335022,
0.019081760197877884
],
[
0.3352418541908264,
-0.28334006667137146,
-0.11259402334690094
],
[
-3.524606466293335,
0.48847758769989014,
-1.023506999015808
],
[
-2.352196455001831,
0.5381006598472595,
0.560928225517273
]
] | null |
[
[
29.650606155395508,
-1.6537259817123413,
-1.0184299945831299
],
[
-1.6537259817123413,
-18.93065071105957,
0.08742000162601471
],
[
-1.0184299945831299,
0.08742000162601471,
-1.3684849739074707
]
] | true | null | null | -106.307991 | null | 1.618684 | 3.70257 |
{"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
| 2024-08-16T15:25:18 |
6449747850569485929116289222186048180540416679839904811039282503126379782823325145205994804541447621526685847041339582204557858235197141178403331064760491
|
PO_6449747850569485929116289
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_2_9"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
12201619315525233714709432908963352774429389052983404479451225438130161503465649098639858939459220184421050979124029655059299604744421078922439065692458705
|
CO_1220161931552523371470943
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.561417102813721,
0,
0
],
[
-2.0811240673065186,
6.937079906463623,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
1.6871600151062012,
0.7865610122680664,
6.561668872833252
],
[
0.1162009984254837,
6.885454177856445,
3.572266101837158
],
[
-0.15268099308013916,
1.7157479524612427,
7.174785137176514
],
[
1.7971320152282715,
5.259521007537842,
2.8695530891418457
],
[
5.478116035461426,
2.287446975708008,
1.1390249729156494
],
[
5.278837203979492,
0.44202300906181335,
3.86688494682312
],
[
3.8726251125335693,
4.2279767990112305,
1.7251839637756348
],
[
5.441514015197754,
2.9057068824768066,
3.4624550342559814
],
[
1.6492539644241333,
0.9345629811286926,
1.500331997871399
],
[
0.3030720055103302,
1.4685519933700562,
4.69356107711792
],
[
0.579410970211029,
5.976086139678955,
0.9762340188026428
],
[
1.1629910469055176,
5.666006088256836,
5.305105209350586
],
[
-0.1109509989619255,
1.7725900411605835,
2.4864308834075928
],
[
5.592765808105469,
2.1647849082946777,
5.706964015960693
],
[
3.3452889919281006,
6.723328113555908,
1.591797947883606
],
[
4.5917840003967285,
4.062152862548828,
6.4382710456848145
],
[
3.748025894165039,
1.2865920066833496,
2.444453001022339
],
[
3.4807488918304443,
1.7214360237121582,
4.836956024169922
],
[
2.4159960746765137,
4.994344234466553,
7.0833258628845215
],
[
1.417618989944458,
3.3139119148254395,
5.700409889221191
],
[
1.2052030563354492,
3.742901086807251,
1.2296500205993652
],
[
4.230374813079834,
6.456160068511963,
6.026395797729492
],
[
-1.2552340030670166,
4.552742958068848,
1.9793460369110107
],
[
-1.4598629474639893,
5.57873010635376,
5.091363906860352
],
[
3.0834479331970215,
2.5531439781188965,
0.4635910093784332
],
[
1.9584530591964722,
2.738579034805298,
3.3477768898010254
],
[
4.215958118438721,
0.5595809817314148,
6.938990116119385
],
[
3.3672590255737305,
4.286269187927246,
4.523491859436035
],
[
-0.5375949740409851,
3.99606990814209,
6.786172866821289
],
[
0.0009110000100918114,
3.809011936187744,
4.038236141204834
],
[
5.545834064483643,
6.085046768188477,
0.6454409956932068
],
[
5.368156909942627,
6.202498912811279,
2.9167819023132324
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
446251258471133268062950623580931335358369979136065849940132645248962027716819420488260857251521662463797119131580441940217233099128716549748406799800758
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.0916924476623535,
-1.6649892330169678,
-2.7136118412017822
],
[
-0.8139529228210449,
-0.2140699177980423,
0.6119018197059631
],
[
-0.9435626864433289,
-0.06783948838710785,
0.7189961671829224
],
[
0.5747985243797302,
0.41249650716781616,
0.9109769463539124
],
[
-0.22029483318328857,
0.5702728629112244,
-0.8232654929161072
],
[
1.1501483917236328,
-1.04060697555542,
1.2406213283538818
],
[
0.3410399854183197,
0.8557842969894409,
1.300041913986206
],
[
-1.050654411315918,
0.20586927235126495,
0.36470332741737366
],
[
-0.3857826888561249,
0.7286942005157471,
0.8273870348930359
],
[
-0.5678001046180725,
-1.4745817184448242,
0.6053491830825806
],
[
-0.10744822770357132,
-0.10239531844854355,
-0.7503616809844971
],
[
-0.2641661763191223,
0.9359491467475891,
-0.18482790887355804
],
[
-1.9194271564483643,
0.5901245474815369,
-0.3611564338207245
],
[
1.0727022886276245,
-0.6426444053649902,
0.14460192620754242
],
[
0.47151637077331543,
-0.36139947175979614,
-0.5780082941055298
],
[
0.17568393051624298,
0.4438241422176361,
1.1533212661743164
],
[
-0.027719149366021156,
0.5502329468727112,
-0.7395479679107666
],
[
-0.8152453303337097,
-0.00033328001154586673,
0.8375298976898193
],
[
1.766666293144226,
0.6458356976509094,
-0.10208308696746826
],
[
1.6011629104614258,
-1.164185881614685,
1.3207405805587769
],
[
-1.3826533555984497,
-2.0880162715911865,
0.6166046857833862
],
[
-1.3335227966308594,
1.068393588066101,
-0.4924599826335907
],
[
2.495795488357544,
-3.175797462463379,
-0.10417590290307999
],
[
0.8530523180961609,
-0.24618622660636902,
-0.0005573700182139874
],
[
-0.28451547026634216,
-0.6764085292816162,
-1.500002145767212
],
[
0.6106059551239014,
-0.21288073062896729,
-0.9287707209587097
],
[
-0.2151435911655426,
-0.12379918992519379,
-0.33778536319732666
],
[
0.3570719361305237,
0.9073604345321655,
-0.6060348749160767
],
[
-0.5809216499328613,
1.0849320888519287,
0.08966831862926483
],
[
-1.0780874490737915,
1.2660267353057861,
-0.6169164776802063
],
[
-0.005605009850114584,
1.010909914970398,
-1.9952067136764526
],
[
-1.570517659187317,
1.9783377647399902,
2.087956428527832
]
] | null |
[
[
29.160072326660156,
-15.80432415008545,
6.273961067199707
],
[
-15.80432415008545,
21.754621505737305,
-2.215993881225586
],
[
6.273961067199707,
-2.215993881225586,
34.63558578491211
]
] | true | null | null | -111.236565 | null | 1.607791 | 4.040487 |
{"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
| 2024-08-16T14:58:08 |
7454483988133223633268799754742146674273258793382880760791645655540564617345726448362105106016643648395278659598738325209994902037574100648418081602314071
|
PO_7454483988133223633268799
|
{"materials-project-id": "mp-30", "temperature": 1400, "hash": "8495636077538216939536635379244474204165680900104957820640201532737276966007943778867825222405747515176057416471562302984749176270215765774074301963875404", "id": "MD_8495636077538216939536635"}
|
MD_8495636077538216939536635
| null |
[
"Cu_iter1_0_mp-30_elastic_B222_dist03_7_1400_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
8886100168909060276552025078782090475610906660977811226629525401020218534592285933867289493765939015512681959314807544219710874256778519398474730570735482
|
CO_8886100168909060276552025
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.1955679953098297,
0.16274699568748474,
0.15006999671459198
],
[
0.12134300172328949,
0.11357899755239487,
2.8646469116210938
],
[
0.07829199731349945,
2.9381558895111084,
0.08337300270795822
],
[
0.05079500004649162,
2.8899810314178467,
2.895382881164551
],
[
2.8976259231567383,
0.14037899672985077,
0.11298999935388565
],
[
2.877748966217041,
0.09739799797534943,
2.8989460468292236
],
[
2.9217491149902344,
2.9067060947418213,
0.04875800013542175
],
[
2.8824570178985596,
2.8863580226898193,
2.9172959327697754
],
[
1.5053449869155884,
1.4814189672470093,
1.503193974494934
],
[
1.5181130170822144,
1.5511809587478638,
4.355871200561523
],
[
1.5257869958877563,
4.338397026062012,
1.5062810182571411
],
[
1.5317189693450928,
4.271875858306885,
4.329815864562988
],
[
4.320030212402344,
1.460068941116333,
1.5027740001678467
],
[
4.330477237701416,
1.5015959739685059,
4.295051097869873
],
[
4.237584114074707,
4.238207817077637,
1.5341930389404297
],
[
4.239086151123047,
4.263627052307129,
4.249300956726074
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3451982649632815006228936406693761369675923440119751536464320845072913314111244484359584169976401564635670476755909765158178425070681455388368974032977039
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.1635355949401855,
2.327500820159912,
4.177989482879639
],
[
3.908064365386963,
3.165468454360962,
0.9246110916137695
],
[
4.506335258483887,
-0.5790845155715942,
5.221298694610596
],
[
3.7997078895568848,
-0.6237429976463318,
-0.8274552822113037
],
[
0.6222736835479736,
3.9264092445373535,
3.9386796951293945
],
[
-0.5081562399864197,
3.3290562629699707,
-0.19976498186588287
],
[
-0.569041907787323,
-1.1274681091308594,
4.154237270355225
],
[
-0.9400094151496887,
-1.0490565299987793,
-1.2340761423110962
],
[
0.9316303730010986,
1.8010975122451782,
1.0207430124282837
],
[
0.2540927827358246,
0.21797803044319153,
-3.761378049850464
],
[
0.4472479522228241,
-4.005889415740967,
0.6680602431297302
],
[
-0.6050184965133667,
-3.5988261699676514,
-4.9887261390686035
],
[
-3.2817351818084717,
1.5148919820785522,
0.36748555302619934
],
[
-4.3878583908081055,
-0.6907012462615967,
-4.154421806335449
],
[
-3.0187978744506836,
-2.5655765533447266,
-1.1202737092971802
],
[
-3.323598861694336,
-2.0434820652008057,
-4.185391426086426
]
] | null |
[
[
93.07688903808594,
0.5685510039329529,
2.9510819911956787
],
[
0.5685510039329529,
94.20093536376953,
1.9202799797058105
],
[
2.9510819911956787,
1.9202799797058105,
91.5496597290039
]
] | true | null | null | -42.915195 | null | 4.517128 | 6.921297 |
{"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
| 2024-08-16T14:24:21 |
8396962636303045975702435937252917383506233117527334333855841120376000135949333483211616516500328399643496413541087550993962825049875780971558072732030347
|
PO_8396962636303045975702435
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_11_19"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
6775663941104724273552562481845883595476662122033803720194768601164191523174138234567984130566696424856292263773591668720852243920210947321366882663413959
|
CO_6775663941104724273552562
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
5.285077095031738,
0,
0
],
[
2.4754459857940674,
4.476384162902832,
0
],
[
1.386262059211731,
2.156049966812134,
15.98244571685791
]
] |
[
[
5.731700897216797,
0.8159310221672058,
3.8966031074523926
],
[
5.775018215179443,
1.9763909578323364,
11.935240745544434
],
[
4.70938777923584,
3.0554919242858887,
4.136855125427246
],
[
4.28679895401001,
4.418377876281738,
11.99666690826416
],
[
3.259592056274414,
0.8663100004196167,
4.053370952606201
],
[
3.209057092666626,
2.341115951538086,
12.017422676086426
],
[
2.019757032394409,
2.9084548950195312,
4.045061111450195
],
[
7.0120768547058105,
4.221607208251953,
11.976482391357422
],
[
1.6686079502105713,
1.527271032333374,
6.0038228034973145
],
[
2.9016969203948975,
3.404409885406494,
14.030316352844238
],
[
5.955426216125488,
3.6208810806274414,
6.069590091705322
],
[
6.754227161407471,
5.632946014404297,
13.986242294311523
],
[
4.7509379386901855,
1.4176039695739746,
5.8862738609313965
],
[
5.594234943389893,
3.4248149394989014,
13.99516487121582
],
[
3.5127060413360596,
3.6783809661865234,
5.918755054473877
],
[
4.2279582023620605,
5.689733982086182,
14.079755783081055
],
[
2.7729759216308594,
2.224242925643921,
15.822769165039062
],
[
2.8756721019744873,
2.336319923400879,
7.965411186218262
],
[
5.346316814422607,
2.1081929206848145,
0.04402200132608414
],
[
5.499299049377441,
2.1203091144561768,
8.011804580688477
],
[
7.99922513961792,
6.358054161071777,
15.905177116394043
],
[
6.901599884033203,
4.400493144989014,
8.07293701171875
],
[
2.7684059143066406,
1.9976290464401245,
0.1840440034866333
],
[
3.965214967727661,
4.560537815093994,
8.024657249450684
],
[
1.2498040199279785,
1.6328849792480469,
1.952193021774292
],
[
5.407522201538086,
4.054469108581543,
9.794878959655762
],
[
5.061291217803955,
3.972119092941284,
2.013155937194824
],
[
1.3226139545440674,
1.718451976776123,
9.910978317260742
],
[
4.042266845703125,
1.7638839483261108,
2.0703020095825195
],
[
2.730349063873291,
3.5922579765319824,
10.040901184082031
],
[
2.5691659450531006,
3.8482460975646973,
2.0539329051971436
],
[
4.231694221496582,
1.4783680438995361,
9.824352264404297
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9351390624292879401058810336103943692305669518663616791729517993600634118539355656723098050327486670064452995907704205826071179604031438586827427195065392
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.684981107711792,
-0.7624451518058777,
0.5378612875938416
],
[
-0.8799743056297302,
0.6937987804412842,
1.3239964246749878
],
[
-0.06099788844585419,
-0.24291959404945374,
-1.3933416604995728
],
[
0.8061978816986084,
0.24926866590976715,
-0.21834616363048553
],
[
-0.5650665163993835,
-0.8627069592475891,
0.516383945941925
],
[
-0.06365952640771866,
-2.144334554672241,
-0.4786314070224762
],
[
-0.554116427898407,
0.2465745359659195,
0.37999895215034485
],
[
-1.2136174440383911,
0.8743451833724976,
0.43371033668518066
],
[
2.4952032566070557,
-0.5099030137062073,
-0.031196389347314835
],
[
0.3420045077800751,
2.02407169342041,
-1.0122109651565552
],
[
0.07721184194087982,
1.246667504310608,
-0.04910058155655861
],
[
0.12582285702228546,
0.2878561019897461,
-0.44937121868133545
],
[
-2.409541130065918,
-0.5829887390136719,
1.0663849115371704
],
[
-0.4538414478302002,
-0.028590980917215347,
-0.23934556543827057
],
[
-1.6548266410827637,
-0.2236638367176056,
0.4627569317817688
],
[
-0.7382997870445251,
-0.7153985500335693,
-1.0402486324310303
],
[
0.4889373779296875,
-1.6762020587921143,
2.856217861175537
],
[
0.2726237177848816,
-0.9137519001960754,
-0.40865516662597656
],
[
-0.5589517951011658,
0.32060641050338745,
-0.55645352602005
],
[
-0.25696852803230286,
1.6279711723327637,
-1.1847167015075684
],
[
-0.07184849679470062,
0.46864867210388184,
0.8167248964309692
],
[
-0.5157754421234131,
0.13912883400917053,
-1.2034879922866821
],
[
0.1540912389755249,
0.6759945750236511,
-1.3010843992233276
],
[
1.198232889175415,
-0.030301520600914955,
-0.021033409982919693
],
[
0.8048386573791504,
0.4731171429157257,
0.26857465505599976
],
[
-0.7369937300682068,
-1.3019613027572632,
1.3419791460037231
],
[
0.8668280839920044,
0.4508000910282135,
-0.7290862798690796
],
[
1.7575523853302002,
-1.0814673900604248,
0.14668278396129608
],
[
0.18586789071559906,
-0.5334957838058472,
0.2796056568622589
],
[
1.092055082321167,
0.7763687968254089,
-0.5133577585220337
],
[
-0.12576158344745636,
0.18273985385894775,
-1.3042935132980347
],
[
-0.4904307425022125,
0.8715006113052368,
1.701476812362671
]
] | null |
[
[
10.323493957519531,
5.716401100158691,
-0.8370469808578491
],
[
5.716401100158691,
13.18143367767334,
-0.6203100085258484
],
[
-0.8370469808578491,
-0.6203100085258484,
43.71857833862305
]
] | true | null | null | -113.353142 | null | 1.489912 | 3.34764 |
{"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
| 2024-08-16T15:29:58 |
46550131818167820303707163281012269225938603266564507835819122717219620392798235523365293094525509786820527486481432558269018752700104851918802051209079
|
PO_4655013181816782030370716
|
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
|
MD_1001864881812158934307091
| null |
[
"Cu_iter3_1_mp-989695_elastic_B222_dist03_9_1400_6"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
7449027464374319460673198494600725407821872400183143945115774052792413450569298912300670621727993825067404720898013003790114378578153242136068879017015179
|
CO_7449027464374319460673198
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.1876479983329773,
0.05986399948596954,
9.27176284790039
],
[
0.18566100299358368,
0.05831500142812729,
34.0783805847168
],
[
1.3144700527191162,
2.127336025238037,
9.31312370300293
],
[
1.3412389755249023,
2.112122058868408,
34.05498123168945
],
[
1.3108769655227661,
-2.0137579441070557,
9.301658630371094
],
[
1.3449079990386963,
-2.008514881134033,
34.033138275146484
],
[
2.438476085662842,
0.05208500102162361,
9.32808780670166
],
[
2.4377520084381104,
0.06016499921679497,
34.04951095581055
],
[
1.4473040103912354,
-0.6733779907226562,
7.1970648765563965
],
[
1.436121940612793,
-0.6870319843292236,
31.98074722290039
],
[
2.5816919803619385,
1.3836909532546997,
7.150926113128662
],
[
2.5703558921813965,
1.3833680152893066,
31.888460159301758
],
[
2.5808138847351074,
-2.742901086807251,
7.188344955444336
],
[
2.595966100692749,
-2.716485023498535,
31.910381317138672
],
[
3.707411050796509,
-0.689399003982544,
7.162901878356934
],
[
3.7194530963897705,
-0.6449639797210693,
31.950769424438477
],
[
1.4575730562210083,
0.7550740242004395,
11.363597869873047
],
[
1.4258320331573486,
0.7903460264205933,
36.145751953125
],
[
2.555915117263794,
2.854567050933838,
11.393619537353516
],
[
2.5799388885498047,
2.8389909267425537,
36.13242721557617
],
[
2.5686700344085693,
-1.308251976966858,
11.413917541503906
],
[
2.5544850826263428,
-1.2752840518951416,
36.11183166503906
],
[
3.6886770725250244,
0.786981999874115,
11.400287628173828
],
[
3.6731340885162354,
0.7844619750976562,
36.15597915649414
],
[
0.1812240034341812,
0.044613998383283615,
15.565705299377441
],
[
0.20544999837875366,
0.07139000296592712,
40.27250289916992
],
[
1.358083963394165,
2.092639923095703,
15.506326675415039
],
[
1.3451590538024902,
2.1207339763641357,
40.27877426147461
],
[
1.3507349491119385,
-2.012173891067505,
15.533798217773438
],
[
1.3136370182037354,
-2.007672071456909,
40.30548858642578
],
[
2.456559896469116,
0.04236000031232834,
15.533411026000977
],
[
2.4632349014282227,
0.0342399999499321,
40.27228546142578
],
[
1.4463460445404053,
-0.6564000248908997,
13.51029109954834
],
[
1.4576799869537354,
-0.6675750017166138,
38.22972869873047
],
[
2.5680360794067383,
1.3965950012207031,
13.43289566040039
],
[
2.581890106201172,
1.4087029695510864,
38.2160530090332
],
[
2.558819055557251,
-2.74125599861145,
13.469297409057617
],
[
2.590190887451172,
-2.731106996536255,
38.225425720214844
],
[
3.6931910514831543,
-0.6807820200920105,
13.440059661865234
],
[
3.69123911857605,
-0.6649230122566223,
38.150569915771484
],
[
1.4590849876403809,
0.7721760272979736,
17.641632080078125
],
[
1.4988470077514648,
0.8072140216827393,
42.354244232177734
],
[
2.5938150882720947,
2.815359115600586,
17.698638916015625
],
[
2.617357015609741,
2.889309883117676,
42.420719146728516
],
[
2.5995841026306152,
-1.2800699472427368,
17.63214874267578
],
[
2.6153180599212646,
-1.2648769617080688,
42.4106559753418
],
[
3.738513946533203,
0.7689939737319946,
17.712013244628906
],
[
3.7435998916625977,
0.8163800239562988,
42.4089469909668
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7594893675164095063833950548707380567200082299931802496890708610384566902585498311430392229366339670765752065579551998227956314746134636452386522853427471
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.11285656690597534,
-0.07610329240560532,
0.042377769947052
],
[
-0.015843819826841354,
0.008610289543867111,
-0.28295767307281494
],
[
0.12584343552589417,
-0.8468186855316162,
-0.298598974943161
],
[
0.03478093817830086,
-0.6242437958717346,
-0.31788885593414307
],
[
0.12022580951452255,
0.8528118133544922,
-0.1413395255804062
],
[
-0.14775019884109497,
0.6790907979011536,
-0.10871844738721848
],
[
0.4195205867290497,
0.0034716299269348383,
-0.44886115193367004
],
[
0.5904525518417358,
0.0325719490647316,
-0.13656681776046753
],
[
-0.10855170339345932,
-0.11974979937076569,
-0.6517784595489502
],
[
0.0032710900995880365,
0.21248859167099,
-0.8162815570831299
],
[
-0.057792700827121735,
-0.7706643342971802,
-0.5384554266929626
],
[
0.025530369952321053,
-0.6094841361045837,
-0.6108915209770203
],
[
-0.09570954740047455,
0.844417929649353,
-0.7340030670166016
],
[
-0.16225014626979828,
0.6508788466453552,
-0.5848815441131592
],
[
0.03357969969511032,
0.23853227496147156,
-0.6366622447967529
],
[
-0.10340829938650131,
-0.12089142203330994,
-0.6732017993927002
],
[
-0.6092125773429871,
0.15537072718143463,
0.22207090258598328
],
[
-0.26824891567230225,
-0.08494149148464203,
0.010610969737172127
],
[
0.16154077649116516,
-0.9496098756790161,
-0.15473230183124542
],
[
-0.29817137122154236,
-0.6883413195610046,
-0.0380854606628418
],
[
-0.18195921182632446,
0.7024241089820862,
-0.09544236212968826
],
[
0.05337806046009064,
0.4741768538951874,
0.04057595878839493
],
[
0.30540648102760315,
-0.3509586751461029,
-0.23365381360054016
],
[
0.3987903296947479,
-0.24645942449569702,
-0.19253474473953247
],
[
0.17876751720905304,
-0.085143081843853,
0.2859562933444977
],
[
-0.16073547303676605,
-0.19239076972007751,
0.2985800504684448
],
[
-0.09969040006399155,
-0.6302445530891418,
0.34924522042274475
],
[
-0.07664287835359573,
-0.6823104023933411,
0.12517130374908447
],
[
-0.07708483189344406,
0.6235870122909546,
0.4753822982311249
],
[
0.4040476381778717,
0.7707016468048096,
0.23953606188297272
],
[
0.48591700196266174,
0.06024358049035072,
0.34693002700805664
],
[
0.41293808817863464,
0.16317768394947052,
0.24932780861854553
],
[
-0.420559823513031,
-0.14114223420619965,
-0.3901824355125427
],
[
-0.4517730474472046,
0.04163739085197449,
-0.2266830950975418
],
[
-0.06299568712711334,
-0.5716989040374756,
0.13214431703090668
],
[
-0.09030012041330338,
-0.6370587944984436,
0.011416680179536343
],
[
0.054510559886693954,
0.8344653844833374,
-0.08826058357954025
],
[
-0.2616378962993622,
0.8410025835037231,
-0.1454106867313385
],
[
0.17240643501281738,
0.3523067831993103,
0.1910366266965866
],
[
0.38746702671051025,
0.2313401848077774,
0.32801565527915955
],
[
-0.05999087914824486,
-0.04534022882580757,
0.6329099535942078
],
[
-0.2893780469894409,
0.10190165042877197,
0.7497479915618896
],
[
0.08733303844928741,
-0.622085690498352,
0.5501893758773804
],
[
-0.09323970973491669,
-0.9259130954742432,
0.6654890179634094
],
[
-0.1475290060043335,
0.5916233062744141,
0.606665313243866
],
[
0.007795129902660847,
0.850084662437439,
0.6800997853279114
],
[
-0.10685905069112778,
-0.03568023070693016,
0.58297199010849
],
[
0.10111278295516968,
-0.2409505844116211,
0.7496525049209595
]
] | null |
[
[
175.69784545898438,
-0.2690419852733612,
-0.2671569883823395
],
[
-0.2690419852733612,
176.0529327392578,
-1.3570259809494019
],
[
-0.2671569883823395,
-1.3570259809494019,
64.78390502929688
]
] | true | null | null | -155.594543 | null | 0.692411 | 1.144065 |
{"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
| 2024-08-16T14:27:47 |
9695796046258809939235069988229794846783955702142686929507236913693957011115447767425206013257184624454587806166097181006856767438459134311647303087066709
|
PO_9695796046258809939235069
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_11_9"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
522920913023221674462720751057917023900506820259052010555864786030655672436751934852877227087052933591312813870369048750430299915111052371283549581849297
|
CO_5229209130232216744627207
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
5.069766998291016
]
] |
[
[
0.08015800267457962,
0.03416299819946289,
0.845507025718689
],
[
0.03855900093913078,
7.226263046264648,
3.19486403465271
],
[
0.042931001633405685,
3.7013320922851562,
0.8504989743232727
],
[
7.181184768676758,
3.650305986404419,
3.413551092147827
],
[
3.6994030475616455,
7.043327808380127,
0.738457977771759
],
[
3.7565369606018066,
7.13015604019165,
3.426426887512207
],
[
3.51859188079834,
3.4763081073760986,
0.8096160292625427
],
[
3.5694870948791504,
3.3892300128936768,
3.4274120330810547
],
[
6.996140003204346,
1.8826680183410645,
2.0407769680023193
],
[
7.122625827789307,
1.675618052482605,
4.628425121307373
],
[
0.027170000597834587,
5.372747898101807,
2.177725076675415
],
[
0.08932799845933914,
5.493049144744873,
4.580151081085205
],
[
3.6643059253692627,
1.6127400398254395,
2.0257019996643066
],
[
3.5289249420166016,
1.6167709827423096,
4.6275458335876465
],
[
3.749985933303833,
5.2210540771484375,
2.0753090381622314
],
[
3.6561310291290283,
5.343969821929932,
4.769351959228516
],
[
1.957942008972168,
0.13023200631141663,
1.9662890434265137
],
[
1.7183330059051514,
0.18839900195598602,
4.700163841247559
],
[
1.7271820306777954,
3.869982957839966,
2.21743106842041
],
[
1.8768919706344604,
3.7250258922576904,
4.656923770904541
],
[
5.349837779998779,
7.186293125152588,
1.9505170583724976
],
[
5.566160202026367,
7.140027046203613,
4.567944049835205
],
[
5.320638179779053,
3.4542860984802246,
1.976523995399475
],
[
5.427525043487549,
3.770353078842163,
4.671554088592529
],
[
1.6264740228652954,
2.0442349910736084,
0.8670480251312256
],
[
1.8128310441970825,
2.054469108581543,
3.1839370727539062
],
[
1.8730590343475342,
5.612059116363525,
0.9086580276489258
],
[
1.9345910549163818,
5.753197193145752,
3.449552059173584
],
[
5.336788177490234,
1.7434359788894653,
0.6345030069351196
],
[
5.334400177001953,
1.7755329608917236,
3.3772530555725098
],
[
5.612384796142578,
5.389547824859619,
0.8885840177536011
],
[
5.4413838386535645,
5.416133880615234,
3.262083053588867
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12575444202292297538278879146087994728201978657860378305390579830659830933081632294091826088913002713975468886309889251473260097082748744856406102373022629
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-2.1243720054626465,
-1.8080029487609863,
2.4593653678894043
],
[
0.44920068979263306,
1.6989428997039795,
0.041134729981422424
],
[
-0.8132080435752869,
-1.0802414417266846,
-1.657646894454956
],
[
-0.44372713565826416,
-2.3097786903381348,
0.7353927493095398
],
[
-0.9946210980415344,
2.08785080909729,
0.38767194747924805
],
[
-2.050518035888672,
-1.0247818231582642,
-1.2657848596572876
],
[
0.6044344305992126,
-1.144956350326538,
1.062758445739746
],
[
2.1942832469940186,
2.2007217407226562,
-1.2654966115951538
],
[
1.8573412895202637,
-0.6142624020576477,
0.8027285933494568
],
[
2.4015955924987793,
3.1491854190826416,
-2.3261971473693848
],
[
2.0581908226013184,
1.5459308624267578,
-0.6343627572059631
],
[
-0.04530201107263565,
-0.1383408159017563,
0.538563072681427
],
[
-1.3378887176513672,
0.8210715055465698,
-0.3191683292388916
],
[
-2.3358705043792725,
0.8655198812484741,
0.501980721950531
],
[
-2.311708450317383,
0.6895261406898499,
0.8913124203681946
],
[
1.3403372764587402,
-3.075479745864868,
-3.4356460571289062
],
[
-0.3993869423866272,
2.0474278926849365,
2.9417920112609863
],
[
2.4066848754882812,
1.7920289039611816,
-2.333439588546753
],
[
1.9053016901016235,
1.2658216953277588,
-0.9562817811965942
],
[
-3.0821542739868164,
2.236380100250244,
-1.4311457872390747
],
[
2.73504900932312,
1.9641138315200806,
2.097879648208618
],
[
0.3319348692893982,
-0.360911101102829,
0.39422494173049927
],
[
1.072157382965088,
1.4749497175216675,
1.693554162979126
],
[
-0.8157148361206055,
-2.917412519454956,
-1.0971035957336426
],
[
1.3259135484695435,
-0.9635723233222961,
0.2772994339466095
],
[
-2.301643133163452,
-3.894469976425171,
2.108196258544922
],
[
-1.2314149141311646,
-2.276825189590454,
-1.1515984535217285
],
[
0.36608707904815674,
-2.400641441345215,
-1.2963553667068481
],
[
-0.2455722689628601,
0.6117822527885437,
0.9332586526870728
],
[
0.1373831331729889,
0.09373947978019714,
0.5973244309425354
],
[
-0.9542432427406311,
0.39585235714912415,
-0.9717422127723694
],
[
0.30646267533302307,
-0.9323066473007202,
1.6768769025802612
]
] | null |
[
[
223.0960235595703,
-0.8138099908828735,
0.546638011932373
],
[
-0.8138099908828735,
227.00494384765625,
3.3913729190826416
],
[
0.546638011932373,
3.3913729190826416,
219.53334045410156
]
] | true | null | null | -80.399612 | null | 2.597885 | 4.990887 |
{"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
| 2024-08-16T15:19:46 |
5993197475376484224889073279243379971674117595176354044978375489545579864763412224703627231321451822356533494272008911635614971854609560791190777244612659
|
PO_5993197475376484224889073
|
{"materials-project-id": "mp-30", "temperature": 1400, "hash": "8495636077538216939536635379244474204165680900104957820640201532737276966007943778867825222405747515176057416471562302984749176270215765774074301963875404", "id": "MD_8495636077538216939536635"}
|
MD_8495636077538216939536635
| null |
[
"Cu_iter3_0_mp-30_elastic_B222_dist03_5_1400_3"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
3843906959600803103604470234718282484102501058174817532191897666429690926168108726815259700748727922100738142367414588854065324111509367059619380767152829
|
CO_3843906959600803103604470
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.09500200301408768,
0.08895999938249588,
4.197420120239258
],
[
0.15127000212669373,
0.03185499832034111,
12.52972412109375
],
[
3.6193480491638184,
-1.760625958442688,
4.233850002288818
],
[
1.3530349731445312,
2.283729076385498,
12.55993938446045
],
[
1.3296639919281006,
-2.0957961082458496,
4.219977855682373
],
[
1.337654948234558,
-2.082719087600708,
12.57176685333252
],
[
2.577833890914917,
0.10763099789619446,
4.198884963989258
],
[
2.5607810020446777,
0.0782649964094162,
12.601217269897461
],
[
1.3804800510406494,
-0.681194007396698,
6.256256103515625
],
[
1.3652540445327759,
-0.7325360178947449,
14.392189979553223
],
[
2.6027181148529053,
1.4758599996566772,
6.324018955230713
],
[
2.618730068206787,
1.526695966720581,
14.374810218811035
],
[
2.5929501056671143,
-2.9174718856811523,
6.261695861816406
],
[
2.699739933013916,
-2.803560972213745,
14.37814712524414
],
[
3.834070920944214,
-0.7419030070304871,
6.319363117218018
],
[
3.8989739418029785,
-0.6741210222244263,
14.440068244934082
],
[
0.04630099982023239,
0.017374999821186066,
0.304390013217926
],
[
0.07204499840736389,
0.018369000405073166,
8.415017127990723
],
[
1.2655940055847168,
2.191241979598999,
0.3585129976272583
],
[
1.3248399496078491,
2.2144649028778076,
8.398079872131348
],
[
1.3163349628448486,
-2.1500089168548584,
0.3401620090007782
],
[
1.3060499429702759,
-2.109555959701538,
8.438862800598145
],
[
2.534162998199463,
0.04746200144290924,
0.24343399703502655
],
[
2.576029062271118,
0.03866099938750267,
8.339377403259277
],
[
1.3409860134124756,
0.8385779857635498,
2.1657071113586426
],
[
1.420451045036316,
0.8071849942207336,
10.414155960083008
],
[
2.5942580699920654,
2.961822986602783,
2.1593329906463623
],
[
2.5733659267425537,
3.009671926498413,
10.460082054138184
],
[
2.6325759887695312,
-1.3723540306091309,
2.165524959564209
],
[
2.553745985031128,
-1.381119966506958,
10.522674560546875
],
[
3.8611390590667725,
0.7652379870414734,
2.1832220554351807
],
[
3.84076189994812,
0.8396779894828796,
10.498527526855469
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3738727394906310918799435402747786511971002850948043746515279605682526800260942826079459390530048954013068718154275128424774363827146297850322873142916815
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.333334445953369,
-0.6028432846069336,
0.4889901280403137
],
[
3.348860502243042,
1.5099951028823853,
-2.98227596282959
],
[
0.7803436517715454,
-3.865532159805298,
0.35472676157951355
],
[
-0.6202744245529175,
-4.768542766571045,
-3.230029344558716
],
[
-0.182159423828125,
4.24696159362793,
0.09430859237909317
],
[
1.3789713382720947,
2.568547487258911,
-3.652892827987671
],
[
-4.414670944213867,
-0.19735732674598694,
0.23139844834804535
],
[
-3.052494764328003,
0.29668739438056946,
-2.393679141998291
],
[
3.8178205490112305,
-0.724009096622467,
0.15420575439929962
],
[
1.7125359773635864,
0.3259871006011963,
-19.941606521606445
],
[
-0.04380984976887703,
-3.59796404838562,
-0.07291340082883835
],
[
-11.024887084960938,
-4.262661457061768,
-26.9202938079834
],
[
-0.08952555805444717,
4.505496025085449,
0.6140491962432861
],
[
1.5020939111709595,
6.475947856903076,
-25.692319869995117
],
[
-3.993669033050537,
0.62666255235672,
-0.09267570078372955
],
[
-8.402952194213867,
-0.2353076934814453,
-38.5524787902832
],
[
9.935087203979492,
3.1428685188293457,
36.02983474731445
],
[
4.404119968414307,
1.0357331037521362,
-0.5172531604766846
],
[
-1.0167748928070068,
-8.749478340148926,
26.542320251464844
],
[
-0.38424891233444214,
-4.181207656860352,
0.01304711028933525
],
[
10.16447925567627,
3.427776575088501,
28.406999588012695
],
[
0.5771366357803345,
3.275095224380493,
-0.30928099155426025
],
[
-2.675443649291992,
1.450406789779663,
20.690759658813477
],
[
-4.2987380027771,
0.1059734970331192,
0.07353237271308899
],
[
4.952748775482178,
-1.6021027565002441,
1.9855551719665527
],
[
3.031820774078369,
0.2005404382944107,
0.18080273270606995
],
[
1.3631236553192139,
-4.504316806793213,
2.693917751312256
],
[
0.11699225008487701,
-3.9743895530700684,
0.14412295818328857
],
[
-2.51641583442688,
4.624019145965576,
3.1614997386932373
],
[
0.5510246157646179,
3.9959943294525146,
-0.2965741753578186
],
[
-5.2476701736450195,
0.4588724374771118,
2.7443816661834717
],
[
-4.006157398223877,
-1.0055567026138306,
0.04794258996844292
]
] | null |
[
[
248.0433349609375,
25.360214233398438,
14.671364784240723
],
[
25.360214233398438,
284.7507629394531,
-2.0964250564575195
],
[
14.671364784240723,
-2.0964250564575195,
237.50132751464844
]
] | true | null | null | -49.299927 | null | 10.594941 | 39.458315 |
{"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
| 2024-08-16T14:33:44 |
2482812509892699444630094872276655549451295093236349531160765672779094665656968943897008116838119464558077195088555627669296663120729265739601669215777046
|
PO_2482812509892699444630094
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_7_11"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
10841398699570423223296116200274100726581398569840867548872583777358069140973592590373184847470861226308580310209549653482772875102165699165207974132832670
|
CO_1084139869957042322329611
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.26677799224853516,
0.2927890121936798,
0.26800501346588135
],
[
0.27854499220848083,
0.290336012840271,
2.7339329719543457
],
[
0.2971329987049103,
2.885849952697754,
0.28946200013160706
],
[
0.3069550096988678,
2.905441999435425,
2.7347240447998047
],
[
2.899609088897705,
0.29198798537254333,
0.26627200841903687
],
[
2.9057250022888184,
0.2952769994735718,
2.748995065689087
],
[
2.9049289226531982,
2.8995699882507324,
0.29813000559806824
],
[
2.9125590324401855,
2.908971071243286,
2.740480899810791
],
[
1.6427550315856934,
1.5976159572601318,
1.5182349681854248
],
[
1.6214760541915894,
1.6180000305175781,
3.9348690509796143
],
[
1.6029850244522095,
4.224686145782471,
1.5119940042495728
],
[
1.6044789552688599,
4.225788116455078,
3.9733080863952637
],
[
4.208440780639648,
1.6065130233764648,
1.5076509714126587
],
[
4.221023082733154,
1.6267999410629272,
3.949968099594116
],
[
4.222617149353027,
4.230230808258057,
1.5048370361328125
],
[
4.258529186248779,
4.242040157318115,
3.987131118774414
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8877489223910706582389899286446721427600770651774747860746509443054473277202029706895711292081342934796044800511282945978392547059281820523969774541176585
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.26268652081489563,
-0.43611419200897217,
-0.6081565022468567
],
[
-0.7338274717330933,
-0.7934003472328186,
0.14001527428627014
],
[
-0.8935796022415161,
0.24856381118297577,
-0.9651469588279724
],
[
-1.4779144525527954,
0.3378206789493561,
0.05622420832514763
],
[
0.37345388531684875,
-1.062947154045105,
-0.9597578048706055
],
[
0.5875002145767212,
-1.7262468338012695,
0.18687042593955994
],
[
0.3509954810142517,
0.6726484894752502,
-1.6569602489471436
],
[
0.536385178565979,
1.0842900276184082,
0.3248792588710785
],
[
-1.1542747020721436,
-0.48593786358833313,
-0.5212516784667969
],
[
-0.6718673706054688,
-0.5246100425720215,
1.8646644353866577
],
[
-0.24808813631534576,
1.3373225927352905,
-0.3588715195655823
],
[
-0.2399500161409378,
0.9150855541229248,
0.9740952849388123
],
[
1.438073754310608,
-0.37712493538856506,
-0.1947774440050125
],
[
1.1057950258255005,
-0.38090282678604126,
1.283682107925415
],
[
0.9665937423706055,
0.855129063129425,
-0.10710883885622025
],
[
0.32250186800956726,
0.3338925242424011,
0.5416548252105713
]
] | null |
[
[
76.24970245361328,
-0.083235003054142,
0.024829000234603882
],
[
-0.083235003054142,
76.33374786376953,
-0.106283999979496
],
[
0.024829000234603882,
-0.106283999979496,
80.17932891845703
]
] | true | null | null | -48.473335 | null | 1.408893 | 2.050267 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:15:03 |
7346060862325573650819816931410244537420153132430717855604298612967452228323849216802682800921154869601225426146069887110935276576734110175730789040978472
|
PO_7346060862325573650819816
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_5_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6904218421183534335476322273374134605918157125357382326803644974864343665097579375202216143997123793019780767207910637914902624131524573284661703484080302
|
CO_6904218421183534335476322
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.14478899538516998,
0.03683900088071823,
4.2009711265563965
],
[
0.11443299800157547,
0.05442599952220917,
12.50744342803955
],
[
1.2938250303268433,
2.2303590774536133,
4.266454219818115
],
[
1.3016510009765625,
2.1946189403533936,
12.555912017822266
],
[
1.342887043952942,
-2.0931930541992188,
4.222844123840332
],
[
1.3860909938812256,
-2.043109893798828,
12.549317359924316
],
[
2.5832390785217285,
0.06242299824953079,
4.234388828277588
],
[
2.5252320766448975,
0.054885998368263245,
12.51819896697998
],
[
1.3641550540924072,
-0.7227789759635925,
6.311909198760986
],
[
1.3544889688491821,
-0.7388460040092468,
14.358962059020996
],
[
2.6303610801696777,
1.4635130167007446,
6.303163051605225
],
[
2.6054370403289795,
1.5047080516815186,
14.254424095153809
],
[
2.64888596534729,
-2.8685929775238037,
6.312600135803223
],
[
2.7238690853118896,
-2.8024721145629883,
14.21976089477539
],
[
3.8646249771118164,
-0.7110069990158081,
6.31886100769043
],
[
3.829124927520752,
-0.6927890181541443,
14.243895530700684
],
[
0.0940060019493103,
0.10700000077486038,
0.45834800601005554
],
[
0.13756099343299866,
0.05018499866127968,
8.443299293518066
],
[
1.2625080347061157,
2.1562390327453613,
0.4433319866657257
],
[
1.3829699754714966,
2.1564910411834717,
8.426487922668457
],
[
1.3770259618759155,
-2.1559131145477295,
0.4999380111694336
],
[
1.2989180088043213,
-2.0593810081481934,
8.36275863647461
],
[
2.536142110824585,
0.04559199884533882,
0.3552590012550354
],
[
2.5639519691467285,
0.09263300150632858,
8.410897254943848
],
[
1.3471479415893555,
0.8584449887275696,
2.1280579566955566
],
[
1.436540961265564,
0.841621994972229,
10.44890308380127
],
[
2.6031410694122314,
2.9583020210266113,
2.145176887512207
],
[
2.6509110927581787,
2.9785959720611572,
10.471214294433594
],
[
2.5602519512176514,
-1.3148499727249146,
2.1805930137634277
],
[
2.5929510593414307,
-1.3784840106964111,
10.479727745056152
],
[
3.8224000930786133,
0.7715939879417419,
2.161958932876587
],
[
3.8146040439605713,
0.8099070191383362,
10.500700950622559
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
866599464968720424952486033722692213118669765510927390683084038708678777688587235745347826708520255268977623809103854129891320087692661703579091142030504
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.205889940261841,
0.31065434217453003,
0.4451778829097748
],
[
3.107543706893921,
-0.4586448073387146,
-4.812481880187988
],
[
0.9135460257530212,
-3.6972873210906982,
-0.068723663687706
],
[
1.1956496238708496,
-3.0500121116638184,
-6.306015968322754
],
[
-0.1532966047525406,
2.887202024459839,
0.10015606135129929
],
[
-0.31407737731933594,
2.183861017227173,
-4.485766410827637
],
[
-3.5742878913879395,
0.5115475654602051,
0.202369824051857
],
[
-2.526670217514038,
0.7286800742149353,
-2.572927474975586
],
[
4.442159175872803,
0.503571629524231,
-0.04876502975821495
],
[
0.7997141480445862,
-0.23583157360553741,
-12.085326194763184
],
[
-0.4731639623641968,
-3.9374756813049316,
-0.1509464830160141
],
[
-3.048004150390625,
-3.443479299545288,
-11.25441837310791
],
[
-0.21547572314739227,
3.470339059829712,
0.13647356629371643
],
[
-1.4305932521820068,
3.322479486465454,
-11.617424011230469
],
[
-4.234673976898193,
0.5800517797470093,
0.4181969165802002
],
[
-3.257956027984619,
2.851828098297119,
-13.260751724243164
],
[
3.7595674991607666,
-2.7204015254974365,
12.164190292358398
],
[
2.423168420791626,
0.5643987059593201,
-0.4981228709220886
],
[
2.112689256668091,
-2.4971818923950195,
12.23647689819336
],
[
-1.200835943222046,
-1.6463184356689453,
-0.41142189502716064
],
[
1.484066367149353,
4.400851249694824,
9.241493225097656
],
[
1.7219657897949219,
2.507141351699829,
0.34672388434410095
],
[
-0.5615249872207642,
1.425305962562561,
12.194103240966797
],
[
-2.3880343437194824,
-1.3900622129440308,
-0.27492180466651917
],
[
4.10127067565918,
-1.0567829608917236,
4.515100955963135
],
[
2.452185869216919,
-0.48747414350509644,
0.1834992617368698
],
[
0.2684495747089386,
-4.354710578918457,
4.37677001953125
],
[
-0.3703499138355255,
-3.0776569843292236,
0.054768338799476624
],
[
-0.8168283104896545,
3.50822377204895,
4.620843887329102
],
[
0.16866077482700348,
3.544231414794922,
-0.4287067651748657
],
[
-4.750000953674316,
-0.6722767353057861,
7.527655124664307
],
[
-2.8401784896850586,
-0.5733612179756165,
-0.4872329533100128
]
] | null |
[
[
197.54373168945312,
9.0235013961792,
4.898165225982666
],
[
9.0235013961792,
227.33242797851562,
-3.9282751083374023
],
[
4.898165225982666,
-3.9282751083374023,
219.1783905029297
]
] | true | null | null | -74.56028 | null | 6.242246 | 13.949722 |
{"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
| 2024-08-16T14:39:15 |
12194502375200576461262400622974348764186770710341248452272005055372023148787096404966699499283090271640820021463383443644612755109761185220768257013651466
|
PO_1219450237520057646126240
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_5_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
13018708956272800078807804932876972964062817977624824978714778254333822760962592500979841441135305107249879389845849762197523808988759129054111113468054039
|
CO_1301870895627280007880780
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-5.720582008361816,
0
],
[
2.311945915222168,
5.720582008361816,
0
],
[
0,
0,
49.487884521484375
]
] |
[
[
0.12427199631929398,
0.06086299940943718,
9.289719581604004
],
[
0.12497100234031677,
0.009736999869346619,
34.02943420410156
],
[
1.3104369640350342,
2.263947010040283,
9.301521301269531
],
[
1.3069679737091064,
2.2935240268707275,
34.07159423828125
],
[
1.3348870277404785,
-2.1823570728302,
9.300244331359863
],
[
1.319808006286621,
-2.097137928009033,
34.02952575683594
],
[
2.554534912109375,
0.06939399987459183,
9.313932418823242
],
[
2.4700241088867188,
0.03160899877548218,
34.098323822021484
],
[
1.3415260314941406,
-0.696287989616394,
7.211888790130615
],
[
1.3413909673690796,
-0.7372689843177795,
31.97832489013672
],
[
2.5976130962371826,
1.4749809503555298,
7.263457775115967
],
[
2.6010560989379883,
1.5444049835205078,
31.997955322265625
],
[
2.609391927719116,
-2.9221339225769043,
7.204155921936035
],
[
2.6193909645080566,
-2.9372689723968506,
31.922304153442383
],
[
3.8071820735931396,
-0.6935110092163086,
7.19368314743042
],
[
3.7456650733947754,
-0.6171990036964417,
32.00794982910156
],
[
1.3845570087432861,
0.7157580256462097,
11.332571029663086
],
[
1.3414510488510132,
0.7550740242004395,
36.188926696777344
],
[
2.5107340812683105,
2.9527249336242676,
11.429165840148926
],
[
2.641602039337158,
2.9126970767974854,
36.1387939453125
],
[
2.537587881088257,
-1.4921599626541138,
11.37180233001709
],
[
2.5656089782714844,
-1.4313429594039917,
36.096435546875
],
[
3.7823169231414795,
0.7489380240440369,
11.385972023010254
],
[
3.7375741004943848,
0.7980570197105408,
36.09719467163086
],
[
0.04816799983382225,
0.06657800078392029,
15.526012420654297
],
[
0.10976400226354599,
0.08792699873447418,
40.21106719970703
],
[
1.2923979759216309,
2.291222095489502,
15.59333324432373
],
[
1.3076130151748657,
2.251065969467163,
40.246803283691406
],
[
1.3225630521774292,
-2.117194890975952,
15.522587776184082
],
[
1.288496971130371,
-2.1236259937286377,
40.27216720581055
],
[
2.5130269527435303,
-0.0025859999004751444,
15.59164810180664
],
[
2.5227549076080322,
0.07220499962568283,
40.28245544433594
],
[
1.4091830253601074,
-0.6323630213737488,
13.47729778289795
],
[
1.3980640172958374,
-0.7116780281066895,
38.142608642578125
],
[
2.6160330772399902,
1.5692880153656006,
13.499044418334961
],
[
2.654202938079834,
1.4603890180587769,
38.23524856567383
],
[
2.577296018600464,
-2.8834240436553955,
13.470133781433105
],
[
2.642138957977295,
-2.8401010036468506,
38.21558380126953
],
[
3.8550920486450195,
-0.7060160040855408,
13.455410957336426
],
[
3.8103859424591064,
-0.7548490166664124,
38.15980529785156
],
[
1.3929810523986816,
0.7887780070304871,
17.627431869506836
],
[
1.378391981124878,
0.773643970489502,
42.337188720703125
],
[
2.489192008972168,
3.0128068923950195,
17.681787490844727
],
[
2.566037893295288,
3.00811505317688,
42.308448791503906
],
[
2.6590769290924072,
-1.4613670110702515,
17.598817825317383
],
[
2.5886120796203613,
-1.449807047843933,
42.45948791503906
],
[
3.8105199337005615,
0.7706120014190674,
17.641448974609375
],
[
3.7510719299316406,
0.8453999757766724,
42.35224533081055
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9795925308920983057670265519789883120891842844954825627731931239847971881395468253508492052603407789938656936211660439572072217007962561792353720638713465
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.362782597541809,
-0.08856786787509918,
-0.20751331746578217
],
[
0.42690837383270264,
0.4030420780181885,
0.3236214518547058
],
[
0.06687074154615402,
0.4545970857143402,
0.47268831729888916
],
[
-0.022683799266815186,
0.295575350522995,
0.41772985458374023
],
[
-0.13695791363716125,
-0.4055924117565155,
-0.43809542059898376
],
[
-0.044595859944820404,
-1.076224446296692,
-0.4232892394065857
],
[
-1.0951831340789795,
-0.2619687020778656,
-0.3023625612258911
],
[
-0.07377486675977707,
0.3792620301246643,
-0.37838947772979736
],
[
1.799686312675476,
-0.14620958268642426,
0.14113299548625946
],
[
1.0725563764572144,
0.006503670010715723,
-0.16345421969890594
],
[
0.10702986270189285,
0.5252124667167664,
0.3251192271709442
],
[
-0.011090610176324844,
0.3654469847679138,
0.4993003010749817
],
[
-0.18681246042251587,
-0.09112992137670517,
-0.05161973834037781
],
[
-0.14526356756687164,
-0.049149371683597565,
0.10187672078609467
],
[
-1.8650953769683838,
-0.36696359515190125,
0.0389871709048748
],
[
-1.1664851903915405,
-0.5007303953170776,
-0.27351298928260803
],
[
0.6265194416046143,
0.29747891426086426,
0.5439413189888
],
[
0.5015833377838135,
0.35435518622398376,
0.019595259800553322
],
[
0.026568539440631866,
0.589299738407135,
0.4272291362285614
],
[
-0.30855655670166016,
0.8799853920936584,
0.6282088160514832
],
[
0.18053457140922546,
-0.3748939335346222,
-0.28837743401527405
],
[
0.2594459056854248,
-0.7136298418045044,
-0.3934585452079773
],
[
-0.8341997265815735,
0.37813884019851685,
0.4251602590084076
],
[
-0.4551282525062561,
0.011720390059053898,
0.16827677190303802
],
[
2.04341197013855,
0.22612228989601135,
0.141725555062294
],
[
1.1155239343643188,
0.10188736766576767,
0.14100928604602814
],
[
0.051952019333839417,
0.3064349889755249,
0.3742881119251251
],
[
0.11619366705417633,
0.48742517828941345,
0.7377442717552185
],
[
-0.29946860671043396,
-0.7009801864624023,
-0.12056364864110947
],
[
0.20119768381118774,
-0.3806362748146057,
-0.49572262167930603
],
[
-1.3767951726913452,
0.3007691502571106,
-0.09831160306930542
],
[
-0.8118489980697632,
-0.350290983915329,
0.16152967512607574
],
[
1.2292468547821045,
-0.10794766247272491,
-0.26838424801826477
],
[
0.7029867172241211,
-0.1271505206823349,
0.21442443132400513
],
[
0.013166040182113647,
0.23173382878303528,
0.4709608554840088
],
[
0.05205250158905983,
0.7224326729774475,
0.37172672152519226
],
[
-0.020798340439796448,
-0.4988170564174652,
-0.620509684085846
],
[
-0.34248536825180054,
-0.8869154453277588,
-0.8765921592712402
],
[
-1.5961756706237793,
-0.44163402915000916,
-0.4969012439250946
],
[
-0.7714014649391174,
-0.06923899054527283,
-0.2155691534280777
],
[
1.0353543758392334,
-0.05973488837480545,
-0.029515810310840607
],
[
0.5296276211738586,
0.0020048399455845356,
-0.01335769984871149
],
[
0.3681783676147461,
0.12077285349369049,
-0.17608483135700226
],
[
-0.20652325451374054,
0.21484853327274323,
0.31139153242111206
],
[
-0.17939414083957672,
-0.2986280918121338,
-0.3624677062034607
],
[
0.009031860157847404,
-0.19176195561885834,
-0.7260755300521851
],
[
-1.3211549520492554,
0.41014766693115234,
0.09293247759342194
],
[
-0.6229356527328491,
0.11954444646835327,
-0.1317158043384552
]
] | null |
[
[
27.048572540283203,
-0.4386259913444519,
0.8230819702148438
],
[
-0.4386270046234131,
-30.636571884155273,
1.3551369905471802
],
[
0.8230819702148438,
1.3551369905471802,
-10.546866416931152
]
] | true | null | null | -154.646469 | null | 0.888237 | 2.060764 |
{"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
| 2024-08-16T14:11:50 |
270765281570480028349023839485314755449211131096631502820895045290235543011547741850325276010995477287039310229705805792430141747913518628504270982750756
|
PO_2707652815704800283490238
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_2_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
10209576269624907237482677805858903649709944753947665310659092845332765191013250925577497232120742251744097845349076231702038233792232219882926365659214758
|
CO_1020957626962490723748267
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-5.758924961090088,
0
],
[
2.3274409770965576,
5.758924961090088,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
0.12421199679374695,
0.048340000212192535,
4.190733909606934
],
[
0.10932599753141403,
0.052779000252485275,
12.541498184204102
],
[
1.2648340463638306,
2.3451271057128906,
4.195409774780273
],
[
1.3216639757156372,
2.315279006958008,
12.552719116210938
],
[
1.3564300537109375,
-2.2394509315490723,
4.213759899139404
],
[
1.4063420295715332,
-2.0934650897979736,
12.576869010925293
],
[
2.5473740100860596,
0.03940799832344055,
4.186305999755859
],
[
2.4736440181732178,
0.02222299948334694,
12.560301780700684
],
[
1.363281011581421,
-0.6748499870300293,
6.341259956359863
],
[
1.376608967781067,
-0.784184992313385,
14.697672843933105
],
[
2.571523904800415,
1.4830139875411987,
6.338673114776611
],
[
2.653657913208008,
1.5175460577011108,
14.626218795776367
],
[
2.6118929386138916,
-2.888964891433716,
6.321324825286865
],
[
2.646444082260132,
-2.947521924972534,
14.613771438598633
],
[
3.8730199337005615,
-0.735306978225708,
6.252943992614746
],
[
3.8178770542144775,
-0.6635990142822266,
14.691190719604492
],
[
0.12386000156402588,
0.0331140011548996,
16.64264678955078
],
[
0.0991239994764328,
0.025350000709295273,
8.400044441223145
],
[
1.250519037246704,
2.2397780418395996,
0.08492899686098099
],
[
1.3790630102157593,
2.192289113998413,
8.419334411621094
],
[
1.282979965209961,
-2.215282917022705,
0.020980000495910645
],
[
1.3227829933166504,
-2.181981086730957,
8.355585098266602
],
[
2.5625569820404053,
0.016983000561594963,
0.046891000121831894
],
[
2.5151031017303467,
0.08497299998998642,
8.347466468811035
],
[
1.306918978691101,
0.8612340092658997,
2.0863869190216064
],
[
1.405424952507019,
0.8274239897727966,
10.415116310119629
],
[
2.6625430583953857,
2.989103078842163,
2.116481065750122
],
[
2.599579095840454,
3.0469470024108887,
10.440876960754395
],
[
2.6632449626922607,
-1.4274920225143433,
2.1699941158294678
],
[
2.603307008743286,
-1.395774006843567,
10.535165786743164
],
[
3.79522705078125,
0.7532320022583008,
2.1487300395965576
],
[
3.8188419342041016,
0.8211140036582947,
10.492658615112305
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8393005611471109102189198603125429978421898784549100210464285194772500499448363744914397300486314761798837445766267787288236405438497243853784142064048938
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.3276304006576538,
-0.06315857917070389,
0.08013228327035904
],
[
0.5452596545219421,
0.016026249155402184,
0.2100706845521927
],
[
0.3438810110092163,
0.08191157132387161,
-0.44399935007095337
],
[
0.27644482254981995,
0.16514363884925842,
-0.7083576321601868
],
[
-0.1366937905550003,
-0.0460357591509819,
0.5595436692237854
],
[
-0.42061781883239746,
-1.0214930772781372,
0.2138729989528656
],
[
-1.0464494228363037,
0.12639212608337402,
0.23879167437553406
],
[
0.035766538232564926,
0.5549477934837341,
0.16737109422683716
],
[
1.8223705291748047,
-0.2374107390642166,
-0.42321738600730896
],
[
1.1325141191482544,
0.07153154164552689,
-0.3802649676799774
],
[
0.27520474791526794,
0.7530434131622314,
-0.4436187744140625
],
[
-0.06459730863571167,
0.5592753291130066,
0.09297817945480347
],
[
-0.2035810351371765,
-0.27226826548576355,
0.13315732777118683
],
[
-0.29990845918655396,
-0.11351410299539566,
0.32443198561668396
],
[
-2.275669813156128,
-0.5175697803497314,
0.1098850890994072
],
[
-1.5066367387771606,
-0.7892668843269348,
-0.8073604702949524
],
[
1.3181166648864746,
0.31813177466392517,
0.8707022666931152
],
[
0.8553587198257446,
-0.0940767303109169,
0.042760200798511505
],
[
0.22278428077697754,
0.5565406084060669,
0.1297665536403656
],
[
-0.31392621994018555,
0.9800006151199341,
0.03484915941953659
],
[
0.18564219772815704,
-0.3634393811225891,
-0.3842560946941376
],
[
0.14638112485408783,
-0.3558593690395355,
-0.25556880235671997
],
[
-1.1094526052474976,
0.07870083302259445,
0.2256813943386078
],
[
-0.30203402042388916,
-0.5233306288719177,
0.28766003251075745
],
[
1.7548754215240479,
-0.1408306062221527,
0.24802015721797943
],
[
0.6608117818832397,
-0.018847519531846046,
0.5286077857017517
],
[
-0.38526663184165955,
0.13438855111598969,
0.11303873360157013
],
[
-0.1288970410823822,
0.2699025273323059,
0.3549787998199463
],
[
-0.06370863318443298,
-0.6911720037460327,
-0.18373806774616241
],
[
0.19685612618923187,
-0.578596830368042,
-0.44197383522987366
],
[
-1.7151793241500854,
0.5747870802879333,
-0.3865029513835907
],
[
-1.125872254371643,
0.5899335741996765,
-0.10127709060907364
]
] | null |
[
[
19.530025482177734,
0.5067139863967896,
-0.9936829805374146
],
[
0.5067139863967896,
-16.12588882446289,
-0.5493029952049255
],
[
-0.9936829805374146,
-0.5493029952049255,
-4.444345951080322
]
] | true | null | null | -107.819283 | null | 0.977747 | 2.33637 |
{"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
| 2024-08-16T14:30:46 |
2968245680683868036923868288458267286926313932934248845077351487537354031607410780864368811263179633457105306194823251858845149245085899369483012699968107
|
PO_2968245680683868036923868
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_2_15"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
9566254907371891611831596945316753402751099578969775505541162444163811197374661277796108049327415885636348784160275263335923140239893898650338291418861646
|
CO_9566254907371891611831596
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.2436790019273758,
0.2584019899368286,
0.03113500028848648
],
[
0.2248300015926361,
0.22439900040626526,
2.818834066390991
],
[
0.18990199267864227,
2.928570032119751,
0.06565000116825104
],
[
0.19599799811840057,
2.953874111175537,
2.7945749759674072
],
[
2.9367599487304688,
0.21995499730110168,
0.07749500125646591
],
[
2.9396231174468994,
0.17085599899291992,
2.7871649265289307
],
[
2.9274210929870605,
2.9590799808502197,
0.04389199987053871
],
[
2.949958086013794,
2.951688051223755,
2.8047239780426025
],
[
1.5626260042190552,
1.594499945640564,
1.4355590343475342
],
[
1.5678189992904663,
1.5885779857635498,
4.197239875793457
],
[
1.5201619863510132,
4.324875831604004,
1.4234859943389893
],
[
1.5630719661712646,
4.313201904296875,
4.196165084838867
],
[
4.287181854248047,
1.527413010597229,
1.4260239601135254
],
[
4.285562992095947,
1.545485019683838,
4.1534810066223145
],
[
4.277052879333496,
4.273054122924805,
1.3994029760360718
],
[
4.267455101013184,
4.2635369300842285,
4.198337078094482
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3210619888743921277022664803932720834958259976060791050578594597998470923754118041097464172688584283890235764300996410559877274164589500682878065407256991
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.036139488220214844,
0.20491352677345276,
0.11514110863208771
],
[
0.3508272171020508,
0.38011419773101807,
-0.045692961663007736
],
[
0.7808318734169006,
-0.28657838702201843,
-0.2509266138076782
],
[
0.7298832535743713,
-0.3377378284931183,
0.16050225496292114
],
[
-0.34400859475135803,
0.7030287981033325,
-0.33654558658599854
],
[
-0.38104748725891113,
1.021020531654358,
0.1848326474428177
],
[
-0.2962327301502228,
-0.6262426972389221,
0.24621732532978058
],
[
-0.551348090171814,
-0.349007785320282,
-0.160225972533226
],
[
0.3964713513851166,
0.13082493841648102,
0.15659475326538086
],
[
0.476229190826416,
0.2463243156671524,
-0.45113998651504517
],
[
0.5610570907592773,
-1.0902222394943237,
-0.05231105163693428
],
[
0.16969385743141174,
-0.9767292737960815,
-0.13091912865638733
],
[
-0.68513023853302,
0.6934958696365356,
0.17056888341903687
],
[
-0.8669555187225342,
0.493964821100235,
0.23275865614414215
],
[
-0.19357900321483612,
-0.1695445030927658,
0.1850549429655075
],
[
-0.1836140900850296,
-0.036161869764328,
-0.01828164979815483
]
] | null |
[
[
44.6253776550293,
-0.35063600540161133,
-0.09285499900579453
],
[
-0.35063600540161133,
44.507266998291016,
0.021921999752521515
],
[
-0.09285499900579453,
0.021921999752521515,
46.65614700317383
]
] | true | null | null | -54.573959 | null | 0.73147 | 1.227235 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:22:54 |
3952339830842272221071090777727990550837227861603396949945637567046471697201382173194680218768188256789293859243609078946903113443807576550299977361285355
|
PO_3952339830842272221071090
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_3_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
8383347498391918937851790991583536814819165543264993755851523184974334967390547844799846353964253339899373806432122160025126289778676168983125585628330414
|
CO_8383347498391918937851790
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.25837400555610657,
0.2866840064525604,
0.25211301445961
],
[
0.33495599031448364,
0.2920050024986267,
2.6930270195007324
],
[
0.3347339928150177,
2.84110689163208,
0.2438019961118698
],
[
0.32366400957107544,
2.9118330478668213,
2.6659109592437744
],
[
2.811371088027954,
0.2903969883918762,
0.29184600710868835
],
[
2.8651139736175537,
0.33506301045417786,
2.731904983520508
],
[
2.9027769565582275,
2.8621439933776855,
0.2955310046672821
],
[
2.920341968536377,
2.856400966644287,
2.73347806930542
],
[
1.5941580533981323,
1.598464012145996,
1.4721250534057617
],
[
1.6541869640350342,
1.6630250215530396,
3.9297640323638916
],
[
1.6964199542999268,
4.147227764129639,
1.5166640281677246
],
[
1.7064520120620728,
4.230435848236084,
3.944149971008301
],
[
4.197197914123535,
1.6429100036621094,
1.4925570487976074
],
[
4.2351861000061035,
1.7042109966278076,
3.9328908920288086
],
[
4.214741230010986,
4.236300945281982,
1.5518569946289062
],
[
4.214465141296387,
4.2323899269104,
4.01491117477417
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1038908568518366239727606834487337066706620278430148709174717086268953587346903695315188590732861440380688283261473274802296504131779376385963561179356255
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.31225723028182983,
-1.0348739624023438,
-0.8734866976737976
],
[
-1.478799819946289,
-1.1721171140670776,
1.019093632698059
],
[
-1.5695159435272217,
2.091484785079956,
-0.8103971481323242
],
[
-1.5582430362701416,
0.8521299362182617,
1.395851969718933
],
[
2.141829490661621,
-0.7292590737342834,
-1.4013856649398804
],
[
1.6907862424850464,
-1.4979243278503418,
0.22960619628429413
],
[
0.9449255466461182,
1.1362040042877197,
-1.670119047164917
],
[
0.625265896320343,
1.5574361085891724,
-0.1287197768688202
],
[
-0.49003180861473083,
-0.37377581000328064,
0.26548081636428833
],
[
-1.801471471786499,
-1.4136483669281006,
1.5385452508926392
],
[
-1.7385224103927612,
2.438603639602661,
-0.7237059473991394
],
[
-1.877712368965149,
0.4558713734149933,
1.106043815612793
],
[
2.0545318126678467,
-1.7106406688690186,
-0.4072414040565491
],
[
1.4708997011184692,
-2.3570075035095215,
1.3625646829605103
],
[
0.9393869042396545,
0.953646183013916,
-0.9818658828735352
],
[
0.9571253061294556,
0.8035808801651001,
0.07900317013263702
]
] | null |
[
[
79.5355224609375,
-1.3725019693374634,
-0.8899530172348022
],
[
-1.3725019693374634,
79.51476287841797,
-0.7322800159454346
],
[
-0.8899530172348022,
-0.7322800159454346,
83.6113052368164
]
] | true | null | null | -47.275089 | null | 2.176527 | 3.094449 |
{"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
| 2024-08-16T14:48:17 |
6183862636190857499350955892097526603528209835648532998587421418432167885741488829014673177037359335876602127658372380556968412707542055100029079544368121
|
PO_6183862636190857499350955
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_11_12"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
1526250021751478719762140165228657380192298537811517867908684904290242709921892530620657435070355481918044518639871819170905335017501169271178515002801520
|
CO_1526250021751478719762140
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
7.155320167541504
]
] |
[
[
0.13816000521183014,
0.17510700225830078,
6.987419128417969
],
[
0.1816290020942688,
0.24160300195217133,
2.862541913986206
],
[
0.16044899821281433,
2.9563910961151123,
7.108435153961182
],
[
0.19093899428844452,
2.951690912246704,
2.837085008621216
],
[
2.9784960746765137,
0.12795600295066833,
7.046957969665527
],
[
2.991255044937134,
0.15872600674629211,
2.828895092010498
],
[
2.960921049118042,
2.9987480640411377,
7.1447649002075195
],
[
2.965053081512451,
2.980767011642456,
2.8264811038970947
],
[
1.5724539756774902,
1.5648410320281982,
1.4274309873580933
],
[
1.5217750072479248,
1.5361789464950562,
4.263598918914795
],
[
1.5288989543914795,
4.382812976837158,
1.4083210229873657
],
[
1.5541939735412598,
4.373746871948242,
4.299241065979004
],
[
4.315248012542725,
1.5568230152130127,
1.3832889795303345
],
[
4.342453956604004,
1.5886729955673218,
4.307034015655518
],
[
4.3293328285217285,
4.29201078414917,
1.4165370464324951
],
[
4.345273017883301,
4.329013824462891,
4.421361923217773
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5645172316481048215819565108785243899687861115998389735506974282895361143976029523031408360831618275449823560699902891413111658537849675416687218407871824
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7087181806564331,
0.564819872379303,
-1.9516332149505615
],
[
0.4985039532184601,
0.27648836374282837,
0.20687496662139893
],
[
0.8219563961029053,
-0.27690890431404114,
-1.913637638092041
],
[
0.8332267999649048,
0.05422170087695122,
0.5260500311851501
],
[
-0.40879034996032715,
0.8033490180969238,
-1.573183536529541
],
[
-0.24718673527240753,
1.1007678508758545,
0.7368137836456299
],
[
-0.47452571988105774,
-0.5153396725654602,
-1.369268536567688
],
[
-0.41565850377082825,
-0.3700248599052429,
0.6473059058189392
],
[
0.23740078508853912,
0.08115971833467484,
-0.7465693950653076
],
[
0.7191779613494873,
0.5160714387893677,
1.376261591911316
],
[
0.16572819650173187,
-0.9502522945404053,
-0.5495651960372925
],
[
0.2795434296131134,
-0.7683496475219727,
1.7665208578109741
],
[
-0.8193109035491943,
0.0006649399874731898,
-0.4070413410663605
],
[
-0.8472671508789062,
0.19533315300941467,
1.9361023902893066
],
[
-0.5618076920509338,
-0.25814059376716614,
-0.5624712109565735
],
[
-0.48614853620529175,
-0.45212873816490173,
1.8761085271835327
]
] | null |
[
[
13.26781177520752,
0.04840200021862984,
-1.0202640295028687
],
[
0.04840200021862984,
13.338432312011719,
-0.9581649899482727
],
[
-1.0202640295028687,
-0.9581649899482727,
13.126240730285645
]
] | true | null | null | -54.629948 | null | 1.421392 | 2.151784 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:34:16 |
11811003240335285560469056524416834681266097397485906415748271978312362839456082010526095207478677538312461066323725074586112581606419271235847387717806573
|
PO_1181100324033528556046905
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_4_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
7015539935134025596432452356918546200518101213665273387571115179931302302406001194002417287411010022614877826829502438142368104178515762772444792414864443
|
CO_7015539935134025596432452
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.2426529973745346,
0.19406400620937347,
0.1700260043144226
],
[
0.1786459982395172,
0.16881099343299866,
2.7724928855895996
],
[
0.1437940001487732,
2.9742019176483154,
0.1764499992132187
],
[
0.15325400233268738,
2.949979066848755,
2.793325901031494
],
[
2.998044013977051,
0.19902299344539642,
0.12441900372505188
],
[
2.9680750370025635,
0.14857299625873566,
2.767319917678833
],
[
2.973107099533081,
2.9551479816436768,
0.13599300384521484
],
[
2.9675889015197754,
2.9851009845733643,
2.752387046813965
],
[
1.5502970218658447,
1.5520570278167725,
1.486395001411438
],
[
1.5322660207748413,
1.550765037536621,
4.0726752281188965
],
[
1.548298954963684,
4.414090156555176,
1.4470100402832031
],
[
1.5716259479522705,
4.318174839019775,
4.070957183837891
],
[
4.414254188537598,
1.539397954940796,
1.4600239992141724
],
[
4.369646072387695,
1.5383440256118774,
4.084731101989746
],
[
4.337184906005859,
4.336165904998779,
1.4302419424057007
],
[
4.315404891967773,
4.306704044342041,
4.01808500289917
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5115181950343125661156107470650649501682062522993204713806914146562883552638702652775330175149821220138890684548139731854351010263895509420144076110428768
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.8663250207901001,
1.3958029747009277,
1.5944736003875732
],
[
2.117401599884033,
1.7970608472824097,
-0.2646055519580841
],
[
3.041999101638794,
-0.3474512994289398,
1.9751698970794678
],
[
2.31042742729187,
-0.11673825979232788,
-1.2585399150848389
],
[
-1.0475114583969116,
1.9785692691802979,
2.661226272583008
],
[
-0.4541594684123993,
2.4704771041870117,
-0.8374260663986206
],
[
-0.7937723994255066,
-0.881307065486908,
2.3233392238616943
],
[
-0.6724986433982849,
-1.1994123458862305,
-0.9564602375030518
],
[
0.9600840210914612,
0.8882483243942261,
0.40801772475242615
],
[
1.1428295373916626,
1.0184645652770996,
-1.9539086818695068
],
[
1.0830297470092773,
-3.002047538757324,
0.8163965344429016
],
[
0.3030034303665161,
-2.0808863639831543,
-2.210256814956665
],
[
-2.8456482887268066,
0.5413885712623596,
0.786722719669342
],
[
-2.4547812938690186,
0.6608790159225464,
-2.6528773307800293
],
[
-2.024369239807129,
-1.6933537721633911,
0.7898398041725159
],
[
-1.531388521194458,
-1.432025671005249,
-1.2208060026168823
]
] | null |
[
[
81.54122924804688,
-0.3958689868450165,
-0.07430399954319
],
[
-0.3958689868450165,
82.00074005126953,
-0.07807199656963348
],
[
-0.07430399954319,
-0.07807199656963348,
86.01387786865234
]
] | true | null | null | -46.467674 | null | 2.738719 | 3.674299 |
{"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
| 2024-08-16T14:57:01 |
282980938708795300149386038687740630396081417256735751067558492876626351472559622009067302997090124536325407112396629531137353221316000472399721887334217
|
PO_2829809387087953001493860
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_11_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6455046319488188739705554357044799612993909954705294232533113775791686690572375749605635914140521388343233789361800912585082852854900628355002187436297196
|
CO_6455046319488188739705554
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
64.3342514038086
]
] |
[
[
0.22197000682353973,
0.029603999108076096,
9.30947208404541
],
[
0.20748600363731384,
0.030899999663233757,
34.05206298828125
],
[
1.330670952796936,
2.1001811027526855,
9.321330070495605
],
[
1.3412309885025024,
2.1025550365448,
34.05500793457031
],
[
1.3397190570831299,
-2.0458879470825195,
9.32083511352539
],
[
1.3519829511642456,
-2.0253570079803467,
34.023555755615234
],
[
2.4649529457092285,
0.019486000761389732,
9.299881935119629
],
[
2.450835943222046,
0.04145500063896179,
34.0474853515625
],
[
1.4646309614181519,
-0.6763569712638855,
7.173696994781494
],
[
1.4691499471664429,
-0.7110300064086914,
31.950571060180664
],
[
2.585052013397217,
1.3821959495544434,
7.22807502746582
],
[
2.6143369674682617,
1.3786050081253052,
31.91016960144043
],
[
2.569446086883545,
-2.7642600536346436,
7.1828131675720215
],
[
2.6378118991851807,
-2.7724220752716064,
31.950010299682617
],
[
3.714202880859375,
-0.7089380025863647,
7.144320011138916
],
[
3.70829701423645,
-0.6776840090751648,
31.901338577270508
],
[
1.4533950090408325,
0.7751680016517639,
11.344806671142578
],
[
1.4649709463119507,
0.7373480200767517,
36.10640335083008
],
[
2.5563418865203857,
2.840338945388794,
11.36210823059082
],
[
2.6180830001831055,
2.797996997833252,
36.12674331665039
],
[
2.5389199256896973,
-1.299517035484314,
11.424939155578613
],
[
2.6238210201263428,
-1.3015689849853516,
36.135658264160156
],
[
3.6801609992980957,
0.7627080082893372,
11.417216300964355
],
[
3.716063976287842,
0.7738170027732849,
36.13572311401367
],
[
0.172435000538826,
0.08884300291538239,
15.537391662597656
],
[
0.19023099541664124,
0.05338900163769722,
40.2664909362793
],
[
1.3536649942398071,
2.1128859519958496,
15.519414901733398
],
[
1.3129019737243652,
2.088675022125244,
40.256690979003906
],
[
1.320104956626892,
-1.9948760271072388,
15.581949234008789
],
[
1.3047200441360474,
-1.981099009513855,
40.29875183105469
],
[
2.441409111022949,
0.040008001029491425,
15.550688743591309
],
[
2.4710259437561035,
0.039473000913858414,
40.247642517089844
],
[
1.457226037979126,
-0.6607639789581299,
13.503643989562988
],
[
1.4285260438919067,
-0.6815419793128967,
38.193206787109375
],
[
2.5872340202331543,
1.3838850259780884,
13.441638946533203
],
[
2.5671629905700684,
1.3841749429702759,
38.22512435913086
],
[
2.5835459232330322,
-2.7298309803009033,
13.457213401794434
],
[
2.588027000427246,
-2.7220380306243896,
38.22246551513672
],
[
3.7172200679779053,
-0.6842989921569824,
13.427412986755371
],
[
3.679171085357666,
-0.6613600254058838,
38.17236328125
],
[
1.4447640180587769,
0.8003960251808167,
17.624698638916016
],
[
1.4596619606018066,
0.767890989780426,
42.32335662841797
],
[
2.586103916168213,
2.865262985229492,
17.652910232543945
],
[
2.6005499362945557,
2.819000005722046,
42.414772033691406
],
[
2.604417085647583,
-1.256098985671997,
17.651531219482422
],
[
2.5803840160369873,
-1.2971789836883545,
42.452762603759766
],
[
3.7070229053497314,
0.8114330172538757,
17.73019027709961
],
[
3.7174620628356934,
0.7549149990081787,
42.37534713745117
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
885154157497934568498883025340695429354117762142711590511539936218442024724068917602862309449764784397174579487965736426404543665788591516838942129199718
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.30870282649993896,
-0.026480110362172127,
-0.44813284277915955
],
[
-0.23078757524490356,
0.018789980560541153,
-0.1755044162273407
],
[
0.2017035037279129,
-0.7470648288726807,
-0.42544347047805786
],
[
0.2008027881383896,
-0.698124349117279,
-0.34821197390556335
],
[
0.07269354164600372,
0.8849977254867554,
-0.1759757697582245
],
[
-0.032034050673246384,
0.6135396957397461,
0.010682759806513786
],
[
0.43527671694755554,
0.06841611862182617,
-0.21569138765335083
],
[
0.6852476000785828,
0.02433175966143608,
-0.28322508931159973
],
[
-0.29340165853500366,
-0.21792232990264893,
-0.6117475032806396
],
[
-0.16255387663841248,
0.11584821343421936,
-0.7772365212440491
],
[
-0.10448060184717178,
-0.8357165455818176,
-0.7266659736633301
],
[
-0.18112368881702423,
-0.7827203869819641,
-0.6903502345085144
],
[
0.10201314836740494,
0.8948190808296204,
-0.6029690504074097
],
[
-0.3477891683578491,
0.9289632439613342,
-0.7468171119689941
],
[
0.06564132124185562,
0.2776145040988922,
-0.5643860697746277
],
[
0.42253202199935913,
-0.10397744178771973,
-0.5965677499771118
],
[
-0.6715010404586792,
-0.11618725210428238,
0.34348928928375244
],
[
-0.3430311381816864,
0.14866022765636444,
0.3072163462638855
],
[
0.04816994071006775,
-0.8330063819885254,
0.24102841317653656
],
[
-0.33585718274116516,
-0.5106385350227356,
-0.05102197825908661
],
[
0.12732312083244324,
0.5157427191734314,
-0.2421303540468216
],
[
-0.28857123851776123,
0.4338803291320801,
-0.12341485917568207
],
[
0.4439627528190613,
-0.19273802638053894,
-0.2988682687282562
],
[
0.4283945858478546,
-0.4665258824825287,
-0.003246749984100461
],
[
0.03997284919023514,
-0.32966485619544983,
0.2796221673488617
],
[
-0.17225299775600433,
-0.11625613272190094,
0.2556365728378296
],
[
-0.22833453118801117,
-0.5493126511573792,
0.13242127001285553
],
[
0.16793878376483917,
-0.3395083546638489,
0.454476922750473
],
[
0.16851356625556946,
0.6385131478309631,
0.08110374957323074
],
[
0.3396005630493164,
0.35672059655189514,
0.26853281259536743
],
[
0.571998119354248,
0.20056456327438354,
0.17119422554969788
],
[
0.214212104678154,
0.014722050167620182,
0.37615689635276794
],
[
-0.39365652203559875,
-0.13500766456127167,
-0.2380964607000351
],
[
-0.2624189853668213,
0.13653846085071564,
-0.02227983996272087
],
[
-0.06662770360708237,
-0.44887202978134155,
0.22151753306388855
],
[
-0.003795119933784008,
-0.4173297882080078,
-0.3122807443141937
],
[
-0.07993210852146149,
0.7442047595977783,
0.01964380033314228
],
[
-0.36839646100997925,
0.58356773853302,
-0.31679022312164307
],
[
0.11033160984516144,
0.3623264729976654,
0.2832498550415039
],
[
0.5347877144813538,
0.1580074429512024,
0.09799140691757202
],
[
-0.0839185118675232,
0.015538619831204414,
0.7275188565254211
],
[
-0.24587373435497284,
0.013641360215842724,
0.772911548614502
],
[
0.027228260412812233,
-0.7011635303497314,
0.7108916640281677
],
[
-0.30597612261772156,
-0.6332635879516602,
0.6542755961418152
],
[
-0.33977657556533813,
0.6704665422439575,
0.69533371925354
],
[
0.15597209334373474,
0.6467419862747192,
0.5242727994918823
],
[
0.1495601236820221,
-0.14521175622940063,
0.6473785042762756
],
[
0.13478942215442657,
-0.12297538667917252,
0.7298985719680786
]
] | null |
[
[
175.66387939453125,
-0.194815993309021,
0.3079580068588257
],
[
-0.194815993309021,
176.24330139160156,
-1.4443089962005615
],
[
0.3079580068588257,
-1.4443080425262451,
65.66327667236328
]
] | true | null | null | -155.583221 | null | 0.689992 | 1.241638 |
{"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 |
2859980177743715286496770759857227587816907606584859568204942181228724260742354068000521280428342519267921464371259767517746029273349025557122905369088199
|
PO_2859980177743715286496770
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_4_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
5687636061765152733686878058593214444658860754928131416152093340406539562615638425716732864139339818996571263740867978370027745305590145598042737178700828
|
CO_5687636061765152733686878
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.05213399976491928,
0.1127379983663559,
0.07026100158691406
],
[
0.030205000191926956,
0.08836600184440613,
3.664760112762451
],
[
0.028692999854683876,
3.635946035385132,
0.041168998926877975
],
[
0.09910699725151062,
3.6779301166534424,
3.7086639404296875
],
[
3.694709062576294,
0.020524000748991966,
0.04687599837779999
],
[
3.682602882385254,
0.09212999790906906,
3.6317169666290283
],
[
3.6569600105285645,
3.696743965148926,
0.05814100056886673
],
[
3.632533073425293,
3.6771810054779053,
3.6457560062408447
],
[
0.0801670029759407,
1.8462330102920532,
1.8653329610824585
],
[
0.041749998927116394,
1.882025957107544,
5.436831951141357
],
[
0.05129000172019005,
5.4947381019592285,
1.8884789943695068
],
[
0.06717000156641006,
5.4820427894592285,
5.427611827850342
],
[
3.656248092651367,
1.889901041984558,
1.842270016670227
],
[
3.7176849842071533,
1.8718149662017822,
5.459880828857422
],
[
3.65187406539917,
5.450170040130615,
1.8682670593261719
],
[
3.6192638874053955,
5.458462238311768,
5.504336833953857
],
[
1.8589249849319458,
0.0040259999223053455,
1.8129080533981323
],
[
1.8387919664382935,
0.05408100038766861,
5.5129780769348145
],
[
1.8478679656982422,
3.6794559955596924,
1.865746021270752
],
[
1.8897279500961304,
3.6880109310150146,
5.522013187408447
],
[
5.4261298179626465,
0.07245799899101257,
1.8567750453948975
],
[
5.477420806884766,
0.12173300236463547,
5.441917896270752
],
[
5.511927127838135,
3.6442630290985107,
1.8303810358047485
],
[
5.487991809844971,
3.7248198986053467,
5.473793029785156
],
[
1.8511250019073486,
1.8651390075683594,
0.014100999571383
],
[
1.861946940422058,
1.854519009590149,
3.6238670349121094
],
[
1.8987590074539185,
5.518212795257568,
0.07554499804973602
],
[
1.8546890020370483,
5.464629173278809,
3.6865010261535645
],
[
5.513605117797852,
1.8731650114059448,
0.053787000477313995
],
[
5.462541103363037,
1.8848459720611572,
3.6701040267944336
],
[
5.4843668937683105,
5.427910804748535,
0.04928800091147423
],
[
5.4689249992370605,
5.468766212463379,
3.625247001647949
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7166189853053145606514434264338059947990050445400355411356519486027255460446676051065787714305559030898788052702011084378104014651413068773855340076487060
| 1 |
VASP
|
DFT-PBE
| null |
[
[
23.346324920654297,
20.94306182861328,
24.562538146972656
],
[
16.28397560119629,
16.086143493652344,
-0.5351130962371826
],
[
19.090343475341797,
-0.07327032089233398,
17.546857833862305
],
[
4.557663917541504,
-0.42552509903907776,
-1.1282185316085815
],
[
1.148358702659607,
19.04281997680664,
17.60725212097168
],
[
-0.7537617087364197,
4.290727138519287,
0.5798391699790955
],
[
0.6031678318977356,
-1.3734216690063477,
5.465147972106934
],
[
0.04149430990219116,
-0.26024454832077026,
-0.044508930295705795
],
[
4.970405101776123,
0.05153882876038551,
0.6008503437042236
],
[
17.070240020751953,
0.7419257164001465,
-17.539409637451172
],
[
15.262800216674805,
-15.249889373779297,
-0.600462794303894
],
[
24.849905014038086,
-22.540220260620117,
-23.01679801940918
],
[
-0.21157854795455933,
0.10605558753013611,
0.07324723154306412
],
[
-0.9020326137542725,
0.22854402661323547,
-4.336365699768066
],
[
0.08554313331842422,
-5.192645072937012,
0.36318156123161316
],
[
0.8601740598678589,
-16.834945678710938,
-19.674150466918945
],
[
0.4368826448917389,
6.090736389160156,
2.071765184402466
],
[
0.22544337809085846,
18.06983184814453,
-19.112241744995117
],
[
0.09714116901159286,
-0.2382594645023346,
0.012768140062689781
],
[
-0.5623667240142822,
-0.09605319797992706,
-5.411909580230713
],
[
-15.322112083435059,
15.128753662109375,
-0.5752679705619812
],
[
-25.66521644592285,
20.8012638092041,
-22.64083480834961
],
[
-4.973276138305664,
0.07541421800851822,
1.5111734867095947
],
[
-18.56109046936035,
-1.0003749132156372,
-18.492746353149414
],
[
0.7737131118774414,
0.3449060618877411,
5.193086624145508
],
[
0.29695191979408264,
0.1352466195821762,
0.13947711884975433
],
[
-1.487033486366272,
-19.07927131652832,
17.433103561401367
],
[
0.4540206491947174,
-3.9966814517974854,
-0.415962278842926
],
[
-17.558778762817383,
0.5809643268585205,
17.565357208251953
],
[
-5.154034614562988,
0.8562238216400146,
-1.0502396821975708
],
[
-23.194564819335938,
-20.78435707092285,
23.273805618286133
],
[
-16.114667892456055,
-16.42751693725586,
0.5778003334999084
]
] | null |
[
[
288.4729309082031,
-0.26020801067352295,
0.9456750154495239
],
[
-0.26020801067352295,
295.906005859375,
2.415985107421875
],
[
0.9456750154495239,
2.415985107421875,
295.9529724121094
]
] | true | null | null | -34.597076 | null | 16.134546 | 40.686021 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:41:14 |
13332682641190085634655550396967508576251913517479004435486293372888235473777533397132925662068845789935024847472151728332162747992444360820868209287959495
|
PO_1333268264119008563465555
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_5_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
2411767937869876797073766932664287789021372723606174526405752613432322874624912869603280407910399878415072637943003429829802162224006799788228995830880440
|
CO_2411767937869876797073766
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
4.555323123931885,
0,
15.184409141540527
]
] |
[
[
4.753471851348877,
0.06976299732923508,
4.217790126800537
],
[
4.8176589012146,
0.03634599968791008,
12.495322227478027
],
[
3.6178410053253174,
-1.8552629947662354,
4.255343914031982
],
[
5.956761837005615,
2.1647140979766846,
12.544486045837402
],
[
3.6279850006103516,
1.9144220352172852,
4.259139060974121
],
[
5.97699499130249,
-2.0801050662994385,
12.486525535583496
],
[
2.5246191024780273,
0.0223619993776083,
4.2531609535217285
],
[
7.1884870529174805,
0.015104000456631184,
12.541189193725586
],
[
6.055106163024902,
-0.7066980004310608,
6.2941389083862305
],
[
5.970005989074707,
-0.707148015499115,
14.313162803649902
],
[
4.958485126495361,
-2.6051459312438965,
6.316228866577148
],
[
7.160265922546387,
1.5197720527648926,
14.204445838928223
],
[
4.957065105438232,
1.1642309427261353,
6.315014839172363
],
[
7.294785022735596,
-2.7658751010894775,
14.192744255065918
],
[
3.8165059089660645,
-0.7210019826889038,
6.2920331954956055
],
[
8.442428588867188,
-0.6675419807434082,
14.163703918457031
],
[
2.4338409900665283,
-3.9522619247436523,
0.5057039856910706
],
[
4.777339935302734,
0.03643399849534035,
8.409241676330566
],
[
3.629201889038086,
-1.8620150089263916,
0.49928799271583557
],
[
3.6759889125823975,
-1.8440990447998047,
8.416685104370117
],
[
1.4247549772262573,
-2.110546112060547,
0.502236008644104
],
[
3.693895101547241,
1.9501290321350098,
8.402700424194336
],
[
2.579742908477783,
0.0826219990849495,
0.378944993019104
],
[
4.883667945861816,
-3.9467411041259766,
8.361769676208496
],
[
1.387200951576233,
0.7737900018692017,
2.1550710201263428
],
[
6.060094833374023,
0.8060960173606873,
10.511324882507324
],
[
2.6337809562683105,
2.9046449661254883,
2.1492199897766113
],
[
4.95216703414917,
-1.1248940229415894,
10.436504364013672
],
[
2.6232850551605225,
-1.3311949968338013,
2.197359085083008
],
[
4.925797939300537,
2.6862640380859375,
10.473764419555664
],
[
3.825423002243042,
0.7993639707565308,
2.185628890991211
],
[
3.7958059310913086,
0.784201979637146,
10.455326080322266
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1366557802227896982543695921553354529102022758693843903471081796372052037945141397220209416233977263699410347619678059642911347490787382775909700351623467
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.0546398162841797,
-0.9100653529167175,
0.1973685771226883
],
[
2.467024087905884,
-0.1978362500667572,
-5.5645551681518555
],
[
0.7924601435661316,
-2.7240734100341797,
0.0537501685321331
],
[
0.3446815311908722,
-2.992183208465576,
-7.343588829040527
],
[
-0.19042545557022095,
3.295041799545288,
-0.09362740814685822
],
[
0.5896323323249817,
2.1336731910705566,
-3.926053285598755
],
[
-2.8954994678497314,
0.2664887607097626,
0.01118506956845522
],
[
-2.5682177543640137,
0.7841558456420898,
-3.657567262649536
],
[
2.666142463684082,
-0.21811595559120178,
0.2111968696117401
],
[
0.6876471638679504,
-0.17287543416023254,
-9.669626235961914
],
[
-0.5281688570976257,
-2.4487643241882324,
0.20012502372264862
],
[
-0.9608640074729919,
-3.0235445499420166,
-7.137243747711182
],
[
-0.05481351166963577,
3.0834450721740723,
0.21663202345371246
],
[
-1.6347894668579102,
2.14705228805542,
-7.08482551574707
],
[
-2.6209468841552734,
0.19094057381153107,
0.3734828531742096
],
[
-3.566906213760376,
2.086061716079712,
-6.219818592071533
],
[
3.928849220275879,
-1.1861876249313354,
6.822667121887207
],
[
3.0823371410369873,
0.21251875162124634,
-0.3115604817867279
],
[
2.329521417617798,
-1.8770546913146973,
6.587797164916992
],
[
-0.027975739911198616,
-2.6099905967712402,
-0.2913821339607239
],
[
0.36844751238822937,
3.3358840942382812,
6.496567726135254
],
[
0.12329009175300598,
2.848855972290039,
-0.25813719630241394
],
[
-0.4330521821975708,
0.6028900146484375,
9.554702758789062
],
[
-2.751159906387329,
-0.5406758189201355,
0.10267665982246399
],
[
3.3185460567474365,
-0.13307659327983856,
4.248539924621582
],
[
2.187885046005249,
-0.36069241166114807,
-0.48665857315063477
],
[
0.06467202305793762,
-3.5895004272460938,
5.3309550285339355
],
[
-0.20853033661842346,
-2.214061737060547,
0.037524640560150146
],
[
-1.1947386264801025,
3.3374195098876953,
5.079108238220215
],
[
-0.19890457391738892,
2.5131165981292725,
-0.3009941577911377
],
[
-3.9152309894561768,
-1.132106065750122,
6.934240341186523
],
[
-2.2557880878448486,
-0.5056867003440857,
-0.1102057620882988
]
] | null |
[
[
188.0150909423828,
5.598998069763184,
4.247023105621338
],
[
5.598998069763184,
207.61952209472656,
-1.4058090448379517
],
[
4.247023105621338,
-1.4058090448379517,
209.27590942382812
]
] | true | null | null | -80.101166 | null | 4.928361 | 9.695587 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:35:18 |
3619619019099870987548229826766675009770098795743512636484632471080944451778139753853794583784202401032943719411378075337893312210206740136321466449368632
|
PO_3619619019099870987548229
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_10_4"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
1046944188281311444697040842866553947890400484882572473274853727960844975733333615434030169389160078750409690667422056824923438195890370752237342268357479
|
CO_1046944188281311444697040
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu31
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 31 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.19874699413776398,
0.05727799981832504,
3.6346309185028076
],
[
0.0035830000415444374,
3.754296064376831,
0.1520179957151413
],
[
0.07514400035142899,
3.730902910232544,
3.7385571002960205
],
[
3.8019258975982666,
0.11637800186872482,
0.056797001510858536
],
[
3.856544017791748,
0.08678200095891953,
3.73899507522583
],
[
3.7429749965667725,
3.72788405418396,
0.048941001296043396
],
[
3.6454319953918457,
3.739593029022217,
3.786346912384033
],
[
0.09345400333404541,
1.9448670148849487,
1.917127013206482
],
[
0.03982099890708923,
1.9136110544204712,
5.595130920410156
],
[
7.232632160186768,
5.516217231750488,
1.8745629787445068
],
[
0.1173430010676384,
5.419787883758545,
5.488461017608643
],
[
3.826716899871826,
1.9339040517807007,
1.9013079404830933
],
[
3.676995038986206,
1.9149589538574219,
5.527854919433594
],
[
3.646723985671997,
5.559852123260498,
1.9525569677352905
],
[
3.703130006790161,
5.596811771392822,
5.587110996246338
],
[
1.964100956916809,
0.21606199443340302,
1.8447259664535522
],
[
1.9314210414886475,
0.14305000007152557,
5.536426067352295
],
[
1.8808460235595703,
3.591264009475708,
1.9363000392913818
],
[
1.9019830226898193,
3.7841029167175293,
5.463718891143799
],
[
5.45219612121582,
0.08360099792480469,
1.918315052986145
],
[
5.557720184326172,
0.15945999324321747,
5.503087043762207
],
[
5.520805835723877,
3.721142053604126,
1.9275180101394653
],
[
5.552367210388184,
3.748106002807617,
5.512843132019043
],
[
1.857200026512146,
1.9086099863052368,
7.237135887145996
],
[
1.942383050918579,
1.9843369722366333,
3.7284390926361084
],
[
1.7842429876327515,
5.518610000610352,
0.07841899991035461
],
[
1.86919105052948,
5.514210224151611,
3.6259119510650635
],
[
5.639596939086914,
1.8073660135269165,
0.18630599975585938
],
[
5.617524147033691,
1.8700950145721436,
3.7625279426574707
],
[
5.587745189666748,
5.617167949676514,
0.06792499870061874
],
[
5.566788196563721,
5.519851207733154,
3.6951940059661865
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1548659890662296335985653767150816793895794656537206939138338306845405640858425543691040554277444680494082959289346221565521135948218782343051998295307510
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.34524980187416077,
0.32600945234298706,
0.36924389004707336
],
[
0.4360567629337311,
-0.3207387924194336,
-0.33370909094810486
],
[
0.07727164030075073,
-0.27879151701927185,
-0.3190631568431854
],
[
-0.5981050729751587,
0.03619987890124321,
0.22957640886306763
],
[
-0.9980299472808838,
0.13758911192417145,
0.02619818039238453
],
[
-0.07774533331394196,
0.04844631999731064,
0.2910447120666504
],
[
0.8001618981361389,
0.1281619668006897,
-0.41747429966926575
],
[
0.06511402875185013,
-0.4806883931159973,
0.027024229988455772
],
[
0.4781084358692169,
-0.04990975931286812,
-0.2895281910896301
],
[
0.7160279750823975,
0.3268796503543854,
0.048668671399354935
],
[
-0.13373573124408722,
1.0423866510391235,
0.1520836055278778
],
[
-0.5230053067207336,
0.05457950010895729,
0.04459046944975853
],
[
0.5078909993171692,
0.103928342461586,
0.051722440868616104
],
[
0.20482270419597626,
-0.3258133828639984,
-0.5446240305900574
],
[
0.06933958828449249,
-0.25439760088920593,
-0.30660274624824524
],
[
-0.13793115317821503,
-0.32917851209640503,
0.040139831602573395
],
[
-0.3644807040691376,
-0.4052239954471588,
-0.1945662945508957
],
[
0.28701260685920715,
0.7423220872879028,
-0.5879074335098267
],
[
-0.036734480410814285,
-0.3118066191673279,
0.6540104150772095
],
[
0.7233136296272278,
-0.11185900121927261,
-0.006808389909565449
],
[
0.34860000014305115,
-0.4990885555744171,
0.22754952311515808
],
[
-0.3247688412666321,
0.08526124060153961,
0.01986519992351532
],
[
-0.43370571732521057,
-0.22208073735237122,
0.19251522421836853
],
[
0.10339099913835526,
0.17378821969032288,
0.5253514647483826
],
[
-0.2899993062019348,
-0.8147963881492615,
0.12024179100990295
],
[
0.4243216812610626,
0.2579381465911865,
0.32947424054145813
],
[
0.1436106562614441,
0.3176990747451782,
0.21638314425945282
],
[
-0.297398179769516,
0.3229890763759613,
-0.5362682342529297
],
[
-0.3211325407028198,
0.33999910950660706,
-0.2760375142097473
],
[
-0.20889131724834442,
-0.10588546097278595,
-0.03820180892944336
],
[
-0.2953304648399353,
0.06704798340797424,
0.2840636670589447
]
] | null |
[
[
1.1005710363388062,
0.559876024723053,
-0.20535700023174286
],
[
0.559876024723053,
0.8468199968338013,
0.2734450101852417
],
[
-0.20535700023174286,
0.2734450101852417,
2.254122018814087
]
] | true | null | null | -113.640198 | null | 0.605734 | 1.061878 |
{"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
| 2024-08-16T14:51:00 |
3759253411969032524054169056452472275827772498027614784003719728856768356674696694554607718360731360817768469045227886056540078775829127047180290506650573
|
PO_3759253411969032524054169
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_vacancies_Vac_0_17"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
11821497734447330036583001236152142601877612524040628830421014076992846391406431034898858586286408648715702150564337344423761943094601900687451055872919529
|
CO_1182149773444733003658300
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.22691300511360168,
0.2149599939584732,
0.2275719940662384
],
[
0.16825999319553375,
0.16012899577617645,
2.769639015197754
],
[
0.18218199908733368,
2.9846858978271484,
0.1995609998703003
],
[
0.16535599529743195,
2.957247018814087,
2.7535688877105713
],
[
2.9828450679779053,
0.16220299899578094,
0.12453900277614594
],
[
2.9812910556793213,
0.1644980013370514,
2.7601070404052734
],
[
2.9620890617370605,
2.968242883682251,
0.13218800723552704
],
[
2.928415060043335,
2.953092098236084,
2.741070032119751
],
[
1.5326839685440063,
1.5706299543380737,
1.4540330171585083
],
[
1.5328389406204224,
1.5297199487686157,
4.110317230224609
],
[
1.5743680000305176,
4.369119167327881,
1.4782899618148804
],
[
1.5269479751586914,
4.332200050354004,
4.076704978942871
],
[
4.3400959968566895,
1.5309499502182007,
1.4436169862747192
],
[
4.373807907104492,
1.550055980682373,
4.049507141113281
],
[
4.297546863555908,
4.345170974731445,
1.4261460304260254
],
[
4.3171257972717285,
4.279082775115967,
4.017292022705078
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8762970064726849363419604368136290113085072412031298182305274854386918887905792709985767936673682242081873702943600448968243465889908246747089841397828484
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.6592535376548767,
0.7055718302726746,
0.8214528560638428
],
[
2.11142635345459,
2.071993589401245,
-0.5939311385154724
],
[
1.8242731094360352,
-0.7774956822395325,
1.7076748609542847
],
[
1.9222171306610107,
-0.514205813407898,
-0.8601818084716797
],
[
-0.7929631471633911,
2.4023029804229736,
2.0590827465057373
],
[
-1.0264742374420166,
2.196289539337158,
-0.2524951696395874
],
[
-0.7337339520454407,
-1.0724724531173706,
1.9395657777786255
],
[
-0.338020920753479,
-0.8268332481384277,
-0.39006954431533813
],
[
1.207230806350708,
0.3629074692726135,
1.133251667022705
],
[
0.9349846243858337,
1.0936330556869507,
-2.6588518619537354
],
[
0.5772548317909241,
-2.059483766555786,
0.43404698371887207
],
[
0.762687087059021,
-1.920229196548462,
-2.366849422454834
],
[
-2.109724283218384,
1.0872037410736084,
0.8985499143600464
],
[
-2.2571945190429688,
0.7002236247062683,
-1.667262077331543
],
[
-1.530479073524475,
-2.324105739593506,
0.9988178014755249
],
[
-1.2081148624420166,
-1.125862956047058,
-1.2022603750228882
]
] | null |
[
[
80.4536361694336,
-0.4477970004081726,
-0.5669519901275635
],
[
-0.4477970004081726,
80.15286254882812,
-0.09172499924898148
],
[
-0.5669519901275635,
-0.09172499924898148,
84.54839324951172
]
] | true | null | null | -46.986927 | null | 2.409393 | 3.261851 |
{"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
| 2024-08-16T14:57:11 |
4682593405727369522259560194426108697642556378699464304539263555354322726223220883333705605994757607975351746586299383955843690080715180946981128158667121
|
PO_4682593405727369522259560
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_7_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
2052440980413779083882059962538206349052734519244242988254153704390668842669719980561678769056048171190747066518987016207269655092932369196627320923223080
|
CO_2052440980413779083882059
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
9.415281295776367,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.08241099864244461,
0.12786400318145752,
7.221365928649902
],
[
0.09523399919271469,
7.222063064575195,
3.6946139335632324
],
[
9.397856712341309,
3.7870700359344482,
0.07126200199127197
],
[
0.06904000043869019,
3.7083709239959717,
3.7140960693359375
],
[
3.740957021713257,
0.015166000463068485,
0.052625998854637146
],
[
3.7042319774627686,
0.077845998108387,
3.6647629737854004
],
[
3.6909399032592773,
3.68710994720459,
0.034067001193761826
],
[
3.581408977508545,
3.599569082260132,
3.6817450523376465
],
[
9.392224311828613,
1.8206360340118408,
1.8844690322875977
],
[
0.03630099818110466,
1.755707025527954,
5.467038154602051
],
[
9.413249015808105,
5.468486785888672,
1.8553210496902466
],
[
0.08877000212669373,
5.523590087890625,
5.443375110626221
],
[
3.6786999702453613,
1.8276619911193848,
1.8241159915924072
],
[
3.7275550365448,
1.8447550535202026,
5.453425884246826
],
[
3.7355780601501465,
5.456785202026367,
1.8534480333328247
],
[
3.603332996368408,
5.576963901519775,
5.523472785949707
],
[
1.8244529962539673,
0.01269300002604723,
1.7146329879760742
],
[
1.8521900177001953,
7.22721004486084,
5.540514945983887
],
[
1.7610390186309814,
3.625962018966675,
1.8637820482254028
],
[
1.9035500288009644,
3.5917789936065674,
5.505486965179443
],
[
5.409891128540039,
0.02080499939620495,
1.8946490287780762
],
[
5.449357986450195,
0.08307500183582306,
5.442430019378662
],
[
5.479351997375488,
3.5935869216918945,
1.8528809547424316
],
[
5.432507038116455,
3.7412400245666504,
5.403901100158691
],
[
1.7238010168075562,
1.9431209564208984,
7.239675998687744
],
[
1.8398489952087402,
1.8822489976882935,
3.615636110305786
],
[
1.8765690326690674,
5.502419948577881,
0.08947999775409698
],
[
1.8485430479049683,
5.514671802520752,
3.652466058731079
],
[
5.466713905334473,
1.8722180128097534,
0.08867400139570236
],
[
5.49796199798584,
1.8950129747390747,
3.6610050201416016
],
[
5.491405010223389,
5.435164928436279,
0.09586299955844879
],
[
5.519741058349609,
5.529592990875244,
3.627470016479492
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2225236497003478201335671740998646921113951262204702861997061519900087024643672775001349333543811825982760604288079174121181125598115092421872571149736635
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.5691509246826172,
-0.586010217666626,
0.41356906294822693
],
[
-0.18612973392009735,
0.3634355068206787,
-0.32986608147621155
],
[
-0.04181082919239998,
-0.3381776809692383,
-0.3055271506309509
],
[
-0.18329240381717682,
-0.16491273045539856,
0.01662609912455082
],
[
-0.12717843055725098,
0.3676595389842987,
-0.013462469913065434
],
[
-0.3624040484428406,
-0.13867917656898499,
-0.07323350757360458
],
[
-0.023260820657014847,
-0.1855074018239975,
0.06880123913288116
],
[
0.6055431365966797,
0.5765588879585266,
-0.28273963928222656
],
[
-0.03687889873981476,
0.07322707772254944,
0.01258005015552044
],
[
-0.1735619455575943,
0.5784850120544434,
-0.4157104790210724
],
[
-0.028988689184188843,
0.2311144918203354,
0.07280982285737991
],
[
-0.21491609513759613,
-0.3437175154685974,
0.3405395746231079
],
[
-0.2290119230747223,
0.17803190648555756,
-0.007615670096129179
],
[
-0.2142230123281479,
-0.0076049198396503925,
0.3330688774585724
],
[
-0.36210235953330994,
-0.1934439092874527,
0.25086167454719543
],
[
0.6822808980941772,
-0.7226879596710205,
-0.4350191652774811
],
[
0.04522471874952316,
0.4242617189884186,
0.814582109451294
],
[
0.0980386734008789,
0.7655020952224731,
-0.3886372745037079
],
[
0.24165360629558563,
0.3007649779319763,
-0.17025403678417206
],
[
-0.5461299419403076,
0.5811494588851929,
-0.15857262909412384
],
[
0.5573371648788452,
0.2903388440608978,
-0.1972682774066925
],
[
0.3749449551105499,
-0.2152661383152008,
0.1779257357120514
],
[
0.08613564819097519,
0.33537644147872925,
0.20854729413986206
],
[
0.0728265792131424,
-0.027420829981565475,
0.17709527909755707
],
[
0.5405958890914917,
-0.28980398178100586,
0.42904382944107056
],
[
-0.293830931186676,
-0.6150343418121338,
0.21786701679229736
],
[
-0.35774657130241394,
-0.5670251250267029,
-0.15549801290035248
],
[
0.19821710884571075,
-0.24463658034801483,
-0.178681880235672
],
[
0.2045363485813141,
-0.06856302917003632,
-0.32813572883605957
],
[
0.1106506809592247,
-0.09344717860221863,
-0.028474800288677216
],
[
0.2309417873620987,
0.07470349222421646,
-0.25366729497909546
],
[
-0.10269472748041153,
-0.33854690194129944,
0.18792764842510223
]
] | null |
[
[
-6.681422233581543,
-0.07196599990129471,
-0.0735590010881424
],
[
-0.07196599990129471,
-8.772126197814941,
-0.20122599601745605
],
[
-0.0735590010881424,
-0.20122599601745605,
-8.613874435424805
]
] | true | null | null | -109.985931 | null | 0.51256 | 1.084909 |
{"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
| 2024-08-16T15:23:38 |
1812675172952313912876725943259163226548282104408668818625373533316552630874753684699446167446972712845845623724288874513121484800204756396834286515883942
|
PO_1812675172952313912876725
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_0_12"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
1079086636050318621813164185458129327150506348175693794967812366077163665892033025089615503367213693123086339201735760262337455783408092603485644633625305
|
CO_1079086636050318621813164
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.21571500599384308,
0.33697599172592163,
0.11427199840545654
],
[
0.3553439974784851,
0.2451770007610321,
2.685900926589966
],
[
0.322842001914978,
2.8546550273895264,
0.2640799880027771
],
[
0.2230139970779419,
2.8246359825134277,
2.7693560123443604
],
[
2.7721190452575684,
0.15365399420261383,
0.2897700071334839
],
[
2.8610870838165283,
0.230430006980896,
2.73518705368042
],
[
2.9024689197540283,
2.9276230335235596,
0.10709500312805176
],
[
2.8458480834960938,
2.8781909942626953,
2.7074968814849854
],
[
1.5467660427093506,
1.4846309423446655,
1.3878220319747925
],
[
1.6296169757843018,
1.554756999015808,
4.063737869262695
],
[
1.6505730152130127,
4.161527156829834,
1.477653980255127
],
[
1.6979140043258667,
4.246826171875,
3.950723886489868
],
[
4.264985084533691,
1.799193024635315,
1.4929759502410889
],
[
4.228445053100586,
1.7772250175476074,
4.009472846984863
],
[
4.2194719314575195,
4.318212985992432,
1.5696179866790771
],
[
4.304393768310547,
4.267532825469971,
4.13270378112793
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9030990338387681860565988060973323121552822506917477515450470522861418743613448213333495273764405132266111332852132935662507966668837017328562858148675853
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.919007420539856,
-1.562237024307251,
1.7075748443603516
],
[
-2.10185170173645,
-0.10374940186738968,
0.916134238243103
],
[
-0.09563686698675156,
2.7227847576141357,
-0.5623182058334351
],
[
2.574004650115967,
2.583230972290039,
0.15731066465377808
],
[
4.1556715965271,
1.6387118101119995,
-0.6657317876815796
],
[
2.1794919967651367,
1.7914432287216187,
0.33699530363082886
],
[
-0.23617330193519592,
0.43629372119903564,
3.4186153411865234
],
[
0.33778661489486694,
-0.09987568110227585,
-0.006288299802690744
],
[
1.1447677612304688,
2.029374837875366,
2.107097864151001
],
[
-0.17664673924446106,
0.1469116359949112,
-2.4596216678619385
],
[
-2.643885374069214,
0.16868172585964203,
0.1711781919002533
],
[
-3.617311716079712,
-0.34884801506996155,
-0.18348388373851776
],
[
-1.5180288553237915,
-4.203023433685303,
-0.9049331545829773
],
[
-0.2279653251171112,
-4.536867618560791,
-0.6119573712348938
],
[
1.285269856452942,
-0.8393121957778931,
-0.8936420679092407
],
[
-0.14023393392562866,
0.17922569811344147,
-2.52636981010437
]
] | null |
[
[
83.88070678710938,
0.7487350106239319,
-1.0908360481262207
],
[
0.7487350106239319,
82.00578308105469,
0.37567201256752014
],
[
-1.0908360481262207,
0.37567201256752014,
87.16973114013672
]
] | true | null | null | -45.91338 | null | 2.983939 | 4.583626 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:40:57 |
2149746923528701494189968445414121323330309833342911877565234283327726116492560415034175101182614294519072955032710390749045573368025726346345642430463540
|
PO_2149746923528701494189968
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_9_11"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
8701558184828664640898114972325024602631027928648804120559364274342045010282926547590175096386575773813239111913468868080241135794232982006411613776232485
|
CO_8701558184828664640898114
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.10807599872350693,
0.031282998621463776,
4.200531005859375
],
[
0.08179900050163269,
0.060339998453855515,
12.527416229248047
],
[
3.6153359413146973,
-1.7634450197219849,
4.266903877258301
],
[
1.290421962738037,
2.2214839458465576,
12.581048011779785
],
[
1.3430089950561523,
-2.120910882949829,
4.224971771240234
],
[
1.391036033630371,
-2.06729793548584,
12.571986198425293
],
[
2.622725009918213,
0.05463999882340431,
4.233835220336914
],
[
2.554774045944214,
0.047818999737501144,
12.528017044067383
],
[
1.3127950429916382,
-0.7294309735298157,
6.312684059143066
],
[
1.345445990562439,
-0.7236390113830566,
14.543476104736328
],
[
2.6364359855651855,
1.5092190504074097,
6.304304122924805
],
[
2.673207998275757,
1.534363031387329,
14.480411529541016
],
[
2.648463010787964,
-2.9039831161499023,
6.312845230102539
],
[
2.7066619396209717,
-2.8638620376586914,
14.45703411102295
],
[
3.9132180213928223,
-0.7160879969596863,
6.315125942230225
],
[
3.8564341068267822,
-0.6994490027427673,
14.534063339233398
],
[
2.3835411071777344,
-3.917970895767212,
0.17989900708198547
],
[
0.11059000343084335,
0.04742199927568436,
8.445305824279785
],
[
3.605005979537964,
-1.8142629861831665,
0.20565199851989746
],
[
1.3931310176849365,
2.1763288974761963,
8.428070068359375
],
[
1.311316967010498,
-2.1813371181488037,
0.2787579894065857
],
[
1.2823539972305298,
-2.0881950855255127,
8.359195709228516
],
[
2.5608389377593994,
0.017503000795841217,
0.1691959947347641
],
[
2.592956066131592,
0.10588099807500839,
8.41446590423584
],
[
1.3063019514083862,
0.862671971321106,
2.1089160442352295
],
[
1.4066519737243652,
0.8453999757766724,
10.448802947998047
],
[
2.598952054977417,
2.9968600273132324,
2.1252670288085938
],
[
2.652890920639038,
3.008441925048828,
10.469252586364746
],
[
2.5655341148376465,
-1.3479059934616089,
2.1582300662994385
],
[
2.5924510955810547,
-1.4162479639053345,
10.481590270996094
],
[
3.8685948848724365,
0.7725149989128113,
2.1243040561676025
],
[
3.845503091812134,
0.8150709867477417,
10.50419807434082
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8073948470635126240316795885534163783012529654021890548804551716624958862201157595080075794965645399384021002475960385112714126046590270842873859645343621
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.882957458496094,
0.555402398109436,
0.1109543964266777
],
[
3.8925275802612305,
-0.595443606376648,
-1.688071608543396
],
[
0.9945725202560425,
-5.2867817878723145,
-0.23587733507156372
],
[
1.4962356090545654,
-3.589339256286621,
-2.1699635982513428
],
[
-0.12162838876247406,
3.7374327182769775,
-0.2689036428928375
],
[
-1.0104806423187256,
2.8476433753967285,
-2.0606303215026855
],
[
-5.399496555328369,
0.9699329733848572,
0.002208160003647208
],
[
-3.5754404067993164,
1.1564104557037354,
-0.932777464389801
],
[
7.168761730194092,
0.9582949876785278,
-0.06858494877815247
],
[
1.613653302192688,
-1.5379488468170166,
-26.8210391998291
],
[
-0.7669524550437927,
-5.9914960861206055,
-0.29742082953453064
],
[
-10.88431167602539,
-3.9134585857391357,
-33.45833206176758
],
[
-0.06515193730592728,
4.8499436378479,
0.1255255937576294
],
[
3.2584924697875977,
9.320301055908203,
-34.64485549926758
],
[
-6.811539173126221,
0.8008530735969543,
0.5473607778549194
],
[
-3.000283718109131,
-1.0849741697311401,
-43.09699630737305
],
[
4.969238758087158,
0.7691198587417603,
41.750816345214844
],
[
3.559458017349243,
0.7233055830001831,
-0.4975365698337555
],
[
-2.9448347091674805,
-9.245977401733398,
34.36255645751953
],
[
-1.6621559858322144,
-2.2284798622131348,
-0.4152376651763916
],
[
11.164205551147461,
2.2923331260681152,
33.64449691772461
],
[
2.335798978805542,
3.5814898014068604,
0.4761520028114319
],
[
-4.483528137207031,
4.824307918548584,
26.97833251953125
],
[
-3.6800119876861572,
-2.024096727371216,
-0.25607940554618835
],
[
5.850755214691162,
-0.7097576856613159,
1.8622769117355347
],
[
3.9121220111846924,
-0.6847076416015625,
0.31671687960624695
],
[
0.44557425379753113,
-4.964390277862549,
1.7098066806793213
],
[
-0.3143255114555359,
-3.9455487728118896,
0.34266719222068787
],
[
-0.6901096105575562,
4.175050735473633,
1.9744573831558228
],
[
0.14097025990486145,
4.87631893157959,
-0.29678013920783997
],
[
-6.032270908355713,
0.1666751354932785,
3.3533852100372314
],
[
-4.240585803985596,
-0.801070511341095,
-0.3500499129295349
]
] | null |
[
[
297.7293395996094,
26.0443115234375,
7.365981101989746
],
[
26.0443115234375,
342.5052795410156,
-3.428541898727417
],
[
7.365981101989746,
-3.428541898727417,
214.44879150390625
]
] | true | null | null | -19.217241 | null | 12.456434 | 43.214928 |
{"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
| 2024-08-16T14:55:27 |
11932271016269414829306934434849914517150391013540701622628041984453210396482203527616450273059225980474027968945285368582237144388497182288492901238765571
|
PO_1193227101626941482930693
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_5_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
11702245078020685297270729562381127123329764358822302004146834735755650862254138497259086272588365242629078116322345883453711557200544206555911061896642915
|
CO_1170224507802068529727072
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
5.081200122833252,
0,
0
],
[
-2.540600061416626,
4.400447845458984,
0
],
[
0.19861699640750885,
0.3440150022506714,
49.487884521484375
]
] |
[
[
-0.3318049907684326,
4.125627040863037,
1.5660289525985718
],
[
1.2850329875946045,
4.582586765289307,
33.77162170410156
],
[
2.1791210174560547,
1.83479905128479,
1.609984040260315
],
[
-0.5012019872665405,
2.056854009628296,
36.82229995727539
],
[
2.150723934173584,
3.9188621044158936,
1.6722999811172485
],
[
0.25346100330352783,
3.09010910987854,
30.6230525970459
],
[
-0.8978670239448547,
1.7930450439453125,
1.8551419973373413
],
[
4.327353000640869,
1.122756004333496,
35.245914459228516
],
[
0.7966169714927673,
2.8695709705352783,
0.33795401453971863
],
[
3.170902967453003,
1.5209380388259888,
21.027996063232422
],
[
3.6523380279541016,
0.6857699751853943,
0.09995900094509125
],
[
-1.0569130182266235,
3.9430959224700928,
25.736026763916016
],
[
-1.5327260494232178,
3.0284910202026367,
0.2666270136833191
],
[
-1.1276849508285522,
3.126451015472412,
27.34621238708496
],
[
0.7577919960021973,
0.7650840282440186,
0.38229900598526
],
[
0.8554710149765015,
3.7374730110168457,
32.17781448364258
],
[
0.6740490198135376,
0.8004630208015442,
2.732111930847168
],
[
3.1756339073181152,
1.3144609928131104,
43.02110290527344
],
[
0.6378179788589478,
2.9177629947662354,
2.874138116836548
],
[
0.08371300250291824,
3.8868110179901123,
39.89871597290039
],
[
2.0441510677337646,
3.3320889472961426,
5.512851238250732
],
[
-0.1168920025229454,
2.9388420581817627,
38.3734016418457
],
[
2.780406951904297,
3.1696341037750244,
3.7380518913269043
],
[
2.9501988887786865,
0.41523298621177673,
41.43581008911133
],
[
2.351483106613159,
3.4537899494171143,
13.2815580368042
],
[
-1.2997939586639404,
3.239675998687744,
46.999881744384766
],
[
2.4549829959869385,
0.8533679842948914,
22.554895401000977
],
[
1.4749850034713745,
1.1719269752502441,
47.00740432739258
],
[
1.592419981956482,
3.065761089324951,
14.825234413146973
],
[
1.3176029920578003,
3.2968320846557617,
47.21747970581055
],
[
0.8393470048904419,
2.6095430850982666,
16.412012100219727
],
[
3.575531005859375,
1.0975810289382935,
47.111228942871094
],
[
1.1110010147094727,
3.5667688846588135,
7.075678825378418
],
[
-0.20058099925518036,
4.284416198730469,
45.761497497558594
],
[
-0.8053979873657227,
3.7467761039733887,
10.16515827178955
],
[
0.2711949944496155,
2.0959529876708984,
45.73091125488281
],
[
-1.7470240592956543,
3.6074769496917725,
11.719523429870605
],
[
2.4053831100463867,
4.484073162078857,
45.826026916503906
],
[
0.24183200299739838,
3.711308002471924,
8.680075645446777
],
[
3.2264909744262695,
1.7998640537261963,
44.8680419921875
],
[
1.8530499935150146,
0.1999640017747879,
24.136676788330078
],
[
-0.1189970001578331,
4.4437479972839355,
48.512725830078125
],
[
0.03490100055932999,
2.2072269916534424,
17.99329948425293
],
[
-0.047481998801231384,
2.1473701000213623,
48.223419189453125
],
[
-0.5021169781684875,
2.784027099609375,
29.002473831176758
],
[
2.548074960708618,
4.470891952514648,
48.23004913330078
],
[
-0.9881759881973267,
1.9838999509811401,
19.501739501953125
],
[
2.472968101501465,
2.3139569759368896,
48.74492263793945
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1422020885696800871514031611095473541726202656371587214642561905383760065512772341107439417032509488243340033283935971036736910722128349469164415568730571
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.23620736598968506,
1.2890291213989258,
3.44876766204834
],
[
-0.901516854763031,
-1.322298526763916,
-0.7086257338523865
],
[
-0.03847961872816086,
-0.42270317673683167,
2.7998273372650146
],
[
-0.9329888224601746,
-0.26431509852409363,
-0.8630845546722412
],
[
-2.202028512954712,
-0.1962830126285553,
1.2342742681503296
],
[
0.4349175691604614,
-2.2329814434051514,
-0.8228719234466553
],
[
0.8584876656532288,
0.5858554840087891,
3.3403968811035156
],
[
1.6688523292541504,
0.7658034563064575,
0.6342446804046631
],
[
-0.8792968392372131,
0.9204840660095215,
0.7464265823364258
],
[
-0.4914426803588867,
1.5103567838668823,
-1.1509087085723877
],
[
-0.3056057393550873,
0.2753061056137085,
3.5582828521728516
],
[
-2.032986879348755,
0.2691502869129181,
1.8875993490219116
],
[
0.857306957244873,
-0.7993614673614502,
1.0812830924987793
],
[
-4.079855442047119,
-2.6649796962738037,
-0.4593847692012787
],
[
0.23892512917518616,
0.8333097100257874,
-0.04784524068236351
],
[
1.8016083240509033,
0.3208284080028534,
2.59450364112854
],
[
3.1769602298736572,
-0.516389787197113,
7.676250457763672
],
[
1.0381383895874023,
2.615504503250122,
1.5233356952667236
],
[
0.570915699005127,
0.9747084379196167,
6.445700168609619
],
[
-0.658191978931427,
0.5938942432403564,
0.7127128839492798
],
[
2.1076908111572266,
-0.6610054969787598,
-2.3875410556793213
],
[
0.9292751550674438,
-0.8330132365226746,
-0.6399970650672913
],
[
3.4382004737854004,
-1.583625316619873,
-4.06085205078125
],
[
0.6052007675170898,
0.3389091491699219,
0.23279425501823425
],
[
0.8529444932937622,
2.08845591545105,
-3.812114953994751
],
[
-3.4953315258026123,
-2.2835285663604736,
-0.7432441711425781
],
[
-0.5992757678031921,
-0.210775226354599,
-0.31413349509239197
],
[
-0.21281766891479492,
1.0625511407852173,
1.2284642457962036
],
[
-1.238162875175476,
-0.2068745344877243,
2.1837944984436035
],
[
-1.0687028169631958,
-0.6600286960601807,
-3.9388089179992676
],
[
0.17544355988502502,
-0.3634120225906372,
0.20425252616405487
],
[
0.3208957016468048,
2.0134198665618896,
-2.7686057090759277
],
[
-0.32417288422584534,
0.44867458939552307,
-0.4388405680656433
],
[
3.4308483600616455,
-0.23764772713184357,
-9.18757438659668
],
[
-0.7648218274116516,
0.9248446822166443,
-0.19329941272735596
],
[
-1.2779724597930908,
3.3666508197784424,
-6.212939262390137
],
[
-0.45317190885543823,
-0.16349363327026367,
1.1484272480010986
],
[
-0.04086805880069733,
-3.107051372528076,
-6.0114898681640625
],
[
1.373256802558899,
0.5380794405937195,
0.15876427292823792
],
[
-0.5928218364715576,
2.831568956375122,
5.169043064117432
],
[
-0.6899190545082092,
0.8879797458648682,
-2.3476650714874268
],
[
-1.3192365169525146,
-0.7228473424911499,
-1.4501012563705444
],
[
0.7901794910430908,
-1.1495869159698486,
1.1113049983978271
],
[
0.08740785717964172,
1.7805451154708862,
1.856805682182312
],
[
-0.44873476028442383,
-3.6514360904693604,
0.7092280983924866
],
[
2.591245412826538,
-1.0394105911254883,
1.5348840951919556
],
[
-0.6588594317436218,
1.1931581497192383,
0.11689280718564987
],
[
-1.8813223838806152,
-3.137157678604126,
-4.806569576263428
]
] | null |
[
[
228.4857177734375,
30.947660446166992,
-37.396217346191406
],
[
30.947660446166992,
243.75442504882812,
14.084425926208496
],
[
-37.396217346191406,
14.084425926208496,
480.2600402832031
]
] | true | null | null | -50.206867 | null | 3.119344 | 9.810134 |
{"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
| 2024-08-16T14:16:32 |
3169599058301624591250022875324886132385345359971123731699914329444004141085742975035654431929549572539222311643556311904989766418226994595381104082179077
|
PO_3169599058301624591250022
|
{"materials-project-id": "mp-1120774", "temperature": 1400, "hash": "4187850849357219619680007319790638112544181158251154606422114267951829843797785995974925221440397031764594530315848580188635845707901051979951294973736516", "id": "MD_4187850849357219619680007"}
|
MD_4187850849357219619680007
| null |
[
"Cu_iter2_6_mp-1120774_elastic_B222_dist03_11_1400_3"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
6130423455186202075649933581650145181170949737932981711336996136578869403600557538320585851030714010347086070323047297965277144229756203063284764882471719
|
CO_6130423455186202075649933
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.875279903411865,
0,
0
],
[
0,
4.112696170806885,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.3537749946117401,
0.5393310189247131,
4.572717189788818
],
[
0.9993090033531189,
2.674091100692749,
2.4375369548797607
],
[
5.517798900604248,
1.7059550285339355,
1.057947039604187
],
[
5.016266822814941,
3.9444329738616943,
3.0724449157714844
],
[
3.9941799640655518,
2.714893102645874,
4.9881768226623535
],
[
3.4552700519561768,
0.7026950120925903,
1.8038179874420166
],
[
2.0639560222625732,
3.6463658809661865,
0.33767199516296387
],
[
2.3930599689483643,
1.7411880493164062,
3.856492042541504
],
[
0.9321249723434448,
0.5997340083122253,
2.306446075439453
],
[
0.4495150148868561,
2.6524710655212402,
4.6321611404418945
],
[
1.8205549716949463,
1.5746159553527832,
0.4296180009841919
],
[
2.513638973236084,
3.8174829483032227,
3.53765606880188
],
[
3.468488931655884,
2.6944570541381836,
1.8217829465866089
],
[
3.920128107070923,
0.6618360280990601,
5.051990985870361
],
[
5.318379878997803,
3.7704129219055176,
0.9388660192489624
],
[
4.785786151885986,
1.8117209672927856,
3.1874139308929443
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5148428158383624479872594082782233105319734120669687034268352760065157398005017978658032996673089741207508749148404714595280827683185376649420470489337485
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.7546930313110352,
2.8079025745391846,
1.070923089981079
],
[
0.73261958360672,
-0.0687335804104805,
-1.2521544694900513
],
[
-2.33207368850708,
0.6543327569961548,
-2.370389699935913
],
[
-3.2710530757904053,
-4.6567463874816895,
1.0369704961776733
],
[
0.27318665385246277,
0.5041074752807617,
1.210870385169983
],
[
-1.9514007568359375,
-1.322506070137024,
-1.0989015102386475
],
[
-0.770054042339325,
-0.2160230427980423,
0.6456107497215271
],
[
-0.10751786082983017,
-0.23160147666931152,
-1.708501935005188
],
[
3.696681499481201,
0.9838511943817139,
-0.09450478106737137
],
[
-0.8415175676345825,
-0.8873799443244934,
-0.570095419883728
],
[
1.315264105796814,
0.4451771378517151,
2.3564324378967285
],
[
0.8161488771438599,
-0.656348705291748,
1.3640542030334473
],
[
-2.046489953994751,
2.077634572982788,
-1.5148677825927734
],
[
0.3684891164302826,
0.43598249554634094,
0.3224102258682251
],
[
1.2035949230194092,
-1.208109736442566,
-0.8579227924346924
],
[
1.1625950336456299,
1.3394609689712524,
1.459847331047058
]
] | null |
[
[
91.49944305419922,
-1.0314340591430664,
16.844818115234375
],
[
-1.0314340591430664,
169.6128387451172,
-0.5643630027770996
],
[
16.844818115234375,
-0.5643630027770996,
99.15465545654297
]
] | true | null | null | -36.648071 | null | 2.411281 | 5.784495 |
{"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
| 2024-08-16T15:36:02 |
9140730697729070179258110704300895816577494513141488512939588629229388657834457945940126025500301968635761725468563349574808457431505876622504288389606563
|
PO_9140730697729070179258110
|
{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
|
MD_7387864771096776423525331
| null |
[
"Cu_iter1_3_mp-1010136_elastic_B222_dist03_3_1400_4"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
6941782181373987429239581223930063114460553581544135363081804398092351597080277326259140721380104763887875644588350825925240306803490398250912682876170844
|
CO_6941782181373987429239581
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-5.758924961090088,
0
],
[
2.3274409770965576,
5.758924961090088,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
0.09128600358963013,
0.11607299745082855,
4.159862041473389
],
[
0.1184530034661293,
-0.032937999814748764,
12.587218284606934
],
[
1.2745310068130493,
2.3974339962005615,
4.272497177124023
],
[
1.3368120193481445,
2.3010919094085693,
12.618693351745605
],
[
1.3674910068511963,
-2.233711004257202,
4.175912857055664
],
[
1.3744399547576904,
-2.0912070274353027,
12.5565767288208
],
[
2.600285053253174,
0.0911479964852333,
4.275769233703613
],
[
2.4743499755859375,
-0.03421400114893913,
12.63042163848877
],
[
1.3255139589309692,
-0.7072100043296814,
6.316370964050293
],
[
1.3211679458618164,
-0.8163340091705322,
14.648841857910156
],
[
2.5901238918304443,
1.5193109512329102,
6.365116119384766
],
[
2.661818027496338,
1.5879199504852295,
14.672285079956055
],
[
2.649993896484375,
-2.9578969478607178,
6.252024173736572
],
[
2.615736961364746,
-2.904716968536377,
14.646232604980469
],
[
3.9084970951080322,
-0.7044209837913513,
6.3027729988098145
],
[
3.801923990249634,
-0.5668699741363525,
14.729092597961426
],
[
0.07057099789381027,
-0.0008619999862276018,
16.584068298339844
],
[
0.1139409989118576,
-0.05123399943113327,
8.485466957092285
],
[
1.2462420463562012,
2.268918037414551,
0.07309100031852722
],
[
1.4460430145263672,
2.163182020187378,
8.443657875061035
],
[
1.209082007408142,
-2.245460033416748,
0.07430099695920944
],
[
1.2985680103302002,
-2.146315097808838,
8.36305046081543
],
[
2.5585150718688965,
-0.054976001381874084,
0.004821000155061483
],
[
2.5417919158935547,
0.14215999841690063,
8.319725036621094
],
[
1.2988389730453491,
0.8982089757919312,
2.087651014328003
],
[
1.4152090549468994,
0.7946270108222961,
10.387683868408203
],
[
2.6339008808135986,
2.9866089820861816,
2.1990180015563965
],
[
2.5970048904418945,
3.0119690895080566,
10.4292631149292
],
[
2.6099720001220703,
-1.448989987373352,
2.135878086090088
],
[
2.552206039428711,
-1.4447150230407715,
10.478314399719238
],
[
3.877302885055542,
0.8240730166435242,
2.204113006591797
],
[
3.888784885406494,
0.875656008720398,
10.445352554321289
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7277549688184123694061391298967089378663542339071248251499794940925041865574619870801719894658981252634630326192964794804210833914807720669986138253338002
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.590074062347412,
-0.4276326894760132,
0.8136322498321533
],
[
0.2343754768371582,
0.47416314482688904,
-0.47525617480278015
],
[
0.7376628518104553,
-0.19369450211524963,
-1.3194609880447388
],
[
0.21947845816612244,
0.0194109994918108,
-0.8784788846969604
],
[
0.014178910292685032,
0.16941314935684204,
0.9636131525039673
],
[
-0.26626208424568176,
-1.4758028984069824,
0.10958182066679001
],
[
-2.139582633972168,
-0.04024751856923103,
-0.19907231628894806
],
[
0.2631305158138275,
0.8728070259094238,
-0.3829466700553894
],
[
3.1297190189361572,
-0.14550411701202393,
-0.2940012216567993
],
[
1.4786940813064575,
-0.039628300815820694,
0.11977153271436691
],
[
0.3039880394935608,
0.6841108202934265,
-0.6034714579582214
],
[
-0.14785784482955933,
0.48855698108673096,
0.07913675159215927
],
[
-0.6605958342552185,
0.15298153460025787,
1.2389936447143555
],
[
-0.2037423998117447,
-0.07413692027330399,
0.20743988454341888
],
[
-3.4096171855926514,
-0.5273884534835815,
-0.010866530239582062
],
[
-2.220496892929077,
-1.150205135345459,
-1.9014278650283813
],
[
2.5129165649414062,
0.8952786922454834,
2.1758856773376465
],
[
0.916513979434967,
-0.15266402065753937,
-0.2958960235118866
],
[
0.15630947053432465,
0.28558385372161865,
0.3284548223018646
],
[
-0.8364706635475159,
1.3846757411956787,
-0.24316814541816711
],
[
0.2710316479206085,
-0.26999184489250183,
-0.5677204728126526
],
[
0.40945038199424744,
-0.6400663256645203,
-0.5206283330917358
],
[
-1.9379488229751587,
0.28960296511650085,
0.7401605248451233
],
[
-0.24899597465991974,
-1.0484247207641602,
0.23340989649295807
],
[
3.138918876647949,
-0.2844045162200928,
0.06359139084815979
],
[
1.4373949766159058,
-0.1182970330119133,
1.1244882345199585
],
[
-0.5722956657409668,
0.11964152008295059,
-0.35145097970962524
],
[
-0.20066770911216736,
0.3431451916694641,
0.5493735671043396
],
[
0.12479689717292786,
-0.23296202719211578,
-0.0037758599501103163
],
[
0.3775096833705902,
-0.24824212491512299,
-0.21124586462974548
],
[
-3.5180699825286865,
0.4191621243953705,
-1.0895992517471313
],
[
-1.9510856866836548,
0.471164733171463,
0.593899130821228
]
] | null |
[
[
27.014646530151367,
-2.027492046356201,
-1.2678320407867432
],
[
-2.027492046356201,
-16.791545867919922,
0.029472999274730682
],
[
-1.2678320407867432,
0.029472999274730682,
0.24266000092029572
]
] | true | null | null | -106.338921 | null | 1.567053 | 3.706716 |
{"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
| 2024-08-16T14:51:59 |
9559515477228095639233553838888948516036693043060448328480932743730232624237131851361455694961210657439781309258919752537469865236543474863479028542947513
|
PO_9559515477228095639233553
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_2_7"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
7701947033340999024944320395782195851689553250296873069728102857272745837045598264252938997488373917938504772865897802102500914440699096851511865286418780
|
CO_7701947033340999024944320
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.3057129979133606,
0.3383469879627228,
0.2892799973487854
],
[
0.24885199964046478,
0.25540900230407715,
2.8803069591522217
],
[
0.2491620033979416,
2.864902973175049,
0.2850460112094879
],
[
0.2421720027923584,
2.9036450386047363,
2.8448801040649414
],
[
2.8698880672454834,
0.31444400548934937,
0.25281500816345215
],
[
2.843503952026367,
0.1938450038433075,
2.861272096633911
],
[
2.8478400707244873,
2.8445188999176025,
0.23103000223636627
],
[
2.8832929134368896,
2.8444130420684814,
2.8271729946136475
],
[
1.5536290407180786,
1.580867052078247,
1.610245943069458
],
[
1.527649998664856,
1.5520060062408447,
4.124969959259033
],
[
1.5425740480422974,
4.186834812164307,
1.5287859439849854
],
[
1.492614984512329,
4.135276794433594,
4.151822090148926
],
[
4.146953105926514,
1.5283039808273315,
1.5610500574111938
],
[
4.158249855041504,
1.5463320016860962,
4.129758834838867
],
[
4.099821090698242,
4.141448974609375,
1.4845819473266602
],
[
4.109724044799805,
4.132468223571777,
4.145707130432129
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3074517267753232987229221801633151629707955409914691969071465745263370367453422757363661614695550958843080093078026031644047057786153398705755824594704534
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.229863166809082,
-1.4267874956130981,
-0.8846030831336975
],
[
-0.8236914873123169,
-0.8731307983398438,
-0.700843870639801
],
[
-0.4140150845050812,
-0.4466049373149872,
-0.7136614918708801
],
[
-0.7554576396942139,
-0.3450416028499603,
-0.3603418469429016
],
[
-0.8158043026924133,
-0.8495530486106873,
-0.8051229119300842
],
[
-0.013475069776177406,
0.4279003441333771,
0.07595908641815186
],
[
-0.5930384993553162,
-0.4137168526649475,
-0.27183058857917786
],
[
-0.6818128824234009,
0.44513341784477234,
0.4630722105503082
],
[
0.2430877685546875,
-0.12356644868850708,
-0.28089845180511475
],
[
0.5474552512168884,
0.5741922855377197,
0.2539989650249481
],
[
0.3091129958629608,
-0.09373520314693451,
0.05645487830042839
],
[
0.9991185665130615,
0.5930454134941101,
0.8326267600059509
],
[
0.4488668739795685,
0.3525296449661255,
0.3292374014854431
],
[
0.3812978267669678,
0.2188972681760788,
0.43503984808921814
],
[
1.2667765617370605,
1.0488758087158203,
0.5328383445739746
],
[
1.1351077556610107,
0.9115698337554932,
1.0385156869888306
]
] | null |
[
[
77.14098358154297,
0.6301940083503723,
0.6788970232009888
],
[
0.6301940083503723,
77.3913803100586,
0.6286060214042664
],
[
0.6788970232009888,
0.6286060214042664,
77.62200164794922
]
] | true | null | null | -48.66851 | null | 1.041349 | 2.081059 |
{"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
| 2024-08-16T15:13:00 |
2677719688357036195712659894648671966898642061974362279863504639955412312851873118298395885291796855451993737298107281023929353910039111994164634834401945
|
PO_2677719688357036195712659
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_9_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
6648398172658240622862486755417613651728287371475510272461585233412695768929841475198261150645088417686347774950400416263710523717717625767760200285631022
|
CO_6648398172658240622862486
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.060187000781297684,
0.039322998374700546,
9.306570053100586
],
[
0.14903399348258972,
-0.010445999912917614,
34.07364273071289
],
[
1.318632960319519,
2.22519588470459,
9.281643867492676
],
[
3.595618963241577,
-1.7303719520568848,
34.04244613647461
],
[
1.3835099935531616,
-2.1180009841918945,
9.2987642288208
],
[
1.3462690114974976,
-2.09608793258667,
34.0030632019043
],
[
2.6043949127197266,
0.10389299690723419,
9.286863327026367
],
[
2.5366549491882324,
-0.0031030001118779182,
34.052894592285156
],
[
1.3378130197525024,
-0.7151749730110168,
7.257526874542236
],
[
1.2912249565124512,
-0.767117977142334,
32.00830841064453
],
[
2.554342031478882,
1.4520790576934814,
7.257236957550049
],
[
2.608304023742676,
1.535323977470398,
31.9862003326416
],
[
2.639033079147339,
-2.8845930099487305,
7.185061931610107
],
[
2.646250009536743,
-2.8471059799194336,
31.92180824279785
],
[
3.8759191036224365,
-0.6669530272483826,
7.171657085418701
],
[
3.7768468856811523,
-0.6347669959068298,
32.000518798828125
],
[
1.3821959495544434,
0.7642850279808044,
11.29944133758545
],
[
1.3886369466781616,
0.7466800212860107,
36.16533660888672
],
[
2.5182900428771973,
2.9146571159362793,
11.422481536865234
],
[
2.6029438972473145,
2.8558130264282227,
36.18034362792969
],
[
2.580024003982544,
-1.445032000541687,
11.357763290405273
],
[
2.54669189453125,
-1.3256969451904297,
36.156349182128906
],
[
3.796428918838501,
0.7254250049591064,
11.377306938171387
],
[
3.825162887573242,
0.8209220170974731,
36.131900787353516
],
[
0.052340999245643616,
0.08999799937009811,
15.531830787658691
],
[
0.12436600029468536,
0.11128599941730499,
40.21299362182617
],
[
1.368859052658081,
2.2156999111175537,
15.566701889038086
],
[
1.3781839609146118,
2.2295548915863037,
40.25431442260742
],
[
1.3707040548324585,
-2.0884039402008057,
15.516657829284668
],
[
1.3523600101470947,
-2.1235361099243164,
40.26681900024414
],
[
2.535978078842163,
0.03546399995684624,
15.580872535705566
],
[
2.5874319076538086,
0.08395499736070633,
40.26023864746094
],
[
1.3763680458068848,
-0.6457359790802002,
13.435741424560547
],
[
1.3182569742202759,
-0.7072370052337646,
38.159000396728516
],
[
2.545861005783081,
1.5127129554748535,
13.490357398986816
],
[
2.596985101699829,
1.4421449899673462,
38.25712585449219
],
[
2.5591039657592773,
-2.872136116027832,
13.467239379882812
],
[
2.6300148963928223,
-2.8658740520477295,
38.26728439331055
],
[
3.894171953201294,
-0.7080770134925842,
13.42313289642334
],
[
3.7632439136505127,
-0.7536420226097107,
38.175838470458984
],
[
1.3187839984893799,
0.8398100137710571,
17.56073570251465
],
[
1.3961910009384155,
0.7616429924964905,
42.30014419555664
],
[
2.496654987335205,
2.9212169647216797,
17.692611694335938
],
[
2.6318929195404053,
2.9158990383148193,
42.39154815673828
],
[
2.618891954421997,
-1.3998090028762817,
17.61341094970703
],
[
2.5834550857543945,
-1.3958560228347778,
42.40375518798828
],
[
3.87738299369812,
0.7627429962158203,
17.619901657104492
],
[
3.7543530464172363,
0.8766229748725891,
42.34661102294922
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10768139537183369102184470065792046758445247659019912050931395166203758979511432576003492679647762657842260583963482092232914806302224106875369719691684824
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.289590358734131,
-0.3194817304611206,
-0.08146612346172333
],
[
3.501814365386963,
1.8592045307159424,
0.22524766623973846
],
[
0.3633413016796112,
-4.305257320404053,
-0.3061714768409729
],
[
1.1573046445846558,
-6.587105751037598,
0.3700695037841797
],
[
-0.36406663060188293,
5.240171432495117,
0.12573009729385376
],
[
-0.2104046642780304,
1.8054380416870117,
0.7220505475997925
],
[
-5.850189685821533,
-0.8573691248893738,
-0.10074211657047272
],
[
-3.8376736640930176,
2.882317066192627,
0.07856529951095581
],
[
5.548744201660156,
-0.6362504363059998,
-0.39312857389450073
],
[
5.886066436767578,
2.9770851135253906,
-0.8359532952308655
],
[
0.6218937635421753,
-3.7178876399993896,
-1.0729289054870605
],
[
-1.844722032546997,
-6.3391194343566895,
-1.2034765481948853
],
[
-0.5789200067520142,
5.145565986633301,
-0.8940534591674805
],
[
-0.04853846877813339,
3.4839773178100586,
-0.7605385780334473
],
[
-5.7628984451293945,
-0.48794734477996826,
-1.443132996559143
],
[
-4.323755264282227,
0.15740981698036194,
-1.6389530897140503
],
[
3.656163215637207,
-1.0168774127960205,
0.09603731334209442
],
[
2.943314790725708,
0.7360259890556335,
-0.5966580510139465
],
[
1.7825407981872559,
-4.158632278442383,
-1.2809048891067505
],
[
-1.1839083433151245,
-2.3986968994140625,
-1.3271902799606323
],
[
-1.1110724210739136,
4.165507793426514,
0.7129929661750793
],
[
1.261426329612732,
2.46850848197937,
0.06439319998025894
],
[
-4.43224573135376,
0.7219766974449158,
0.720300555229187
],
[
-3.3971781730651855,
-1.4906281232833862,
0.304469496011734
],
[
5.230062484741211,
-0.9886540770530701,
0.1023644432425499
],
[
4.58427619934082,
-1.7881921529769897,
1.3766586780548096
],
[
0.1567511111497879,
-3.7896926403045654,
-0.5697525143623352
],
[
-0.1656884402036667,
-3.2492384910583496,
0.7922469973564148
],
[
-0.8365753889083862,
4.162879943847656,
0.27771779894828796
],
[
0.28073403239250183,
5.7403564453125,
0.2752682566642761
],
[
-3.983954429626465,
0.4704245328903198,
-0.2825373113155365
],
[
-4.474071025848389,
-1.3028910160064697,
0.1711203008890152
],
[
5.610821723937988,
-0.6111589074134827,
0.32291486859321594
],
[
4.756142616271973,
-0.15295645594596863,
0.9893688559532166
],
[
0.9752957820892334,
-5.3104023933410645,
-0.4722769558429718
],
[
0.10535282641649246,
-3.920353651046753,
-0.8595175743103027
],
[
0.16577555239200592,
5.398482322692871,
-0.01563969999551773
],
[
-1.0339922904968262,
3.986630439758301,
-0.8086891174316406
],
[
-7.127546310424805,
0.9930450320243835,
0.3789859712123871
],
[
-3.818671941757202,
1.3441303968429565,
-0.43860846757888794
],
[
5.822719097137451,
-2.6892173290252686,
0.6887826323509216
],
[
2.4769296646118164,
0.23978771269321442,
0.46937650442123413
],
[
2.5726828575134277,
-3.7012598514556885,
0.8115944266319275
],
[
-1.4021430015563965,
-1.8937746286392212,
0.570255696773529
],
[
-2.435908794403076,
5.448529243469238,
1.2058292627334595
],
[
1.1680887937545776,
4.2178521156311035,
0.7030798196792603
],
[
-6.313976764678955,
0.8391748666763306,
1.4616221189498901
],
[
-2.3820204734802246,
-2.77756667137146,
1.3611392974853516
]
] | null |
[
[
213.6234588623047,
0.6500250101089478,
-0.6176720261573792
],
[
0.6500260233879089,
245.64093017578125,
-4.0465521812438965
],
[
-0.6176720261573792,
-4.0465521812438965,
81.15032196044922
]
] | true | null | null | -141.747314 | null | 4.699643 | 7.206364 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:20:51 |
12474763953005129162573116936028825820255562198711524710653475270719114144520066539279427032840149464449134787873093487060198859322063519425437619937927301
|
PO_1247476395300512916257311
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_7_16"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
5969783140156269849754303374709177715226768639025338181140798915831798818437425988461829419611679391335457068084007204145996999454211957291696840351666871
|
CO_5969783140156269849754303
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
7.637864112854004,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.09185700118541718,
7.6014180183410645,
0.009755999781191349
],
[
0.24379700422286987,
7.48757791519165,
2.7819509506225586
],
[
0.08180200308561325,
3.1445560455322266,
0.07838200032711029
],
[
0.12608100473880768,
3.093714952468872,
2.855820894241333
],
[
2.9757919311523438,
7.6131181716918945,
0.01080199982970953
],
[
3.0423378944396973,
0.16330799460411072,
2.7047119140625
],
[
2.964646100997925,
3.0716569423675537,
0.025474999099969864
],
[
2.806658983230591,
2.8758060932159424,
2.8586740493774414
],
[
1.4548230171203613,
1.462807059288025,
1.3960479497909546
],
[
1.4338860511779785,
1.21464204788208,
4.187478065490723
],
[
1.514335036277771,
4.454576015472412,
1.4973180294036865
],
[
1.63645601272583,
4.601263999938965,
4.1835808753967285
],
[
4.400664806365967,
1.439932942390442,
1.3558319807052612
],
[
4.413181781768799,
1.4852700233459473,
4.175908088684082
],
[
4.445001125335693,
4.551318168640137,
1.39547598361969
],
[
4.271492004394531,
4.763844013214111,
4.259481906890869
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9679128500908640397201678984268663150537070278544345889536612721954851399167851145074253447751707383868925778516534506304395597592260897818849613490295220
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.671748161315918,
-2.803107738494873,
0.4495396316051483
],
[
-0.22003065049648285,
-1.501336932182312,
-0.41489726305007935
],
[
1.8751800060272217,
-0.9948554635047913,
-1.4340740442276
],
[
0.5927172899246216,
-0.19489234685897827,
0.5290804505348206
],
[
-0.32657521963119507,
-0.8018689751625061,
0.11905083805322647
],
[
-0.5274656414985657,
-1.3027621507644653,
0.32897356152534485
],
[
-0.5413171648979187,
-0.391772598028183,
0.04692889004945755
],
[
0.6004063487052917,
0.38226547837257385,
0.008377520367503166
],
[
0.6131858825683594,
0.18467223644256592,
-0.3089028298854828
],
[
1.289003849029541,
1.6779236793518066,
-0.017905110493302345
],
[
0.8737989068031311,
0.9725660085678101,
-0.15427826344966888
],
[
-0.26847636699676514,
0.6736127734184265,
0.03128745034337044
],
[
-1.0741682052612305,
0.9257329702377319,
0.5338486433029175
],
[
-1.4376165866851807,
0.1802407056093216,
-0.22672024369239807
],
[
-1.8927884101867676,
2.2261033058166504,
0.9409300684928894
],
[
-0.22217248380184174,
0.7626754641532898,
-0.43312469124794006
]
] | null |
[
[
5.451622009277344,
-0.5824499726295471,
-0.445497989654541
],
[
-0.5824499726295471,
4.694699764251709,
-1.1072850227355957
],
[
-0.445497989654541,
-1.1072850227355957,
1.5115129947662354
]
] | true | null | null | -54.015659 | null | 1.46218 | 3.069777 |
{"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
| 2024-08-16T14:49:27 |
7145047106398673981279936060821058135556951439599980316813350406277067214751948239341585088931636727849138500097418672269519589295363238721267359485849500
|
PO_7145047106398673981279936
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_2_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
10748856303760646488307875098357748436763508947630044004976824503714535175274287434597882355357133671553810879678882871257690055105860990636229960112360780
|
CO_1074885630376064648830787
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
5.285077095031738,
0,
0
],
[
2.4754459857940674,
4.476384162902832,
0
],
[
-1.386262059211731,
-2.156049966812134,
15.98244571685791
]
] |
[
[
3.6100070476531982,
2.0355310440063477,
3.926887035369873
],
[
2.2433109283447266,
0.2570520043373108,
12.113207817077637
],
[
6.144810199737549,
2.053647994995117,
4.177140235900879
],
[
6.273964881896973,
2.384005069732666,
12.021533012390137
],
[
2.483886957168579,
1.3644989728927612,
2.041836977005005
],
[
-0.17075900733470917,
-0.18323099613189697,
11.76362419128418
],
[
4.85961389541626,
-0.21779100596904755,
3.9966659545898438
],
[
3.8304519653320312,
2.129132032394409,
12.099287033081055
],
[
4.54459810256958,
2.7552170753479004,
6.063516139984131
],
[
0.9887369871139526,
0.7568010091781616,
13.885357856750488
],
[
0.8221650123596191,
0.517641007900238,
5.879334926605225
],
[
2.562782049179077,
-1.6496020555496216,
14.099299430847168
],
[
2.3834190368652344,
2.747407913208008,
5.921049118041992
],
[
3.930483102798462,
0.43670400977134705,
13.898558616638184
],
[
3.474020004272461,
0.3378170132637024,
5.87398099899292
],
[
-0.0312579981982708,
-1.6745920181274414,
14.039491653442383
],
[
5.114546775817871,
0.06058700010180473,
0.09719499945640564
],
[
1.196513056755066,
-1.0160919427871704,
7.932999134063721
],
[
2.4061920642852783,
-0.09637600183486938,
15.915143966674805
],
[
4.801076889038086,
1.1523629426956177,
8.10429859161377
],
[
3.867619037628174,
2.0371599197387695,
15.871065139770508
],
[
3.4870989322662354,
-1.0326000452041626,
7.935748100280762
],
[
-0.15406900644302368,
-0.09420700371265411,
15.866350173950195
],
[
2.163923978805542,
1.601222038269043,
7.901881217956543
],
[
5.231934070587158,
1.5087100267410278,
2.0079550743103027
],
[
1.1202800273895264,
0.9418209791183472,
9.959478378295898
],
[
2.0461509227752686,
-0.22617599368095398,
3.9934539794921875
],
[
2.4189469814300537,
2.8637630939483643,
10.155022621154785
],
[
6.254745960235596,
3.6074728965759277,
2.106597900390625
],
[
3.641292095184326,
0.5168039798736572,
10.019906997680664
],
[
3.691693067550659,
3.4356069564819336,
1.9216020107269287
],
[
4.831919193267822,
3.030456066131592,
10.112141609191895
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7662326144576114763215277530336667156712889124444270605610343024146297840217919811803262872897209998387002249106255218672602402285214149134032641283200121
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.09847313165664673,
-0.6150743365287781,
0.4967661499977112
],
[
1.0240789651870728,
-1.1161402463912964,
-1.1076308488845825
],
[
0.0801866203546524,
0.6460794806480408,
-0.8345608115196228
],
[
-0.37344083189964294,
-0.29950809478759766,
0.1837645322084427
],
[
-0.71135014295578,
-0.7180879712104797,
-0.8590681552886963
],
[
0.3200123608112335,
1.8923038244247437,
2.083848476409912
],
[
0.29546889662742615,
0.2510543465614319,
-0.3155927062034607
],
[
-0.3733822703361511,
0.0978255420923233,
-0.23465706408023834
],
[
3.0374765396118164,
-1.0817291736602783,
-1.3433091640472412
],
[
0.3394022285938263,
-0.21856847405433655,
1.2530922889709473
],
[
0.1057993695139885,
0.4221896529197693,
1.8820217847824097
],
[
-0.06070683151483536,
0.7936911582946777,
-1.500290870666504
],
[
-2.528751850128174,
0.1137429028749466,
-0.22895337641239166
],
[
-1.0841526985168457,
0.2846740484237671,
-0.11396302282810211
],
[
0.05741045996546745,
0.5398573279380798,
0.7201367020606995
],
[
0.025594079867005348,
-0.2412858009338379,
-0.36714720726013184
],
[
1.2909694910049438,
-1.2743862867355347,
0.232376828789711
],
[
-1.7226777076721191,
1.585873007774353,
1.9105284214019775
],
[
-0.24250410497188568,
0.7214859127998352,
-0.014813289977610111
],
[
0.31969454884529114,
0.152090921998024,
-0.9220803380012512
],
[
-1.630604863166809,
-0.16416431963443756,
1.2966282367706299
],
[
1.224905014038086,
0.46096134185791016,
0.37476837635040283
],
[
0.4651808738708496,
0.09626047313213348,
1.180816888809204
],
[
0.3458470404148102,
-1.7429335117340088,
0.4141702651977539
],
[
-0.5529400110244751,
-1.0422743558883667,
0.07381953299045563
],
[
-0.7221186757087708,
-1.0894215106964111,
0.0034605099353939295
],
[
1.1032702922821045,
0.3848944306373596,
-0.3430735170841217
],
[
0.17845816910266876,
-0.4553784728050232,
-2.3666489124298096
],
[
0.15550218522548676,
0.29586607217788696,
-0.853266716003418
],
[
-0.06355635821819305,
0.720539927482605,
0.03310751914978027
],
[
-0.3453923463821411,
1.123063325881958,
-0.40577229857444763
],
[
0.14192840456962585,
-0.5294796228408813,
-0.3293331563472748
]
] | null |
[
[
14.267449378967285,
6.194169998168945,
0.7116940021514893
],
[
6.194169998168945,
8.510876655578613,
1.5402679443359375
],
[
0.7116950154304504,
1.5402679443359375,
35.02664566040039
]
] | true | null | null | -114.253319 | null | 1.425016 | 3.492976 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:40:44 |
9015344719750621973882381976073799545586894353502484670068019972368282188683197811959981760498139985690652040974536841075988522278531776646440656836460325
|
PO_9015344719750621973882381
|
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
|
MD_1001864881812158934307091
| null |
[
"Cu_iter1_1_mp-989695_elastic_B222_dist03_8_1400_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
5724920693450736762695538423435027849378569858096673637675660813315801979039759391734421437031028935437564438171959655104597997998441908589765007937973976
|
CO_5724920693450736762695538
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.28714999556541443,
0.3107739984989166,
0.30467599630355835
],
[
0.28367799520492554,
0.31046101450920105,
3.6064400672912598
],
[
0.290242999792099,
3.6212239265441895,
0.2694149911403656
],
[
0.2626369893550873,
3.645569086074829,
3.655742883682251
],
[
3.650947093963623,
0.294869989156723,
0.295991986989975
],
[
3.640918016433716,
0.2552419900894165,
3.612360954284668
],
[
3.6512420177459717,
3.6430320739746094,
0.24469499289989471
],
[
3.5968189239501953,
3.6358940601348877,
3.625067949295044
],
[
0.24459399282932281,
1.8716390132904053,
1.91007399559021
],
[
0.2815319895744324,
1.918681025505066,
5.202307224273682
],
[
0.2703140079975128,
5.259430885314941,
1.9202359914779663
],
[
0.3150140047073364,
5.254365921020508,
5.222567081451416
],
[
3.626539945602417,
1.9126379489898682,
1.8624320030212402
],
[
3.660330057144165,
1.9073009490966797,
5.304417133331299
],
[
3.635823965072632,
5.264324188232422,
1.9022389650344849
],
[
3.598752021789551,
5.253116130828857,
5.220163822174072
],
[
1.907696008682251,
0.21567599475383759,
1.8766599893569946
],
[
1.9075119495391846,
0.3049600124359131,
5.244256973266602
],
[
1.8618830442428589,
3.6369121074676514,
1.8947110176086426
],
[
1.9153649806976318,
3.6432180404663086,
5.332042217254639
],
[
5.209324836730957,
0.29548799991607666,
1.900199055671692
],
[
5.217513084411621,
0.3012230098247528,
5.214347839355469
],
[
5.331090927124023,
3.612394094467163,
1.902711033821106
],
[
5.2236008644104,
3.6617889404296875,
5.212376117706299
],
[
1.8847190141677856,
1.9061089754104614,
0.19976800680160522
],
[
1.9037710428237915,
1.8911540508270264,
3.5952489376068115
],
[
1.909801959991455,
5.231509208679199,
0.3033730089664459
],
[
1.9052109718322754,
5.320555210113525,
3.6362409591674805
],
[
5.2576189041137695,
1.933966040611267,
0.2940559983253479
],
[
5.282625198364258,
1.9349000453948975,
3.6166141033172607
],
[
5.249489784240723,
5.234622955322266,
0.28964099287986755
],
[
5.2333760261535645,
5.239945888519287,
3.6042330265045166
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5604849314956011866511066511054848334477118813856146828386114850963487502835787690523274779291216393935514124091170338433820199441066198152018086367156368
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.5454334616661072,
-0.7257857918739319,
-0.9787973761558533
],
[
-0.3870009779930115,
-0.583417534828186,
-0.8625015020370483
],
[
-0.5092587471008301,
-0.924286961555481,
-0.1647728830575943
],
[
1.2847156524658203,
-1.0146201848983765,
-1.2745800018310547
],
[
-1.5476343631744385,
-0.5082969069480896,
-0.5931110978126526
],
[
-1.2391107082366943,
1.342368483543396,
-0.9718629717826843
],
[
-1.097121238708496,
-0.9929657578468323,
1.2413774728775024
],
[
-1.0824822187423706,
-1.3480165004730225,
-1.313414454460144
],
[
1.3724110126495361,
1.3790076971054077,
0.7945576906204224
],
[
-0.29079169034957886,
0.965287446975708,
0.649982213973999
],
[
-0.07843907177448273,
0.13009555637836456,
0.8507617115974426
],
[
-0.8419551253318787,
0.6054081916809082,
0.7410876154899597
],
[
-1.461498737335205,
1.4005509614944458,
1.509684681892395
],
[
-1.4575062990188599,
1.0911540985107422,
-1.4907948970794678
],
[
-0.9855424761772156,
-1.137587547302246,
0.8849586844444275
],
[
-0.7385275959968567,
0.3799663782119751,
0.6528033018112183
],
[
1.1715601682662964,
1.6630115509033203,
1.1056292057037354
],
[
1.1579866409301758,
-0.23244014382362366,
0.19970260560512543
],
[
1.4527558088302612,
-1.3396260738372803,
1.2513542175292969
],
[
0.9807046055793762,
-1.2003098726272583,
-2.096811532974243
],
[
0.6775156259536743,
-0.21545548737049103,
1.2174687385559082
],
[
1.0088473558425903,
-0.6019332408905029,
0.6896026134490967
],
[
-1.5559144020080566,
-0.7139154076576233,
1.0922272205352783
],
[
0.46445757150650024,
-1.3294942378997803,
0.5421761274337769
],
[
1.203378677368164,
0.880432665348053,
1.884857177734375
],
[
1.4315851926803589,
1.3358360528945923,
-0.7453711032867432
],
[
0.9776144027709961,
0.6631948351860046,
-0.4483979046344757
],
[
0.9085177183151245,
-1.4658416509628296,
-1.258895754814148
],
[
0.37910494208335876,
0.8222804665565491,
-0.6115193367004395
],
[
-1.3659862279891968,
0.778675377368927,
-1.0120110511779785
],
[
0.3686424493789673,
0.5734256505966187,
-0.580955982208252
],
[
0.34383440017700195,
0.32630398869514465,
-0.9037279486656189
]
] | null |
[
[
154.48638916015625,
0.045552998781204224,
0.12277500331401825
],
[
0.045552998781204224,
154.9163055419922,
0.7567510008811951
],
[
0.12277500331401825,
0.7567510008811951,
154.9535675048828
]
] | true | null | null | -98.224434 | null | 1.692567 | 2.607517 |
{"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
| 2024-08-16T15:39:45 |
9754863066992465130878457088667128618210193077361799190230058576395900247725683751136013118739530147495909538580668418567693924211288580419171334570370109
|
PO_9754863066992465130878457
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_5_11"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
2852215174207787432683485631800110384822728003972526959410430140061260550125086537773161504269480082088599706134480395509978381783357901942143076617856969
|
CO_2852215174207787432683485
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
2.3274409770965576,
-4.4299421310424805,
0
],
[
2.3274409770965576,
4.4299421310424805,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
0.21560800075531006,
0.09521900117397308,
4.210404872894287
],
[
0.22975200414657593,
0.022967999801039696,
12.566328048706055
],
[
1.3143539428710938,
2.320138931274414,
4.2865729331970215
],
[
1.3376699686050415,
2.2791879177093506,
12.574854850769043
],
[
1.3358670473098755,
-2.1766068935394287,
4.180727958679199
],
[
1.3586139678955078,
-2.129707098007202,
12.510306358337402
],
[
2.5107500553131104,
0.05831199884414673,
4.214110851287842
],
[
2.46501088142395,
0.017782000824809074,
12.587282180786133
],
[
1.4579819440841675,
-0.6999850273132324,
6.29640007019043
],
[
1.40392005443573,
-0.7953730225563049,
14.662431716918945
],
[
2.6176140308380127,
1.4587260484695435,
6.307283878326416
],
[
2.602109909057617,
1.5009520053863525,
14.653813362121582
],
[
2.63246488571167,
-2.933042049407959,
6.305410861968994
],
[
2.6108570098876953,
-2.888593912124634,
14.64238452911377
],
[
3.799938917160034,
-0.7371519804000854,
6.296992778778076
],
[
3.676616907119751,
-0.6439880132675171,
14.693788528442383
],
[
0.22046199440956116,
0.015057999640703201,
16.6472110748291
],
[
0.18494699895381927,
0.00990500021725893,
8.422842979431152
],
[
1.317365050315857,
2.1932740211486816,
0.08616200089454651
],
[
1.3716130256652832,
2.197788953781128,
8.41864013671875
],
[
1.3169349431991577,
-2.1854419708251953,
0.06439399719238281
],
[
1.3489830493927002,
-2.075495958328247,
8.376961708068848
],
[
2.508012056350708,
-0.018022999167442322,
0.07014700025320053
],
[
2.494843006134033,
0.11007700115442276,
8.35222339630127
],
[
1.4002289772033691,
0.8284459710121155,
2.118894100189209
],
[
1.4693189859390259,
0.8617799878120422,
10.419707298278809
],
[
2.6168150901794434,
3.030195951461792,
2.1485350131988525
],
[
2.5996949672698975,
3.0281429290771484,
10.458013534545898
],
[
2.6150059700012207,
-1.3998130559921265,
2.156280040740967
],
[
2.571276903152466,
-1.3549280166625977,
10.476373672485352
],
[
3.7409229278564453,
0.8015729784965515,
2.1483728885650635
],
[
3.7570009231567383,
0.8209130167961121,
10.456068992614746
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10065543232037145189506353313948660764427802365448346818860490800069161144075919519554632902024124428529981332258240291304352124095947198597526069496107413
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.23055124282836914,
-0.26070767641067505,
0.09761212766170502
],
[
-1.1172908544540405,
0.40959227085113525,
-0.05186416953802109
],
[
0.6360141038894653,
-0.20175234973430634,
-0.4767698347568512
],
[
0.43317803740501404,
-0.06680145114660263,
-0.11376207321882248
],
[
-0.09899736940860748,
0.14789943397045135,
0.3870898187160492
],
[
-0.17904523015022278,
-0.8408371210098267,
0.2991463243961334
],
[
0.2715719938278198,
0.12784913182258606,
-0.02008380927145481
],
[
1.2407171726226807,
0.6103229522705078,
-0.1889757215976715
],
[
-0.09881795942783356,
-0.48498621582984924,
-0.1619000881910324
],
[
-0.590657651424408,
0.4604124426841736,
-0.19159035384655
],
[
0.23386475443840027,
0.24713201820850372,
-0.1690577268600464
],
[
-0.4372653663158417,
-0.11360538005828857,
-0.08892975747585297
],
[
-0.5370701551437378,
-0.18200767040252686,
0.2760983109474182
],
[
-0.15195468068122864,
-0.5967568755149841,
-0.09540010243654251
],
[
-0.1994902342557907,
-0.023258889093995094,
0.2957213521003723
],
[
0.7622585892677307,
-0.6351844072341919,
-0.4599917531013489
],
[
-0.5694576501846313,
0.10207624733448029,
0.7130123376846313
],
[
-0.3999139368534088,
0.434326171875,
-0.30770546197891235
],
[
0.3457023501396179,
0.37615644931793213,
-0.21804431080818176
],
[
-0.4852019250392914,
0.8060795068740845,
-0.30852314829826355
],
[
0.2130110114812851,
-0.34020984172821045,
0.06247134134173393
],
[
0.6018625497817993,
-0.7003315687179565,
-0.11528964340686798
],
[
0.47194820642471313,
0.2674812376499176,
0.11454182118177414
],
[
0.8305636048316956,
-0.5605694651603699,
0.08993013948202133
],
[
0.16155357658863068,
0.026747940108180046,
0.18947826325893402
],
[
-0.7415334582328796,
-0.11440654844045639,
0.7151861786842346
],
[
-0.3384645879268646,
0.24759410321712494,
-0.15956632792949677
],
[
-0.4311179220676422,
0.40469101071357727,
0.22039559483528137
],
[
-0.22635529935359955,
0.14276151359081268,
-0.023567600175738335
],
[
0.349323570728302,
0.0016068799886852503,
-0.1677323579788208
],
[
-0.0833720862865448,
0.12533153593540192,
-0.3623501658439636
],
[
0.3671864867210388,
0.17951150238513947,
0.21487505733966827
]
] | null |
[
[
77.2645263671875,
-0.19194500148296356,
0.1831810027360916
],
[
-0.19194500148296356,
35.29088592529297,
-0.04299699887633324
],
[
0.1831810027360916,
-0.04299699887633324,
26.980060577392578
]
] | true | null | null | -114.990692 | null | 0.643789 | 1.395559 |
{"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
| 2024-08-16T14:51:39 |
10001123955829597694898208475081760952250628132608679185690003795486012776071229092949440478576146892611968981188078623927006947083615226337676915453983663
|
PO_1000112395582959769489820
|
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
MD_9528764851809222476042710
| null |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_1_15"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2772064290590541600967877112519738765867835122314367631978278310607957931016373606952980289389437959255724323590231897178384415490147419978967048268498902
|
CO_2772064290590541600967877
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
0
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.293287992477417,
0.3142409920692444,
0.3096489906311035
],
[
0.2928740084171295,
0.31871798634529114,
3.599869966506958
],
[
0.3008109927177429,
3.616497039794922,
0.27734100818634033
],
[
0.276977002620697,
3.639904022216797,
3.6485249996185303
],
[
3.6424100399017334,
0.30530598759651184,
0.3046869933605194
],
[
3.6338651180267334,
0.26861900091171265,
3.6086339950561523
],
[
3.6473228931427,
3.636552095413208,
0.2600649893283844
],
[
3.592639923095703,
3.6303300857543945,
3.6197850704193115
],
[
0.2598469853401184,
1.877200961112976,
1.9154959917068481
],
[
0.2914870083332062,
1.9258979558944702,
5.194528102874756
],
[
0.27964600920677185,
5.249505996704102,
1.9247130155563354
],
[
0.3199020028114319,
5.247646808624268,
5.2190070152282715
],
[
3.620008945465088,
1.9185999631881714,
1.8682810068130493
],
[
3.6518659591674805,
1.9131009578704834,
5.29026985168457
],
[
3.631186008453369,
5.249567985534668,
1.9071470499038696
],
[
3.595582962036133,
5.245335102081299,
5.209084987640381
],
[
1.9140759706497192,
0.23452100157737732,
1.8855060338974
],
[
1.9157919883728027,
0.3158220052719116,
5.232779026031494
],
[
1.867784023284912,
3.631182909011841,
1.8997199535369873
],
[
1.9188319444656372,
3.6382389068603516,
5.313079833984375
],
[
5.2030720710754395,
0.30520099401474,
1.9068139791488647
],
[
5.212248802185059,
0.3036789894104004,
5.208705902099609
],
[
5.315011978149414,
3.6090760231018066,
1.9103779792785645
],
[
5.2141571044921875,
3.6531100273132324,
5.203557968139648
],
[
1.891827940940857,
1.9101430177688599,
0.21763500571250916
],
[
1.9098759889602661,
1.8962390422821045,
3.5924620628356934
],
[
1.913262963294983,
5.2206339836120605,
0.3103620111942291
],
[
1.910838007926941,
5.306742191314697,
3.6295690536499023
],
[
5.247232913970947,
1.9401849508285522,
0.30170199275016785
],
[
5.2675700187683105,
1.9400739669799805,
3.609934091567993
],
[
5.24232816696167,
5.230353832244873,
0.29584500193595886
],
[
5.223506927490234,
5.2307610511779785,
3.600174903869629
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1789633039536332962034092826101381158654163246659360426779447002304438978031724816619685582702595887135268998686875854187451793886702921131570252003943600
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.659924328327179,
-0.7995753288269043,
-1.086912751197815
],
[
-0.6185330748558044,
-0.8148491382598877,
-0.7112271785736084
],
[
-0.7889978289604187,
-0.8720153570175171,
-0.3391871452331543
],
[
0.8808780312538147,
-0.9382318258285522,
-1.1959806680679321
],
[
-1.3946774005889893,
-0.7668955326080322,
-0.8082816004753113
],
[
-1.1271394491195679,
0.9906778335571289,
-0.9504565000534058
],
[
-1.100879430770874,
-0.8975208401679993,
0.8051989078521729
],
[
-1.0683046579360962,
-1.3223495483398438,
-1.2878667116165161
],
[
0.9466159343719482,
1.366012454032898,
0.6908402442932129
],
[
-0.5405067801475525,
0.816353976726532,
0.8648484349250793
],
[
-0.29453879594802856,
0.377937912940979,
0.7708999514579773
],
[
-0.9520368576049805,
0.7578133344650269,
0.7958423495292664
],
[
-1.385919451713562,
1.349918007850647,
1.4986848831176758
],
[
-1.3323147296905518,
1.012276530265808,
-1.1308035850524902
],
[
-0.9563509821891785,
-0.7012911438941956,
0.8211619257926941
],
[
-0.6973603367805481,
0.5565603375434875,
0.9489755034446716
],
[
1.0848530530929565,
1.1602027416229248,
0.9554199576377869
],
[
0.9844034910202026,
-0.49779218435287476,
0.4748770296573639
],
[
1.4340358972549438,
-1.298398494720459,
1.220941185951233
],
[
0.9704586863517761,
-1.1639615297317505,
-1.63153874874115
],
[
0.8489310145378113,
-0.4578043818473816,
1.0937221050262451
],
[
1.12253999710083,
-0.6231396198272705,
0.8133734464645386
],
[
-1.13974130153656,
-0.6786831021308899,
0.9672098755836487
],
[
0.7150639295578003,
-1.1904784440994263,
0.7781422138214111
],
[
1.095178484916687,
0.8542343378067017,
1.4343057870864868
],
[
1.3885377645492554,
1.3427963256835938,
-0.7300208806991577
],
[
0.965479850769043,
0.9480106830596924,
-0.6229544878005981
],
[
0.8166802525520325,
-1.1088595390319824,
-1.1849077939987183
],
[
0.6436023116111755,
0.6882467865943909,
-0.8069707751274109
],
[
-0.9624930024147034,
0.6779634952545166,
-0.8956074118614197
],
[
0.5120006799697876,
0.6701231002807617,
-0.7086279392242432
],
[
0.6113234162330627,
0.5643383860588074,
-0.844576358795166
]
] | null |
[
[
153.42758178710938,
0.04997200146317482,
0.14837700128555298
],
[
0.04997200146317482,
153.83566284179688,
0.5856090188026428
],
[
0.14837700128555298,
0.5856090188026428,
153.89749145507812
]
] | true | null | null | -98.610977 | null | 1.621584 | 2.447265 |
{"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
| 2024-08-16T15:37:59 |
3003162648241312172658864274323639039535043263401458635670134198923863381714518358446504419078854756058182617998817371819952862331087602728117444417021464
|
PO_3003162648241312172658864
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_5_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
7463257661130704232217396573663688980992214766501957107836828623567658172898391849412769970850005945932257116778180064267468902189605779911648270751211721
|
CO_7463257661130704232217396
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
1.9772089719772339
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.25854700803756714,
0.3822309970855713,
0.33070701360702515
],
[
0.15852400660514832,
0.4427590072154999,
3.7196829319000244
],
[
0.23077499866485596,
3.656177043914795,
6.772086143493652
],
[
0.15449799597263336,
3.635190963745117,
3.671281099319458
],
[
3.6104979515075684,
0.36733800172805786,
0.2640269994735718
],
[
3.6740920543670654,
0.47643598914146423,
3.6875240802764893
],
[
3.680720090866089,
3.6241989135742188,
6.769822120666504
],
[
3.613663911819458,
3.6228139400482178,
3.6827778816223145
],
[
0.1105170026421547,
1.9180779457092285,
1.9179409742355347
],
[
0.2420559972524643,
1.8494889736175537,
5.3097991943359375
],
[
0.13836899399757385,
5.107166767120361,
1.7819169759750366
],
[
0.2650949954986572,
5.157577991485596,
5.235257148742676
],
[
3.639725923538208,
1.8711529970169067,
1.86393404006958
],
[
3.694611072540283,
1.8724989891052246,
5.3678178787231445
],
[
3.7392361164093018,
5.0575480461120605,
1.750646948814392
],
[
3.684199094772339,
5.136058807373047,
5.321969985961914
],
[
1.9066959619522095,
0.45066800713539124,
1.8860340118408203
],
[
1.866170048713684,
0.25954899191856384,
5.628559112548828
],
[
1.8265249729156494,
3.6027820110321045,
1.8892669677734375
],
[
1.8869479894638062,
3.6298410892486572,
5.354450225830078
],
[
5.374846935272217,
0.4011949896812439,
1.9064209461212158
],
[
5.301164150238037,
0.3217569887638092,
5.490743160247803
],
[
5.380199909210205,
3.6212940216064453,
1.861204981803894
],
[
5.299164772033691,
3.611146926879883,
5.2956390380859375
],
[
1.8830679655075073,
1.9642640352249146,
6.7516770362854
],
[
1.8543089628219604,
1.8738789558410645,
3.6362810134887695
],
[
1.9131560325622559,
5.288331031799316,
6.532761096954346
],
[
1.9187719821929932,
5.090021133422852,
3.5689830780029297
],
[
5.346793174743652,
1.9312939643859863,
6.81178092956543
],
[
5.343111038208008,
1.898231029510498,
3.705833911895752
],
[
5.338926792144775,
5.196187973022461,
6.6686811447143555
],
[
5.375983238220215,
5.093270778656006,
3.6104469299316406
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8917821704328977232703751615217183623482229931326813738086191622494048423578843983862540749563973819324105200863698469948415695007584031841558822706821936
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.3668601512908936,
1.0890756845474243,
4.190345764160156
],
[
2.8724234104156494,
-0.005537049844861031,
0.35137277841567993
],
[
2.791022777557373,
-3.046811103820801,
2.034431219100952
],
[
4.9205851554870605,
-4.086418151855469,
-1.586960792541504
],
[
-0.06944385170936584,
0.9709154963493347,
4.321314811706543
],
[
-1.1670820713043213,
1.8865550756454468,
0.35606491565704346
],
[
-1.7916275262832642,
-3.047084331512451,
2.568317174911499
],
[
-0.266569048166275,
-2.2118945121765137,
-1.7252326011657715
],
[
5.243109226226807,
3.2671847343444824,
1.212723970413208
],
[
2.526857852935791,
3.2359867095947266,
-1.4317024946212769
],
[
3.704303503036499,
-0.17414650321006775,
-0.22432966530323029
],
[
1.572692632675171,
-0.8600494861602783,
-4.478090286254883
],
[
-0.19766107201576233,
3.00119948387146,
1.2517915964126587
],
[
-2.1467089653015137,
2.415555000305176,
-2.5642380714416504
],
[
-1.5926159620285034,
-1.800492763519287,
0.5648449659347534
],
[
-0.8673760890960693,
-0.6800352334976196,
-4.797709941864014
],
[
0.07099013030529022,
2.1804349422454834,
1.9388982057571411
],
[
1.315561294555664,
1.4986414909362793,
-1.2630858421325684
],
[
1.466971755027771,
-1.0548280477523804,
-0.32407525181770325
],
[
1.4080188274383545,
-3.4955577850341797,
-4.25515079498291
],
[
-4.018886089324951,
1.2304407358169556,
2.258594274520874
],
[
-1.8525608777999878,
1.5298056602478027,
-0.2749424874782562
],
[
-4.441229343414307,
-3.4378488063812256,
0.9210928678512573
],
[
-1.855025053024292,
-3.2661845684051514,
-2.529151201248169
],
[
1.1473419666290283,
3.0115084648132324,
4.013184547424316
],
[
1.233130931854248,
1.7425545454025269,
0.4715171158313751
],
[
1.0815984010696411,
-1.6744006872177124,
0.9322824478149414
],
[
0.44499197602272034,
-1.9773595333099365,
-1.3526697158813477
],
[
-2.8559374809265137,
2.9643282890319824,
2.8034493923187256
],
[
-3.9970099925994873,
3.2793943881988525,
-1.090906023979187
],
[
-1.8863184452056885,
-1.5492686033248901,
-0.18721266090869904
],
[
-4.163118839263916,
-0.9416139721870422,
-2.103111982345581
]
] | null |
[
[
178.32098388671875,
-3.5640718936920166,
-0.42139700055122375
],
[
-3.5640718936920166,
260.853271484375,
45.73625946044922
],
[
-0.42139700055122375,
45.73625946044922,
180.98150634765625
]
] | true | null | null | -77.306473 | null | 3.940632 | 6.5901 |
{"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
| 2024-08-16T15:08:34 |
2916471652663998644403127790219956092905770043252245908432471975624644420355380844333103106091526388357811282576894449878501795026022694972162520721102720
|
PO_2916471652663998644403127
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_8_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
1063156481707725934137614086047085702453816657202314871230148513278296229321295075799949614518975263559212834331025364647341201373299919512208562728391256
|
CO_1063156481707725934137614
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu48
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
2.311945915222168,
-3.310823917388916,
0
],
[
2.311945915222168,
4.697990894317627,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.15342099964618683,
-0.10842300206422806,
9.280120849609375
],
[
0.21033799648284912,
-0.07965900003910065,
34.09074783325195
],
[
1.4342299699783325,
2.1321799755096436,
9.310157775878906
],
[
1.4080250263214111,
2.13029408454895,
34.070152282714844
],
[
3.511075973510742,
2.698309898376465,
9.340130805969238
],
[
3.4865400791168213,
2.6433401107788086,
34.06596755981445
],
[
2.4302170276641846,
0.1913529932498932,
9.352540969848633
],
[
2.417073965072632,
0.1903029978275299,
34.03520965576172
],
[
1.4393559694290161,
-0.8284040093421936,
7.178479194641113
],
[
1.446558952331543,
-0.7817980051040649,
31.910736083984375
],
[
2.749423027038574,
1.4061720371246338,
7.242485046386719
],
[
2.7229230403900146,
1.3600759506225586,
32.007850646972656
],
[
2.465559959411621,
-2.7629899978637695,
7.15448522567749
],
[
2.4544990062713623,
-2.7139809131622314,
31.898263931274414
],
[
1.4396140575408936,
2.772468090057373,
7.222723960876465
],
[
1.4533970355987549,
2.7882230281829834,
31.949996948242188
],
[
1.4617149829864502,
0.6310849785804749,
11.39332389831543
],
[
1.4852700233459473,
0.6719580292701721,
36.15176010131836
],
[
2.679892063140869,
2.872025966644287,
11.432825088500977
],
[
2.7409069538116455,
2.8569109439849854,
36.13616943359375
],
[
2.5073139667510986,
-1.2642890214920044,
11.363764762878418
],
[
2.4500999450683594,
-1.3125590085983276,
36.15071105957031
],
[
3.7192180156707764,
0.95592200756073,
11.368743896484375
],
[
3.7399630546569824,
0.8920090198516846,
36.13336181640625
],
[
0.15005800127983093,
-0.08379700034856796,
15.517642974853516
],
[
0.13970500230789185,
-0.11901800334453583,
40.290321350097656
],
[
1.477159023284912,
2.1133320331573486,
15.567075729370117
],
[
1.4834070205688477,
2.137439012527466,
40.335914611816406
],
[
3.507436990737915,
2.6868529319763184,
15.550352096557617
],
[
3.553981065750122,
2.7259879112243652,
40.250335693359375
],
[
2.4622340202331543,
0.16313999891281128,
15.571582794189453
],
[
2.4744229316711426,
0.1702450066804886,
40.26377868652344
],
[
1.4491629600524902,
-0.8245030045509338,
13.512845993041992
],
[
1.4335269927978516,
-0.8403350114822388,
38.21519088745117
],
[
2.6904029846191406,
1.3600369691848755,
13.498848915100098
],
[
2.6798760890960693,
1.3916939496994019,
38.19611740112305
],
[
2.507733106613159,
-2.707366943359375,
13.421083450317383
],
[
2.510279893875122,
-2.722460985183716,
38.179996490478516
],
[
1.4255800247192383,
2.778714895248413,
13.464003562927246
],
[
1.4319729804992676,
2.8211209774017334,
38.17125701904297
],
[
1.4393479824066162,
0.612201988697052,
17.6109676361084
],
[
1.4370930194854736,
0.6761350035667419,
42.3822135925293
],
[
2.6793179512023926,
2.870054006576538,
17.59197235107422
],
[
2.6720030307769775,
2.8245511054992676,
42.37318801879883
],
[
2.4810519218444824,
-1.2985949516296387,
17.608457565307617
],
[
2.4580070972442627,
-1.2639830112457275,
42.381996154785156
],
[
3.7272450923919678,
0.9413869976997375,
17.67936134338379
],
[
3.7616450786590576,
0.9472830295562744,
42.398780822753906
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11384845495482382136732361799186322930703552323163954546673795979070094840149611325368106668504448647045144893165255975707287272345074323978462133962307834
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.068460702896118,
-4.316891670227051,
0.5496734976768494
],
[
3.1328513622283936,
-4.526414394378662,
0.37984851002693176
],
[
2.260455846786499,
-4.857761383056641,
1.0430761575698853
],
[
2.2198424339294434,
-4.827038764953613,
1.1841825246810913
],
[
-1.3705475330352783,
3.8506855964660645,
-0.7299716472625732
],
[
-1.7542377710342407,
4.100802898406982,
-1.5624862909317017
],
[
-2.968233346939087,
3.865748643875122,
-0.771999716758728
],
[
-2.646505117416382,
3.960904836654663,
-0.23924823105335236
],
[
3.974879264831543,
-4.285915851593018,
-0.3304330110549927
],
[
3.4392943382263184,
-4.072296142578125,
-0.3437032103538513
],
[
1.6758228540420532,
-4.551964282989502,
-0.3313676416873932
],
[
1.5346444845199585,
-3.5271027088165283,
-0.5069769620895386
],
[
-1.6268445253372192,
5.4587321281433105,
-1.78920316696167
],
[
-1.9286503791809082,
4.678508281707764,
-1.2487469911575317
],
[
-3.619391441345215,
4.753052234649658,
-2.0559144020080566
],
[
-2.671271562576294,
4.086571216583252,
-1.905483365058899
],
[
2.6815409660339355,
-3.9013307094573975,
0.53419429063797
],
[
3.4447765350341797,
-4.271815776824951,
0.12711885571479797
],
[
2.7520041465759277,
-4.192546844482422,
0.9786604642868042
],
[
1.6302602291107178,
-4.78489875793457,
0.9844567775726318
],
[
-2.596811056137085,
3.8613810539245605,
-0.08425390720367432
],
[
-1.714536190032959,
4.690694332122803,
-0.6622394919395447
],
[
-3.2075676918029785,
4.32607889175415,
-0.30640268325805664
],
[
-3.6486856937408447,
4.524159908294678,
-0.36849501729011536
],
[
3.8148579597473145,
-5.3338847160339355,
1.1327753067016602
],
[
3.2877750396728516,
-4.547725200653076,
1.0891352891921997
],
[
1.6283328533172607,
-4.958975791931152,
1.0851857662200928
],
[
2.628192663192749,
-5.28555154800415,
0.9429528713226318
],
[
-1.6295403242111206,
4.7536702156066895,
-0.8768576979637146
],
[
-1.5328348875045776,
3.927765369415283,
-0.43157193064689636
],
[
-3.1535842418670654,
3.850919008255005,
-0.25793370604515076
],
[
-3.985358953475952,
4.484929084777832,
-0.23990598320960999
],
[
2.778654098510742,
-3.8378076553344727,
0.14274322986602783
],
[
3.1888060569763184,
-3.939887046813965,
0.21799008548259735
],
[
2.571539878845215,
-3.7823426723480225,
0.3085973858833313
],
[
2.434704542160034,
-3.8726682662963867,
0.6613891124725342
],
[
-2.6974055767059326,
4.449940204620361,
-1.4204697608947754
],
[
-2.7926998138427734,
4.878507137298584,
-0.893583357334137
],
[
-3.0843493938446045,
4.64791202545166,
-1.175495982170105
],
[
-3.291374921798706,
4.310226917266846,
-0.5371200442314148
],
[
3.0735747814178467,
-4.11416482925415,
1.1442513465881348
],
[
3.671325922012329,
-4.623184680938721,
0.7613187432289124
],
[
2.3703205585479736,
-4.677748680114746,
1.4866619110107422
],
[
2.2447257041931152,
-4.315335750579834,
1.1921762228012085
],
[
-2.6051025390625,
4.222937107086182,
0.7703102827072144
],
[
-3.0914628505706787,
4.553821086883545,
0.5806692242622375
],
[
-4.081659317016602,
4.768944263458252,
0.9427921175956726
],
[
-3.801837682723999,
4.398809909820557,
0.8279752135276794
]
] | null |
[
[
289.21319580078125,
-210.89071655273438,
-18.076847076416016
],
[
-210.89071655273438,
303.38055419921875,
-12.019930839538574
],
[
-18.076847076416016,
-12.019930839538574,
85.8667221069336
]
] | true | null | null | -117.796265 | null | 5.294637 | 6.654821 |
{"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
| 2024-08-16T14:27:32 |
2851052126594207567062257208919007602785049902545793008157186206907707963165921970292534429449443014117942509568628679446709861909258448693246847270318800
|
PO_2851052126594207567062257
|
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
MD_1930707603777017050011070
| null |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_6_0"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
9419059102150499413681892101386087815429874389255643039352270687187602837351601674578722321358677918279586303557653244842201310874120618233203822617281657
|
CO_9419059102150499413681892
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
9.415281295776367,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.09303800016641617,
0.10143599659204483,
0.0033680000342428684
],
[
0.04103400185704231,
0.0003279999946244061,
3.7024929523468018
],
[
0.03855099901556969,
3.7259631156921387,
0.04198199883103371
],
[
0.08613800257444382,
3.6670169830322266,
3.6969969272613525
],
[
3.7233169078826904,
0.0358709990978241,
0.07619400322437286
],
[
3.6529760360717773,
0.019332999363541603,
3.7003579139709473
],
[
3.664689064025879,
3.6611990928649902,
0.027052000164985657
],
[
3.620507001876831,
3.6175038814544678,
3.660322904586792
],
[
0.02301199920475483,
1.8282599449157715,
1.8948609828948975
],
[
0.08565100282430649,
1.869009017944336,
5.4617228507995605
],
[
0.007261000107973814,
5.490468978881836,
1.8228139877319336
],
[
0.035356998443603516,
5.495823860168457,
5.435166835784912
],
[
3.6435649394989014,
1.872912049293518,
1.8574869632720947
],
[
3.688386917114258,
1.8668999671936035,
5.445991039276123
],
[
3.692718982696533,
5.493846893310547,
1.8601160049438477
],
[
3.618993043899536,
5.500462055206299,
5.469529151916504
],
[
1.8131569623947144,
0.03484399989247322,
1.8057559728622437
],
[
1.8555229902267456,
0.05334699898958206,
5.486341953277588
],
[
1.8315240144729614,
3.654546022415161,
1.8515030145645142
],
[
1.8481390476226807,
3.652941942214966,
5.445687770843506
],
[
5.459735870361328,
0.035183001309633255,
1.884456992149353
],
[
5.472362041473389,
0.041432999074459076,
5.436050891876221
],
[
5.473290920257568,
3.635071039199829,
1.8527979850769043
],
[
5.466489791870117,
3.688512086868286,
5.443352222442627
],
[
1.8005939722061157,
1.8848669528961182,
0.022158000618219376
],
[
1.8183029890060425,
1.8560340404510498,
3.687084913253784
],
[
1.8581830263137817,
5.492222785949707,
0.07710500061511993
],
[
1.8289660215377808,
5.501523017883301,
3.6691319942474365
],
[
5.4415411949157715,
1.8638709783554077,
0.0732249990105629
],
[
5.516897201538086,
1.883018970489502,
3.637640953063965
],
[
5.475168228149414,
5.443005084991455,
0.08094099909067154
],
[
5.493801116943359,
5.518641948699951,
3.6330180168151855
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9137691952570277578032880571855668311210623016623739322234786704105387737908654253985333899934371516587576310727224211124800396150422611709862352650715538
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.39898109436035156,
-0.2628955841064453,
0.06083276867866516
],
[
-0.1509847790002823,
0.2378530353307724,
-0.20252294838428497
],
[
-0.08865714818239212,
-0.1867072433233261,
-0.06431573629379272
],
[
-0.34200212359428406,
0.10587368160486221,
-0.24995337426662445
],
[
-0.13511067628860474,
0.12970347702503204,
-0.247040793299675
],
[
0.12810057401657104,
0.2892948389053345,
-0.32236066460609436
],
[
0.08047468215227127,
0.06844695657491684,
0.024927500635385513
],
[
0.4388767182826996,
0.42176008224487305,
-0.06072457134723663
],
[
-0.07296772301197052,
0.10934192687273026,
-0.08203741908073425
],
[
-0.40246835350990295,
0.00531454011797905,
0.016108769923448563
],
[
-0.03420522063970566,
0.017137279734015465,
0.14612455666065216
],
[
-0.05374472960829735,
-0.10684621334075928,
0.33081287145614624
],
[
0.1093299612402916,
-0.2289750725030899,
0.021791640669107437
],
[
0.13000234961509705,
-0.1429738849401474,
0.213401198387146
],
[
-0.07524722069501877,
-0.23284466564655304,
0.09839656949043274
],
[
0.4686177372932434,
-0.22405551373958588,
0.08176837116479874
],
[
0.0755079984664917,
0.15976271033287048,
0.36085817217826843
],
[
-0.053235601633787155,
0.009247800335288048,
0.049290601164102554
],
[
-0.16123245656490326,
0.1290804147720337,
-0.007134680170565844
],
[
-0.09391245990991592,
0.25536584854125977,
0.32005637884140015
],
[
0.18460534512996674,
0.1963224560022354,
-0.05663606896996498
],
[
0.09719324856996536,
0.011922329664230347,
0.19614693522453308
],
[
0.045834749937057495,
0.17013417184352875,
0.08626671880483627
],
[
0.027718570083379745,
0.04344486817717552,
0.043739259243011475
],
[
0.23415939509868622,
0.004469269886612892,
0.16429799795150757
],
[
0.019121740013360977,
-0.2774989902973175,
-0.2814076244831085
],
[
-0.17736811935901642,
-0.13739457726478577,
-0.2419392317533493
],
[
-0.02667292021214962,
-0.1391676962375641,
-0.2290285974740982
],
[
0.1914207935333252,
-0.03720422834157944,
-0.1791512668132782
],
[
-0.05463879927992821,
-0.1375822275876999,
0.07494913041591644
],
[
0.10670574009418488,
0.07460557669401169,
-0.200060173869133
],
[
-0.005249939858913422,
-0.32285091280937195,
0.13143597543239594
]
] | null |
[
[
-7.4346818923950195,
0.25614699721336365,
0.0761910006403923
],
[
0.25614699721336365,
-10.430766105651855,
-0.14522600173950195
],
[
0.0761910006403923,
-0.14522600173950195,
-10.460113525390625
]
] | true | null | null | -110.406685 | null | 0.297361 | 0.611704 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:57 |
9428843745405828658114404306593113510631729450793738665934154265220217321766725052881501416959216059003854971934944940840783908845749839398705922261267580
|
PO_9428843745405828658114404
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_0_6"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
5095609692324695298945888266326921367749259101062498893823525118228752126971148758935534137223074901519531066360081766426030150596583869030153140235422241
|
CO_5095609692324695298945888
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
7.637864112854004,
0,
0
],
[
0,
5.875279903411865,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.08633799850940704,
0.03566500172019005,
5.499050140380859
],
[
0.02982800081372261,
0.05551299825310707,
2.852790117263794
],
[
7.6174468994140625,
3.067847967147827,
0.16782499849796295
],
[
7.606547832489014,
3.0802950859069824,
2.737457036972046
],
[
3.0849099159240723,
0.01620600000023842,
0.06516499817371368
],
[
3.0000998973846436,
0.09392300248146057,
2.777237892150879
],
[
2.954246997833252,
3.017828941345215,
0.06108799949288368
],
[
2.941905975341797,
3.001391887664795,
2.816071033477783
],
[
1.3766119480133057,
1.5765719413757324,
1.4616739749908447
],
[
1.449558973312378,
1.4496190547943115,
4.193178176879883
],
[
1.473546028137207,
4.483946800231934,
1.3679059743881226
],
[
1.534546971321106,
4.5105438232421875,
4.207740783691406
],
[
4.4915690422058105,
1.6328150033950806,
1.411147952079773
],
[
4.592641830444336,
1.3324559926986694,
4.267510890960693
],
[
4.536273002624512,
4.390839099884033,
1.4668409824371338
],
[
4.531109809875488,
4.398889064788818,
4.119303226470947
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11685764057828495589364393131263480410620087580117811779417128968787892313563393632215951641400800820498454606956816617069293044124425958618449329476771386
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.043757438659668,
0.03705824166536331,
0.35475975275039673
],
[
-0.627017080783844,
-0.2581934630870819,
-0.252163290977478
],
[
-0.5440924167633057,
-0.13396477699279785,
-0.6639077067375183
],
[
-0.3478785455226898,
0.07467666268348694,
0.5116294026374817
],
[
-0.15359726548194885,
0.08141937851905823,
0.290625661611557
],
[
0.2406044453382492,
-0.06677106767892838,
-0.13696472346782684
],
[
0.3448290228843689,
-0.309492290019989,
-0.24481920897960663
],
[
0.22026363015174866,
-0.2592550218105316,
0.15460383892059326
],
[
0.4818384051322937,
-0.3656967580318451,
-0.15404528379440308
],
[
0.25006744265556335,
0.8134754300117493,
0.005661299917846918
],
[
0.248656764626503,
0.2328530102968216,
0.5397681593894958
],
[
-0.16062594950199127,
-0.35925617814064026,
-0.29759615659713745
],
[
0.34813836216926575,
-0.10000436007976532,
0.1080029308795929
],
[
0.22780930995941162,
0.5008158683776855,
-0.2832205295562744
],
[
0.275078684091568,
0.005592950154095888,
-0.0340254083275795
],
[
0.23125159740447998,
0.10648716986179352,
0.10164853930473328
]
] | null |
[
[
-7.9753217697143555,
1.2728129625320435,
-0.12920400500297546
],
[
1.2728129625320435,
-11.827880859375,
-0.1688069999217987
],
[
-0.12920400500297546,
-0.1688069999217987,
-9.625836372375488
]
] | true | null | null | -54.126743 | null | 0.562168 | 1.103022 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:36:30 |
5455386312882107435631489130852622055461522577352016748547780849349576351603390178215266949064503348378853332702527207648452039966526847437459304532852812
|
PO_5455386312882107435631489
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_0_17"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
5520345892825497351472937647128989494444436830523860513054147535715039677380188206168755734138209517959250221702354560709771476296023725523157996738010431
|
CO_5520345892825497351472937
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
1.6039509773254395,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.3619070053100586,
0.2672159969806671,
0.25470200181007385
],
[
0.33160901069641113,
0.2027589976787567,
2.7826249599456787
],
[
0.4834209978580475,
3.03177809715271,
0.22261199355125427
],
[
0.3804129958152771,
3.027082920074463,
2.765005111694336
],
[
2.904797077178955,
5.547091007232666,
0.1820490062236786
],
[
2.9155120849609375,
5.511441230773926,
2.7708139419555664
],
[
2.9439189434051514,
2.9543581008911133,
0.15162700414657593
],
[
2.9213171005249023,
2.95174503326416,
2.744791030883789
],
[
1.5718690156936646,
1.5488200187683105,
1.5070250034332275
],
[
1.5492689609527588,
1.5433770418167114,
4.0769219398498535
],
[
1.5926669836044312,
4.340112209320068,
1.475327968597412
],
[
1.5879130363464355,
4.3295488357543945,
4.031415939331055
],
[
4.096714973449707,
1.4671679735183716,
1.47639799118042
],
[
4.099691867828369,
1.457759976387024,
4.053860187530518
],
[
4.165637016296387,
4.348239898681641,
1.4258220195770264
],
[
4.176114082336426,
4.2577009201049805,
4.049374103546143
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6934844687777125017294374792520521295254173417611798936107724131529288682851211843543702935999661672111807559224797789590464313598711999709225012526941603
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.3396989703178406,
1.658280611038208,
0.5148953795433044
],
[
0.6536866426467896,
2.3986246585845947,
-0.5468797087669373
],
[
-0.031123999506235123,
-0.1580490916967392,
0.9098876714706421
],
[
1.7705730199813843,
0.18950966000556946,
-0.5177150368690491
],
[
-1.7215337753295898,
0.6139059662818909,
1.624384880065918
],
[
-0.9506604075431824,
1.1474064588546753,
-0.25196516513824463
],
[
-1.0244821310043335,
-1.120071530342102,
2.2723071575164795
],
[
-0.1608368158340454,
-0.6560043096542358,
-0.4360297918319702
],
[
1.0977879762649536,
1.0380147695541382,
0.7484597563743591
],
[
1.1877117156982422,
1.1613354682922363,
-2.442774772644043
],
[
1.518659234046936,
-1.051934003829956,
0.7669150829315186
],
[
1.1307616233825684,
-0.7885565757751465,
-1.391472339630127
],
[
-1.506864309310913,
0.06557753682136536,
0.4688315689563751
],
[
-0.69615638256073,
0.1074204370379448,
-1.3743131160736084
],
[
-0.7896638512611389,
-2.6997716426849365,
0.6941915154457092
],
[
-0.13302791118621826,
-1.905747652053833,
-1.0388269424438477
]
] | null |
[
[
109.47820281982422,
15.450140953063965,
-1.0525799989700317
],
[
15.450140953063965,
79.81997680664062,
-0.797760009765625
],
[
-1.0525799989700317,
-0.797760009765625,
105.69293212890625
]
] | true | null | null | -40.632481 | null | 1.961321 | 2.954066 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:20:20 |
6997179461342315016047451428579214910533846794101214558168571127628326608147282392115332457416813427616384018053351781688219998460149466705875962471663616
|
PO_6997179461342315016047451
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_6_18"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6180158565984424598110692812801378747939808870817863795481726012559811305219791850458846030178083100745812504284173838625556883906417607921003755495684314
|
CO_6180158565984424598110692
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
5.285077095031738,
0,
0
],
[
2.4754459857940674,
4.476384162902832,
0
],
[
1.386262059211731,
2.156049966812134,
15.98244571685791
]
] |
[
[
2.942117929458618,
4.358295917510986,
3.9491100311279297
],
[
5.800079822540283,
2.672724962234497,
11.94835376739502
],
[
4.181814193725586,
2.138685941696167,
3.9115869998931885
],
[
4.2771148681640625,
4.870790004730225,
12.10241413116455
],
[
5.576559066772461,
4.161771774291992,
4.038337230682373
],
[
3.0928030014038086,
2.679835081100464,
12.065876960754395
],
[
1.6675750017166138,
2.1382899284362793,
3.9572300910949707
],
[
6.924367904663086,
4.919836044311523,
12.06430721282959
],
[
4.166168212890625,
4.960381031036377,
5.970656871795654
],
[
6.952663898468018,
3.515997886657715,
13.97130012512207
],
[
5.640491962432861,
2.5673930644989014,
6.000111103057861
],
[
5.710171222686768,
5.817440986633301,
14.057368278503418
],
[
6.863706111907959,
4.88397216796875,
5.950295925140381
],
[
4.500936985015869,
3.4450690746307373,
13.91087818145752
],
[
3.0988879203796387,
2.681130886077881,
5.971944808959961
],
[
8.329789161682129,
5.839714050292969,
13.995735168457031
],
[
4.233776092529297,
6.537581920623779,
15.829534530639648
],
[
4.368579864501953,
3.3917059898376465,
7.99547004699707
],
[
4.162006855010986,
2.018726110458374,
0.0912109985947609
],
[
8.308930397033691,
5.465557098388672,
8.073521614074707
],
[
5.43173885345459,
4.301939964294434,
0.030371999368071556
],
[
6.9290771484375,
3.3610329627990723,
8.045459747314453
],
[
2.9487860202789307,
4.320586204528809,
15.929157257080078
],
[
3.0966620445251465,
1.2676119804382324,
7.915383815765381
],
[
1.7289090156555176,
0.6032609939575195,
1.984470009803772
],
[
5.629268169403076,
4.085277080535889,
9.885024070739746
],
[
5.598818778991699,
2.7984728813171387,
2.020801067352295
],
[
1.8453890085220337,
1.7702189683914185,
10.07691764831543
],
[
4.45501184463501,
0.5100899934768677,
2.0306179523468018
],
[
2.9689340591430664,
3.990165948867798,
10.087700843811035
],
[
2.9539101123809814,
2.7547640800476074,
1.9327529668807983
],
[
4.438940048217773,
1.7669960260391235,
9.925280570983887
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8598516057708445982607011765597446416100454524487674003342482320469886352651608967417747129514427780850163133678619256682194006916244818913579508856144728
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.1170755997300148,
-0.16228005290031433,
0.2915310859680176
],
[
-0.3777049481868744,
-0.04949153959751129,
-0.43167945742607117
],
[
0.45461326837539673,
-0.7756073474884033,
0.367970734834671
],
[
0.3010486960411072,
0.4050445556640625,
-0.7478892803192139
],
[
-0.30844032764434814,
0.8690903782844543,
-0.169669970870018
],
[
0.009327320381999016,
-0.3526265323162079,
-0.25211283564567566
],
[
0.06926193833351135,
-0.4782865643501282,
0.3255758285522461
],
[
0.0501168817281723,
0.3116193115711212,
-0.6126816272735596
],
[
0.6278375387191772,
-0.14771562814712524,
-0.008408250287175179
],
[
0.672995924949646,
0.5402815341949463,
0.11907204240560532
],
[
0.014913110062479973,
0.37843969464302063,
0.1827327013015747
],
[
-0.43837806582450867,
-0.8373537659645081,
-0.387436181306839
],
[
0.0027253199368715286,
-0.0616738386452198,
0.37748247385025024
],
[
-0.46654176712036133,
0.28083139657974243,
1.0209028720855713
],
[
-0.6425901651382446,
0.3273039758205414,
0.024530459195375443
],
[
-0.6164460182189941,
-1.0238258838653564,
-0.42972299456596375
],
[
0.2817116379737854,
-0.1206250712275505,
1.7015033960342407
],
[
-0.08154422789812088,
-0.09485919773578644,
-0.26456987857818604
],
[
0.5276818871498108,
0.1678260713815689,
-0.8540159463882446
],
[
-0.4018210470676422,
0.5220722556114197,
-0.30045002698898315
],
[
0.44936996698379517,
0.15465682744979858,
0.24575750529766083
],
[
0.29798340797424316,
-0.16864672303199768,
-0.5773467421531677
],
[
0.14907075464725494,
-0.3301791548728943,
0.02597757987678051
],
[
0.04556664824485779,
-0.675503134727478,
0.2973388731479645
],
[
0.13722126185894012,
-0.2544077932834625,
-0.10112074762582779
],
[
-0.05613500997424126,
0.1385074257850647,
0.9910581707954407
],
[
-0.01209960039705038,
-0.039594411849975586,
-0.43852880597114563
],
[
-0.24150918424129486,
0.0805780291557312,
-0.3804433047771454
],
[
-0.4228341281414032,
-0.025594240054488182,
-0.3613455891609192
],
[
0.19403424859046936,
0.39058372378349304,
-0.2990332245826721
],
[
-0.19734998047351837,
0.6543835401535034,
0.14832185208797455
],
[
0.09260410815477371,
0.37428322434425354,
0.5027233958244324
]
] | null |
[
[
-0.8643860220909119,
3.5415210723876953,
1.0504510402679443
],
[
3.5415210723876953,
5.10112190246582,
-0.8658279776573181
],
[
1.0504510402679443,
-0.8658279776573181,
24.489898681640625
]
] | true | null | null | -117.339394 | null | 0.707286 | 1.72888 |
{"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
| 2024-08-16T15:24:16 |
12487795927521261565338149249430647166371427620411237886235988137135529258607169147660839858425129073010027525364170748827549282680594065158892915461161832
|
PO_1248779592752126156533814
|
{"materials-project-id": "mp-989695", "temperature": 350, "hash": "9303109585947760629038613527505414511528521115993097647212509458135776763896163175167973386081449718506314703600816088839828490974969951830609429564862999", "id": "MD_9303109585947760629038613"}
|
MD_9303109585947760629038613
| null |
[
"Cu_iter3_1_mp-989695_elastic_B222_dist03_9_350_5"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
10065844917222339459378620329407692257856748057249072380558533575182221741540545949276994627311645143385549286130314512720805229432311810042331175745392676
|
CO_1006584491722233945937862
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
1.5026170015335083,
0,
5.008724212646484
]
] |
[
[
0.34264498949050903,
0.2377299964427948,
0.33529800176620483
],
[
5.600790023803711,
0.27590999007225037,
2.651618003845215
],
[
0.2930310070514679,
2.9170610904693604,
0.3708280026912689
],
[
5.604100227355957,
2.888472080230713,
2.6829259395599365
],
[
2.9569010734558105,
0.27293699979782104,
0.47319498658180237
],
[
2.928010940551758,
0.31165000796318054,
2.768294095993042
],
[
2.9705519676208496,
2.888998031616211,
0.4743820130825043
],
[
2.937796115875244,
2.8531229496002197,
2.770371913909912
],
[
1.5788949728012085,
1.6116210222244263,
1.4992460012435913
],
[
1.5476239919662476,
1.607714056968689,
3.7822039127349854
],
[
1.5997190475463867,
4.174804210662842,
1.5050660371780396
],
[
1.5367850065231323,
4.230248928070068,
3.765955924987793
],
[
4.249547958374023,
1.5952119827270508,
1.5337200164794922
],
[
4.236631870269775,
1.5982329845428467,
3.8788819313049316
],
[
4.246457099914551,
4.233428001403809,
1.5796129703521729
],
[
4.232871055603027,
4.2483601570129395,
3.8974568843841553
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11266530823482731817711822711694675868642787908243476972041291551643954403526281400938391277757749289957606742673028639762812535490839807362636909821236864
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.06744681298732758,
-0.40794607996940613,
0.3442572355270386
],
[
-0.5809586644172668,
-0.8677350282669067,
1.1286344528198242
],
[
-0.29628247022628784,
0.2792161703109741,
-0.4157837927341461
],
[
-1.567975640296936,
0.601620078086853,
0.9921591877937317
],
[
0.5139381289482117,
-0.9640198349952698,
-0.7917641997337341
],
[
-0.42369934916496277,
-1.7528557777404785,
-0.006931799929589033
],
[
0.9647083282470703,
0.7261209487915039,
-1.5471283197402954
],
[
-0.08280406147241592,
1.6164852380752563,
0.1264648288488388
],
[
0.2750355899333954,
-0.7536823749542236,
-0.46763575077056885
],
[
-1.5548192262649536,
-0.7263293862342834,
1.702445149421692
],
[
0.6069738268852234,
1.8257099390029907,
-0.03272175043821335
],
[
-0.679894208908081,
0.6089310646057129,
0.7666230797767639
],
[
1.783149003982544,
-0.6768798828125,
-0.8515253663063049
],
[
0.5348735451698303,
-0.5659180283546448,
0.3448541462421417
],
[
0.6946319341659546,
0.7661237120628357,
-0.9964640736579895
],
[
-0.2562684714794159,
0.2914753556251526,
-0.2946692407131195
]
] | null |
[
[
81.25231170654297,
0.06118199974298477,
11.173393249511719
],
[
0.06118199974298477,
105.79845428466797,
0.25703001022338867
],
[
11.173393249511719,
0.25703001022338867,
109.98540496826172
]
] | true | null | null | -40.425476 | null | 1.417046 | 2.417299 |
{"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
| 2024-08-16T14:51:15 |
12772225560559424462553753671246563705670000061200819166412895770742905122925761774947382339646456536433642495029520169989980282253346620125569218223802660
|
PO_1277222556055942446255375
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_10_19"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
101645710321997186497711632065616546777660808351739668028935093988172889131999901227473207903312591096493872327413833642723641923999852619452532687470825
|
CO_1016457103219971864977116
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu33
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 33 |
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.2716839909553528,
7.166627883911133,
6.5379509925842285
],
[
1.621448040008545,
1.8346190452575684,
0.22716699540615082
],
[
0.04182799905538559,
2.127403974533081,
1.98259699344635
],
[
2.2225229740142822,
0.021883999928832054,
1.8252949714660645
],
[
3.571300983428955,
0.01674799993634224,
7.116747856140137
],
[
5.711442947387695,
1.547508955001831,
0.10758599638938904
],
[
3.591187000274658,
2.099524974822998,
1.9011670351028442
],
[
4.981749057769775,
0.02523300051689148,
1.7147910594940186
],
[
0.005795999895781279,
3.774977922439575,
0.0017579999985173345
],
[
1.7714259624481201,
5.559769153594971,
0.10198400169610977
],
[
0.004825999960303307,
4.933225154876709,
1.9790719747543335
],
[
1.9018969535827637,
3.642961025238037,
1.9652270078659058
],
[
3.6816420555114746,
3.6648740768432617,
7.215514183044434
],
[
5.579503059387207,
5.660050868988037,
0.17280800640583038
],
[
3.7433390617370605,
5.353759765625,
1.69016695022583
],
[
5.31754207611084,
3.6918280124664307,
1.8443210124969482
],
[
0.07837499678134918,
0.23007899522781372,
3.8643569946289062
],
[
2.0063960552215576,
1.7986500263214111,
3.750802993774414
],
[
0.1519480049610138,
2.102389097213745,
5.6031599044799805
],
[
2.105923891067505,
0.2521750032901764,
5.474928855895996
],
[
3.7951819896698,
0.0593160018324852,
3.801156997680664
],
[
5.531729221343994,
1.8366730213165283,
3.5457561016082764
],
[
3.66929292678833,
2.0691940784454346,
5.496376991271973
],
[
5.295266151428223,
0.03453199937939644,
5.523192882537842
],
[
0.018991999328136444,
3.5837268829345703,
3.8998260498046875
],
[
1.7477469444274902,
5.5208940505981445,
3.517599105834961
],
[
7.199585914611816,
5.1891398429870605,
5.540860176086426
],
[
2.0359549522399902,
3.715522050857544,
5.484540939331055
],
[
3.817734956741333,
3.8425590991973877,
3.8099379539489746
],
[
5.666697978973389,
5.486709117889404,
3.591341018676758
],
[
3.564255952835083,
5.306149005889893,
5.588184833526611
],
[
5.235201835632324,
3.726996898651123,
5.487026214599609
],
[
7.217112064361572,
6.971399784088135,
1.4454059600830078
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5634332420878493854553890572203499870760832600594071077686249008646242344703974246008485052662026495286352839827388017737005068944243078689481671024967566
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.6985119581222534,
0.8677605986595154,
-0.01210050005465746
],
[
0.9291261434555054,
0.06223269924521446,
-0.28801316022872925
],
[
0.011673039756715298,
-0.42007482051849365,
-0.05393595993518829
],
[
0.16716666519641876,
0.5344229340553284,
0.9068796634674072
],
[
0.46356600522994995,
0.4297453761100769,
0.7189903855323792
],
[
-0.2366732507944107,
1.194321632385254,
-0.11398904770612717
],
[
0.5372545123100281,
-1.1856410503387451,
-0.2377987951040268
],
[
0.014504830352962017,
1.1397793292999268,
1.8597277402877808
],
[
-0.13239678740501404,
-1.2756627798080444,
0.7748934626579285
],
[
0.24412338435649872,
-0.7868229150772095,
0.15087677538394928
],
[
0.33093664050102234,
-0.8517370223999023,
0.22310738265514374
],
[
0.4196300208568573,
0.25777941942214966,
-0.18334491550922394
],
[
-0.2812999188899994,
-0.48139628767967224,
1.6331658363342285
],
[
0.04592294991016388,
-0.8663135766983032,
-1.0613625049591064
],
[
-1.3097704648971558,
-0.0482649989426136,
0.8875911235809326
],
[
0.6432950496673584,
-0.8714725971221924,
-0.2569182217121124
],
[
0.08236034959554672,
-0.5037311911582947,
0.15092383325099945
],
[
-0.5614506602287292,
0.8041254878044128,
-0.7957915663719177
],
[
-0.5013525485992432,
-0.8537505865097046,
-0.49719366431236267
],
[
0.16160602867603302,
-0.6816443204879761,
-1.4180755615234375
],
[
-0.5520861148834229,
-0.4548995792865753,
-0.7750231027603149
],
[
-0.763558030128479,
0.017558040097355843,
0.7195115089416504
],
[
0.5340359210968018,
-1.846818208694458,
0.1057099774479866
],
[
1.0199639797210693,
-0.1341216266155243,
-0.49290263652801514
],
[
0.243533194065094,
-0.07824233174324036,
-0.8669477701187134
],
[
0.47689470648765564,
0.30800098180770874,
0.9332143664360046
],
[
0.22875596582889557,
0.9519518613815308,
-1.344428539276123
],
[
-2.2003660202026367,
-0.5035186409950256,
-0.13170063495635986
],
[
-1.2650914192199707,
-0.38951823115348816,
-2.353909730911255
],
[
-0.7765012979507446,
0.8042978048324585,
0.49541911482810974
],
[
0.5433889627456665,
3.053722620010376,
-0.2878439426422119
],
[
3.072747230529785,
-0.2987237572669983,
0.8631697297096252
],
[
0.10647082328796387,
2.106431722640991,
0.7471199035644531
]
] | null |
[
[
34.39108657836914,
1.8938950300216675,
-0.23010100424289703
],
[
1.8938950300216675,
34.07756805419922,
-0.3601740002632141
],
[
-0.23010100424289703,
-0.3601740002632141,
36.91353988647461
]
] | true | null | null | -115.806465 | null | 1.445699 | 3.205632 |
{"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
| 2024-08-16T14:12:29 |
8359940922399292882315231651908875526878356483703359252434446449114032382885691465935660946993071730041193499202098637048402939772530377927178156918247815
|
PO_8359940922399292882315231
|
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
MD_7876487181888821678431936
| null |
[
"Cu_iter0_T1400_0_mp-30_interstitials_FCC2_14"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:04 |
12712989529667015088230346896841611031430994287929586259617381672858401422620117867923181367365589270991515754947268641076943832187527332453811393743099633
|
CO_1271298952966701508823034
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.875279903411865,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.300915002822876,
0.0697769969701767,
0.06771399825811386
],
[
0.3150410056114197,
0.08327999711036682,
2.7726330757141113
],
[
0.2873240113258362,
2.9680709838867188,
0.05186000093817711
],
[
0.2895439863204956,
2.989254951477051,
2.8312039375305176
],
[
2.8968160152435303,
0.031197000294923782,
0.07352499663829803
],
[
2.9269750118255615,
0.018435999751091003,
2.7749180793762207
],
[
2.9516758918762207,
2.9862918853759766,
5.499373912811279
],
[
2.926539897918701,
2.9886178970336914,
2.816704034805298
],
[
1.5899039506912231,
1.5473899841308594,
1.4324769973754883
],
[
1.6001960039138794,
1.4884699583053589,
4.168447971343994
],
[
1.6225789785385132,
4.401727199554443,
1.4188059568405151
],
[
1.5690710544586182,
4.450102806091309,
4.188449859619141
],
[
4.203207015991211,
1.5398609638214111,
1.4270190000534058
],
[
4.223117828369141,
1.4942020177841187,
4.1765289306640625
],
[
4.231319904327393,
4.461548805236816,
1.3995310068130493
],
[
4.233283042907715,
4.496182918548584,
4.171720027923584
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8685888129676859410184416924887264653040829209423258019486272026562678352425801935401135702275624961814079505500770191562257563021735495787523010179137687
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.5359958410263062,
-0.12854407727718353,
0.08902530372142792
],
[
-0.666039764881134,
-0.4179789125919342,
-0.05864321067929268
],
[
-0.572334349155426,
0.033889878541231155,
-0.1821439266204834
],
[
-0.6719809174537659,
-0.031134450808167458,
-0.13380828499794006
],
[
0.07884403318166733,
0.21892017126083374,
-0.11350905150175095
],
[
-0.1494005173444748,
0.19151385128498077,
0.07007934898138046
],
[
-0.19533461332321167,
-0.02080976963043213,
0.1765414923429489
],
[
0.09804142266511917,
0.09191132336854935,
0.12517836689949036
],
[
0.2825341522693634,
0.08351273834705353,
-0.08791568130254745
],
[
0.13302026689052582,
0.1667698621749878,
0.06357084959745407
],
[
-0.3302651345729828,
0.15847541391849518,
0.0070688300766050816
],
[
0.10692284256219864,
0.21433739364147186,
-0.08091630786657333
],
[
0.5862202048301697,
-0.10976149141788483,
-0.0012955899583175778
],
[
0.5131924748420715,
-0.1830013245344162,
-0.06598065048456192
],
[
0.679903507232666,
-0.2281324416399002,
0.17702597379684448
],
[
0.6418340802192688,
-0.04215424880385399,
0.023067820817232132
]
] | null |
[
[
20.855661392211914,
0.018407000228762627,
0.0872109979391098
],
[
0.018407000228762627,
22.324281692504883,
-0.005288999993354082
],
[
0.0872109979391098,
-0.005288999993354082,
18.772296905517578
]
] | true | null | null | -57.885921 | null | 0.454411 | 0.788514 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:42:18 |
9363725528208125728770789692562805485714145397809782086112021927517812250425885262854258091108130510203064127521837630200419906357831023786334834013346644
|
PO_9363725528208125728770789
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_1_15"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
2791226111048591902196410497893539060694349417627919956475222248664880220151293595685024831529035183761080675954730608064250259276422324703721898302447999
|
CO_2791226111048591902196410
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.242524147033691,
0,
0
],
[
0,
9.415281295776367,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.28039801120758057,
7.863887786865234,
6.6523518562316895
],
[
7.101134777069092,
0.04894600063562393,
3.543339967727661
],
[
0.02213600091636181,
3.6014668941497803,
7.1269121170043945
],
[
0.06769800186157227,
3.8379979133605957,
3.6029529571533203
],
[
3.400538921356201,
0.08026500046253204,
0.18008199334144592
],
[
3.430203914642334,
0.20804700255393982,
3.300555944442749
],
[
3.7358241081237793,
3.887777090072632,
7.055130958557129
],
[
3.597412109375,
3.5755279064178467,
3.410228967666626
],
[
6.95734977722168,
1.7394449710845947,
1.4840949773788452
],
[
0.11278799921274185,
1.7578140497207642,
5.408216953277588
],
[
4.073187828063965,
7.448241233825684,
3.3632540702819824
],
[
7.143025875091553,
5.383205890655518,
5.393515110015869
],
[
3.655128002166748,
1.9150309562683105,
1.6167049407958984
],
[
3.5197150707244873,
1.7127619981765747,
5.3481550216674805
],
[
3.842992067337036,
5.5818681716918945,
1.5305049419403076
],
[
3.535351037979126,
5.609172821044922,
5.242840766906738
],
[
1.6204930543899536,
0.06840100139379501,
1.6921429634094238
],
[
4.289478778839111,
7.288218975067139,
6.746694087982178
],
[
1.7748819589614868,
3.8848769664764404,
1.6654330492019653
],
[
1.82095205783844,
3.7098751068115234,
5.413649082183838
],
[
5.343447208404541,
0.03028300032019615,
1.7775039672851562
],
[
5.188834190368652,
9.207099914550781,
5.2888970375061035
],
[
5.478875160217285,
3.605496883392334,
1.6572630405426025
],
[
5.395398139953613,
3.6107230186462402,
5.421897888183594
],
[
1.829185962677002,
1.8851460218429565,
7.157489776611328
],
[
1.5641169548034668,
1.9437750577926636,
3.3675200939178467
],
[
2.0008559226989746,
5.530714988708496,
7.0964860916137695
],
[
1.955206036567688,
5.61137580871582,
3.4096639156341553
],
[
5.393073081970215,
1.77211594581604,
6.930922031402588
],
[
5.390936851501465,
1.8986669778823853,
3.5058600902557373
],
[
6.949745178222656,
5.478892803192139,
1.5288679599761963
],
[
5.410013198852539,
5.379015922546387,
3.4463119506835938
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12641994451100605801206331826583253562604983231362451387237939178349533014231486780777017654516433708047722777347021480851083167786333189498008187403390000
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.21823172271251678,
-0.16843797266483307,
0.06902255117893219
],
[
0.0764177218079567,
0.03289728984236717,
0.08435515314340591
],
[
-0.1733238250017166,
0.28571078181266785,
0.01696676015853882
],
[
-0.2525235712528229,
-0.24141784012317657,
-0.5805239081382751
],
[
0.7531837821006775,
-0.7784751653671265,
-1.0544064044952393
],
[
-0.18184630572795868,
0.6148654818534851,
0.6142579913139343
],
[
-0.15375222265720367,
-0.7496116757392883,
0.3717397451400757
],
[
-0.3053837716579437,
0.5367814302444458,
0.5446778535842896
],
[
1.3055238723754883,
-0.15237362682819366,
0.5383750796318054
],
[
-0.33291706442832947,
-0.17142876982688904,
-0.36111804842948914
],
[
0.22635167837142944,
-0.8827624320983887,
0.1275525838136673
],
[
0.18948499858379364,
1.0146965980529785,
0.4867360591888428
],
[
-0.283973753452301,
0.5668088793754578,
-0.03889048844575882
],
[
-0.2518945038318634,
0.27765995264053345,
-0.32240980863571167
],
[
0.03432624042034149,
0.3905348479747772,
0.34952422976493835
],
[
0.6084204316139221,
-0.19013844430446625,
-0.5969946384429932
],
[
-0.7447147965431213,
-0.1240575835108757,
0.06146511062979698
],
[
0.24823826551437378,
0.021122900769114494,
0.3438538610935211
],
[
0.022488849237561226,
-0.3641386330127716,
-0.06243512034416199
],
[
0.2102038562297821,
-0.16481150686740875,
-0.6678217053413391
],
[
-0.15843796730041504,
-0.8043829202651978,
-0.2535177767276764
],
[
0.02535461075603962,
-0.07059737294912338,
-0.04356960952281952
],
[
-0.3513270318508148,
0.19595135748386383,
-0.09014447778463364
],
[
0.23240090906620026,
0.3506096303462982,
-1.027197241783142
],
[
-0.22547343373298645,
0.13195857405662537,
0.2777080833911896
],
[
0.4425807297229767,
-0.2581186294555664,
0.06329914927482605
],
[
-1.0201297998428345,
1.0028417110443115,
0.12444227188825607
],
[
-0.1384488344192505,
0.02153990976512432,
-0.09338002651929855
],
[
-0.36561834812164307,
-0.462044358253479,
0.4000527858734131
],
[
0.3328374922275543,
-0.4049873948097229,
0.5065361857414246
],
[
0.6167342066764832,
0.48155447840690613,
-0.29129910469055176
],
[
-0.16324102878570557,
0.06780850142240524,
0.5077342391014099
]
] | null |
[
[
-14.90356159210205,
-4.101705074310303,
-0.5589929819107056
],
[
-4.101706027984619,
-12.408802032470703,
2.7649989128112793
],
[
-0.5589929819107056,
2.7649989128112793,
-14.32217025756836
]
] | true | null | null | -107.962479 | null | 0.689779 | 1.511649 |
{"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
| 2024-08-16T14:46:52 |
4969941422165522600646237034799216120784124907501959497970965509690108176219521599891088594936379456021265730848580539431804008278249700710196010594124086
|
PO_4969941422165522600646237
|
{"materials-project-id": "mp-30", "temperature": 350, "hash": "4457740524666660225640342330839629192576256311622761694375533923418256058007159657354259721073474972910168784282950146585048591205483032264513765211679111", "id": "MD_4457740524666660225640342"}
|
MD_4457740524666660225640342
| null |
[
"Cu_iter1_0_mp-30_elastic_B222_dist03_2_350_1"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
11237468645000188573205393771998988800418506848699517609337108610346628002304901310093758903742387027584318849451065424001200819656110417400013570661290926
|
CO_1123746864500018857320539
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu15
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 15 |
[
[
5.745307922363281,
0,
0
],
[
0,
5.745307922363281,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
5.689823150634766,
0.3188999891281128,
3.1501169204711914
],
[
0.1777859926223755,
3.0202300548553467,
0.17604300379753113
],
[
0.21800599992275238,
2.7884368896484375,
2.964046001434326
],
[
2.947134017944336,
0.05212699994444847,
0.05108100175857544
],
[
2.904428005218506,
0.10446199774742126,
2.9694910049438477
],
[
3.001621961593628,
2.979017972946167,
0.16085700690746307
],
[
3.035623073577881,
2.9441020488739014,
2.9436628818511963
],
[
1.4142849445343018,
1.3635979890823364,
1.3848929405212402
],
[
1.4582200050354004,
1.3837289810180664,
4.581998825073242
],
[
1.5365389585494995,
4.56390380859375,
1.5284290313720703
],
[
1.4075839519500732,
4.517701148986816,
4.597404956817627
],
[
4.48859977722168,
1.3843499422073364,
1.347085952758789
],
[
4.429995059967041,
1.5512100458145142,
4.487771987915039
],
[
4.572626113891602,
4.533029079437256,
1.4139740467071533
],
[
4.421286106109619,
4.395124912261963,
4.45285701751709
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1111319162500384439717707905698067453923046959500221960843044167038835901036796067406386736570418770143688905314479284268859364962554689390427982812855175
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.8307026028633118,
-1.7568576335906982,
-1.2584949731826782
],
[
-0.35256099700927734,
-0.32964468002319336,
-0.18746204674243927
],
[
-0.24178196489810944,
1.001052737236023,
-0.09509509056806564
],
[
0.7951523065567017,
0.03403865173459053,
0.2227240651845932
],
[
0.5966968536376953,
0.1514182835817337,
0.3088001310825348
],
[
-0.39873674511909485,
0.07775025069713593,
0.08931250125169754
],
[
-0.371020644903183,
0.02092687040567398,
-0.1954910308122635
],
[
0.2461656630039215,
0.0479532890021801,
0.36197495460510254
],
[
0.2222241312265396,
0.722158670425415,
-0.11938183009624481
],
[
-0.6668555736541748,
-0.5854819416999817,
0.30607885122299194
],
[
-0.13881757855415344,
-0.20749783515930176,
-1.0137256383895874
],
[
-0.04676401987671852,
0.2736860513687134,
0.31777074933052063
],
[
-0.6675014495849609,
0.5956096053123474,
0.8230762481689453
],
[
-0.14884023368358612,
0.03573350980877876,
0.6657315492630005
],
[
0.34148263931274414,
-0.0813453271985054,
-0.2259417623281479
]
] | null |
[
[
-1.0780400037765503,
-0.6050750017166138,
0.38810500502586365
],
[
-0.6050750017166138,
0.49173301458358765,
0.7040410041809082
],
[
0.38810500502586365,
0.7040410041809082,
-0.31463301181793213
]
] | true | null | null | -53.738743 | null | 0.809634 | 2.315259 |
{"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
| 2024-08-16T15:10:34 |
5567449635383751409318590777336421865074102742024156873284888600534713892316050565213870494372203183856867913367925142952150216532104230998081329881042696
|
PO_5567449635383751409318590
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_vacancies_Vac_0_2"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
3423488888363665830667416724247432792247027533384760691538791557976110056522040660409541136371156300702878408059317762405576624558188068102560323475149534
|
CO_3423488888363665830667416
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.15700900554656982,
0.07151400297880173,
0.2724609971046448
],
[
0.2810179889202118,
0.3416129946708679,
2.701106071472168
],
[
0.3868600130081177,
2.693005084991455,
0.1754560023546219
],
[
0.30795198678970337,
2.9048190116882324,
2.712662935256958
],
[
2.6900289058685303,
0.35934001207351685,
0.21882599592208862
],
[
2.698369026184082,
0.2930159866809845,
2.796644926071167
],
[
2.8746390342712402,
2.7481861114501953,
0.26660799980163574
],
[
3.0421528816223145,
2.945336103439331,
2.7018280029296875
],
[
1.5357680320739746,
1.568207025527954,
1.4943369626998901
],
[
1.722038984298706,
1.8032610416412354,
3.926677942276001
],
[
1.6921650171279907,
4.202412128448486,
1.5012240409851074
],
[
1.7850509881973267,
4.157076835632324,
4.001759052276611
],
[
4.381590843200684,
1.7780359983444214,
1.535465955734253
],
[
4.16418981552124,
1.6633319854736328,
4.0363311767578125
],
[
4.054707050323486,
4.247803211212158,
1.5075750350952148
],
[
4.2462639808654785,
4.160398960113525,
4.064773082733154
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12588093006324456753142760551249242140852377667869593092035336505638511732696416894381135449835418904073491826128029358042034517192001429709547275728667563
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.2976410388946533,
1.7226382493972778,
-0.5997267961502075
],
[
-1.388309359550476,
-2.576202392578125,
2.329216718673706
],
[
-2.38042950630188,
4.8063225746154785,
0.17427216470241547
],
[
-0.47304093837738037,
3.0733933448791504,
1.3732177019119263
],
[
3.524519681930542,
-1.2177097797393799,
0.27003443241119385
],
[
4.322047233581543,
0.0827580988407135,
-0.8300364017486572
],
[
1.7961125373840332,
3.1790595054626465,
2.7386574745178223
],
[
-1.7091857194900513,
-1.3090009689331055,
0.19656415283679962
],
[
0.4690462648868561,
0.07089181989431381,
0.9769210815429688
],
[
-2.768317937850952,
-3.8858642578125,
-2.2501652240753174
],
[
-2.4050426483154297,
-0.16690212488174438,
-0.7179617881774902
],
[
-3.4905006885528564,
0.5099595785140991,
0.5144855976104736
],
[
-2.1622846126556396,
-4.573630332946777,
-1.2694118022918701
],
[
2.3275136947631836,
-3.301046133041382,
-1.0877059698104858
],
[
2.928097724914551,
2.3448638916015625,
-1.363595962524414
],
[
0.11390279233455658,
1.2406505346298218,
-0.45488879084587097
]
] | null |
[
[
88.0965576171875,
0.749347984790802,
-2.2728168964385986
],
[
0.749347984790802,
87.24002838134766,
0.1899220049381256
],
[
-2.2728168964385986,
0.1899220049381256,
94.0258560180664
]
] | true | null | null | -43.938942 | null | 3.548066 | 5.366335 |
{"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
| 2024-08-16T15:16:05 |
6724648573872186075076906328710402686095062047164837681715974129836675274300015079684376539405165516414397768223577172404717805579061770575334301695510978
|
PO_6724648573872186075076906
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_5_8"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6424088503416358065683531783330308613509737296588511882766838242064501408706638778913625127738357241795265448547778277533170925879151898462471436998615330
|
CO_6424088503416358065683531
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.1479099988937378,
0.17923499643802643,
0.039760999381542206
],
[
0.14359000325202942,
0.20313000679016113,
2.9096438884735107
],
[
0.10686600208282471,
2.92999005317688,
0.07107499986886978
],
[
0.14072899520397186,
2.893826961517334,
2.93607497215271
],
[
2.904172897338867,
0.13280999660491943,
0.04910299926996231
],
[
2.8888509273529053,
0.11914800107479095,
2.947221040725708
],
[
2.8875350952148438,
2.867872953414917,
0.03139299899339676
],
[
2.906630039215088,
2.9217190742492676,
2.9049859046936035
],
[
1.4591809511184692,
1.4907829761505127,
1.5064400434494019
],
[
1.5094820261001587,
1.4912480115890503,
4.339472770690918
],
[
1.5385559797286987,
4.28374719619751,
1.5005120038986206
],
[
1.483309030532837,
4.336681842803955,
4.33381986618042
],
[
4.297182083129883,
1.5250519514083862,
1.4667489528656006
],
[
4.267029762268066,
1.5346390008926392,
4.321746826171875
],
[
4.268767833709717,
4.255329132080078,
1.4982340335845947
],
[
4.244091033935547,
4.263312816619873,
4.351863861083984
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9053799581054878582953165462688078073862310307519725825934805325934594261997854654205266908577824451688494294547290163469791365595111693608836734327151720
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.9994734525680542,
1.7825626134872437,
0.08328420668840408
],
[
1.8702247142791748,
1.3528140783309937,
0.10775112360715866
],
[
2.469130754470825,
-0.6686279773712158,
-0.6481075882911682
],
[
2.087653160095215,
-0.029304329305887222,
-0.14851176738739014
],
[
-0.5021003484725952,
1.9856479167938232,
0.09449276328086853
],
[
-0.05907021835446358,
2.4792635440826416,
-0.6052517294883728
],
[
-0.8308088779449463,
-0.27540072798728943,
0.10462112724781036
],
[
-0.8578527569770813,
-0.9658561944961548,
0.08474241197109222
],
[
1.4710532426834106,
1.012930989265442,
-0.289129376411438
],
[
0.6512812972068787,
1.2395458221435547,
0.24671949446201324
],
[
-0.043866898864507675,
-1.983825445175171,
-0.31073418259620667
],
[
0.5359781384468079,
-2.825284719467163,
0.4554574191570282
],
[
-2.7125656604766846,
0.44055113196372986,
0.23184141516685486
],
[
-2.0217936038970947,
0.36641860008239746,
0.6396756172180176
],
[
-2.28239107131958,
-1.7983471155166626,
-0.06200556084513664
],
[
-1.776749610900879,
-2.114856004714966,
0.01607160083949566
]
] | null |
[
[
50.396854400634766,
0.537684977054596,
-0.4241270124912262
],
[
0.537684977054596,
50.55036544799805,
-0.0634080022573471
],
[
-0.4241270124912262,
-0.0634080022573471,
54.128604888916016
]
] | true | null | null | -52.704273 | null | 2.201969 | 2.91152 |
{"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
| 2024-08-16T14:14:16 |
9672751581811867488687780117190046465202207577982488071238582794702377335367577099099438132323729932901260206959446032046065732004530337636250961718712076
|
PO_9672751581811867488687780
|
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
MD_8629312491804937715709257
| null |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_3_19"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
3245318436022707757689852287270525837359534160173679820479753149163417717287911271382711957654161599309410060132991507475726886071018427110686644196374277
|
CO_3245318436022707757689852
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
7.155320167541504
]
] |
[
[
0.37551000714302063,
0.2174540013074875,
6.690536022186279
],
[
0.3334699869155884,
0.2598620057106018,
2.8712689876556396
],
[
0.3010590076446533,
2.849065065383911,
6.798586845397949
],
[
0.26489800214767456,
3.001678943634033,
2.919080972671509
],
[
2.9866480827331543,
0.26554200053215027,
6.81820821762085
],
[
2.9346020221710205,
0.3644320070743561,
2.929666042327881
],
[
2.8747549057006836,
2.920644998550415,
6.882640838623047
],
[
2.8656399250030518,
2.9183669090270996,
2.887547016143799
],
[
1.554563045501709,
1.592890977859497,
1.303799033164978
],
[
1.5490070581436157,
1.711238980293274,
4.430385112762451
],
[
1.5835089683532715,
4.254394054412842,
1.3603739738464355
],
[
1.555616021156311,
4.377025127410889,
4.690744876861572
],
[
4.215861797332764,
1.5168169736862183,
1.2584069967269897
],
[
4.199213027954102,
1.5872230529785156,
4.569129943847656
],
[
4.155776023864746,
4.187047958374023,
1.3827450275421143
],
[
4.144472122192383,
4.191788196563721,
4.715287208557129
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3018739660068854372462786380512332273791450799533022317344344707466945068165076323513330977335411499443679423580316714100181674399500083796326451885078798
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.4266372323036194,
-0.059653278440237045,
-0.4383867084980011
],
[
-0.9354034066200256,
-0.11228150129318237,
0.7281977534294128
],
[
-0.4311305582523346,
0.34964078664779663,
-0.9025511145591736
],
[
-0.6839324235916138,
-0.15069414675235748,
0.34942248463630676
],
[
-0.25061190128326416,
-0.31035053730010986,
-1.1278115510940552
],
[
-0.032229870557785034,
-0.8971280455589294,
0.3382169008255005
],
[
0.16294912993907928,
0.07716791331768036,
-1.3448243141174316
],
[
0.3939076364040375,
0.24591828882694244,
0.6295415163040161
],
[
0.01694081909954548,
-0.1327642798423767,
-0.35460153222084045
],
[
-0.0807177871465683,
-0.3626708686351776,
1.8501081466674805
],
[
-0.019645530730485916,
0.32530081272125244,
-0.8972576856613159
],
[
0.062471210956573486,
-0.1858111470937729,
0.5153998732566833
],
[
0.7284567952156067,
0.36809486150741577,
0.04023629054427147
],
[
0.39917099475860596,
0.024928739294409752,
0.9747107028961182
],
[
0.7901094555854797,
0.5898522138595581,
-0.7671339511871338
],
[
0.3023698925971985,
0.23685972392559052,
0.4084203839302063
]
] | null |
[
[
-3.688344955444336,
0.2894439995288849,
0.570114016532898
],
[
0.2894439995288849,
-3.839148998260498,
-1.346809983253479
],
[
0.570114016532898,
-1.346809983253479,
-3.2405428886413574
]
] | true | null | null | -57.688038 | null | 0.962194 | 1.887047 |
{"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
| 2024-08-16T15:10:19 |
6947043358516303539780672832993666098080468922907986791143877472565835735917493722980014327407160641844865781254412345392669677503965455921901645657323923
|
PO_6947043358516303539780672
|
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
MD_9023465436536084198450125
| null |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_4_17"
] |
[
"DS_dc3o40aou2le_0"
] | 2023-12-01T22:53:03 |
6297756972394862643711427058217871670641801093344473998417583080822711289243296024707911229181500351348895336467577182449088797252865953625278783144445464
|
CO_6297756972394862643711427
|
23-Single-Element-DNPs_RSCDD_2023-Cu
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Cu 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.
|
[
"Cu"
] | 1 | 3,365 | 3,366 | 96,568 | 0 | 3,365 | 0 | 3,365 | 0 | 3,365 | -78.97025 | 1,825.396006 | 0 | 2023-12-01T17:53:36 |
[
[
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/e0a72dd8
|
1904220718645702242283324793911551556742926495325235318604771290466389663335733339960140142842103190611994596330904809742090687846811396541628615785215145
|
DS_dc3o40aou2le_0
|
23-Single-Element-DNPs_RSCDD_2023-Cu__Andolina-Saidi__DS_dc3o40aou2le_0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.