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
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ -2.878993034362793, 0, -9.596641540527344 ] ]
[ [ 0.004863999783992767, 0.8577179908752441, -3.608215093612671 ], [ 0.04634200036525726, 0.8038219809532166, -8.383522033691406 ], [ 2.912297010421753, 0.8808730244636536, -3.5603079795837402 ], [ 2.949582099914551, 0.8576139807701111, -8.364941596984863 ], [ 0.01772399991750717, 5.920731067657471, -3.597640037536621 ], [ 0.037668999284505844, 5.980010032653809, -8.402752876281738 ], [ 2.970844030380249, 5.960864067077637, -3.5816569328308105 ], [ 2.9086320400238037, 5.91428279876709, -8.364877700805664 ], [ 1.4429270029067993, 1.7204350233078003, -1.218214988708496 ], [ 1.449931025505066, 1.6394239664077759, -6.004799842834473 ], [ 4.422699928283691, 1.7108190059661865, -1.1915669441223145 ], [ -1.4330899715423584, 1.7550029754638672, -6.014565944671631 ], [ 1.501531958580017, 6.813821792602539, -1.238281011581421 ], [ 1.5039169788360596, 6.83043098449707, -6.01214599609375 ], [ 4.465575218200684, 6.822281837463379, -1.2212740182876587 ], [ -1.5036649703979492, 6.9112629890441895, -5.9695539474487305 ], [ 1.4825949668884277, 3.361862897872925, -3.66919207572937 ], [ 1.4747990369796753, 3.328277111053467, -8.342076301574707 ], [ 4.377920150756836, 3.3582980632781982, -3.575618028640747 ], [ -1.4284460544586182, 3.3287971019744873, -8.34648609161377 ], [ 1.4307630062103271, 8.48149299621582, -3.57586407661438 ], [ 1.4545600414276123, 8.53156852722168, -8.38537883758545 ], [ 4.431886196136475, 8.461424827575684, -3.589081048965454 ], [ -1.5033249855041504, 8.538226127624512, -8.416494369506836 ], [ -0.06769300252199173, 4.331812858581543, -1.2377300262451172 ], [ 0.017588000744581223, 4.316893100738525, -6.059156894683838 ], [ 2.9727489948272705, 4.300356864929199, -1.195762038230896 ], [ 2.9673900604248047, 4.301158905029297, -6.0165019035339355 ], [ 0.013167000375688076, 9.408156394958496, -1.1943049430847168 ], [ -0.013590999878942966, 9.413515090942383, -5.994510173797607 ], [ 2.961061954498291, 9.392084121704102, -1.1945860385894775 ], [ 2.973162889480591, 9.41899299621582, -6.019134044647217 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10264137083078556462686175840744413890686311330389692624715733384581415703233939448192605507532671484416238194152228910920415198166410443452042437088644062
1
VASP
DFT-PBE
null
[ [ -0.18068209290504456, -0.13576580584049225, 0.06015058979392052 ], [ -0.2112775295972824, 0.06262043118476868, -0.1727256029844284 ], [ 0.17394353449344635, -0.31918179988861084, -0.1751611977815628 ], [ 0.1651059240102768, -0.07914043962955475, -0.1691850870847702 ], [ -0.018332619220018387, -0.015182419680058956, -0.21156975626945496 ], [ -0.24980099499225616, -0.025712769478559494, -0.0456717312335968 ], [ -0.05725304037332535, -0.11444783955812454, -0.13040204346179962 ], [ 0.3213708996772766, 0.0882197767496109, -0.19283561408519745 ], [ 0.04875238984823227, 0.14272458851337433, 0.16694484651088715 ], [ 0.21734145283699036, 0.2791709005832672, 0.10509227216243744 ], [ -0.040738899260759354, 0.03769630938768387, 0.04214166849851608 ], [ -0.2050648033618927, -0.10259562730789185, 0.22250810265541077 ], [ -0.06276973336935043, 0.0631927028298378, 0.26379531621932983 ], [ -0.14399433135986328, 0.11287059634923935, 0.14463363587856293 ], [ -0.09335775673389435, 0.19092191755771637, 0.16139738261699677 ], [ 0.17702612280845642, -0.2652723491191864, -0.182886004447937 ], [ -0.14713768661022186, 0.2362477034330368, 0.15625329315662384 ], [ 0.12024818360805511, 0.22425922751426697, -0.24446992576122284 ], [ 0.19434748589992523, 0.1690688282251358, -0.16581903398036957 ], [ -0.1415599137544632, 0.3040868043899536, -0.40707927942276 ], [ 0.18225835263729095, 0.15720662474632263, -0.1618049293756485 ], [ 0.12632732093334198, -0.11516602337360382, -0.05623767897486687 ], [ -0.09881200641393661, 0.32318708300590515, 0.029696760699152946 ], [ 0.06915030628442764, -0.17902356386184692, 0.015353909693658352 ], [ 0.33009281754493713, -0.35196709632873535, 0.22637854516506195 ], [ -0.0563727505505085, -0.02200249955058098, 0.2927301526069641 ], [ -0.27193382382392883, -0.17708945274353027, 0.08378717303276062 ], [ 0.04100019112229347, -0.12064199894666672, 0.1435370147228241 ], [ -0.10311678797006607, -0.05402375012636185, -0.023074060678482056 ], [ 0.03193090856075287, -0.20054352283477783, 0.06762640923261642 ], [ -0.03402477130293846, -0.05980378016829491, -0.06686712801456451 ], [ -0.08446232229471207, -0.05236373096704483, 0.22420324385166168 ] ]
null
[ [ -4.212605953216553, -0.43834298849105835, -0.059186000376939774 ], [ -0.43834298849105835, -6.033599853515625, -0.2852259874343872 ], [ -0.059186000376939774, -0.2852259874343872, -2.295137882232666 ] ]
true
null
null
-86.59182
null
0.277265
0.533
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:48:09
7118494039238010407290448786232806078635098546201617200872514032410161315705671093748204927335652435904121489717417599542892760586504596621633145310124818
PO_7118494039238010407290448
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_10_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9417104158118208201824299362705367334407677015278261354871735728205713673823498635009899763288869825850686409494476454602179026030160907071885281491610922
CO_9417104158118208201824299
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 7.1682000160217285 ] ]
[ [ 0.0015960000455379486, 0.03687499836087227, 7.118250846862793 ], [ 0.08312699943780899, 5.444328784942627, 2.7553300857543945 ], [ 5.4267778396606445, 2.838149070739746, 0.04529799893498421 ], [ 5.495964050292969, 2.7896440029144287, 2.792952060699463 ], [ 2.782496929168701, 5.449242115020752, 7.13936185836792 ], [ 2.823859930038452, 0.048562001436948776, 2.7174129486083984 ], [ 2.7814040184020996, 2.7686591148376465, 0.0031840000301599503 ], [ 2.6607749462127686, 2.6805410385131836, 2.792609930038452 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
456091286261702474472684445764966835968422838821871170569512832014354700555939926562644437449701010514730872723845912169000408798551529680378277726075215
1
VASP
DFT-PBE
null
[ [ 0.12703244388103485, 0.2729867696762085, -0.00371859990991652 ], [ -0.001536539988592267, 0.4815480709075928, -0.021037500351667404 ], [ 0.5288934111595154, -0.1595654934644699, -0.09661941975355148 ], [ -0.435313880443573, -0.5129220485687256, 0.13526298105716705 ], [ -0.1095714196562767, 0.31572437286376953, -0.12532112002372742 ], [ 0.16331864893436432, -0.5862391591072083, 0.0997835025191307 ], [ -0.5614297986030579, -0.4103285074234009, -0.01931297965347767 ], [ 0.288226455450058, 0.5993123650550842, 0.030866699293255806 ] ]
null
[ [ -1.4878259897232056, -0.005493000149726868, 0.049104999750852585 ], [ -0.005493000149726868, -1.1441149711608887, -0.059450000524520874 ], [ 0.049104999750852585, -0.059450000524520874, -1.8970719575881958 ] ]
true
null
null
-17.233095
null
0.545646
0.695662
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:37:25
7369497323108932016573657075397847417132139594733893948489862232224037618855393441296906473123706888105252542018028090928551762010081192718036678023003032
PO_7369497323108932016573657
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_elastic_B222_dist03_4_14" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8043642561791803664779433736122984909056327201372069869795514921376171189297887722226198699272860485383326659957543573207778820234975408795075785222951078
CO_8043642561791803664779433
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ -1.7715890407562256, 5.9052958488464355, 0 ], [ 0, 0, 9.596641540527344 ] ]
[ [ 1.9424539804458618, 0.7654240131378174, 3.731610059738159 ], [ 2.548429012298584, 0.6805279850959778, 8.49422836303711 ], [ 0.73860102891922, 3.1101250648498535, 3.689291000366211 ], [ 2.0150840282440186, 3.786659002304077, 8.448013305664062 ], [ 5.669495105743408, 4.348893165588379, 3.991147041320801 ], [ 6.501216888427734, 5.16203498840332, 8.268210411071777 ], [ 6.745543956756592, 1.5020240545272827, 3.8569600582122803 ], [ 7.280105113983154, 1.7975050210952759, 8.261136054992676 ], [ 4.991052150726318, 1.3187910318374634, 1.3082640171051025 ], [ 4.140556812286377, 1.0174109935760498, 5.743825912475586 ], [ 4.178101062774658, 4.028977870941162, 1.1362069845199585 ], [ 3.823754072189331, 4.1136980056762695, 6.112039089202881 ], [ 9.29939079284668, 2.690551996231079, 0.9267150163650513 ], [ 9.116000175476074, 2.2048940658569336, 5.917677879333496 ], [ -1.2676260471343994, 5.348095893859863, 1.2292170524597168 ], [ 8.543566703796387, 5.486695766448975, 5.734302043914795 ], [ 2.667840003967285, 5.271462917327881, 3.581995964050293 ], [ 3.62125301361084, 5.707448959350586, 8.290362358093262 ], [ 3.7775940895080566, 2.627346992492676, 3.453382968902588 ], [ 4.726072788238525, 2.4543490409851074, 8.458941459655762 ], [ 9.260997772216797, 0.7652419805526733, 3.573806047439575 ], [ -0.17896300554275513, 1.4283310174942017, 8.475873947143555 ], [ 8.275001525878906, 4.004652976989746, 3.399405002593994 ], [ -1.0621869564056396, 4.3699631690979, 8.129332542419434 ], [ 8.114100456237793, 0.3794960081577301, 1.1762479543685913 ], [ 7.251121997833252, 0.227961003780365, 5.986839771270752 ], [ 6.913739204406738, 3.3556509017944336, 1.1498559713363647 ], [ 6.5827178955078125, 3.2080729007720947, 6.14210319519043 ], [ 1.9570109844207764, 2.0743069648742676, 1.144476056098938 ], [ 1.4811509847640991, 1.953678011894226, 6.389766216278076 ], [ 1.32527494430542, 4.799068927764893, 1.2406569719314575 ], [ 0.6804620027542114, 4.495391845703125, 6.104313850402832 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3418263870016836142401703254298602675548185588773845415853407065273527519841421148006339329820454725002744141952043017210863840097053425559408628856791367
1
VASP
DFT-PBE
null
[ [ -0.2147284895181656, -1.6146740913391113, 0.02831966057419777 ], [ 0.45181405544281006, -0.760276734828949, 0.05471708998084068 ], [ -0.20372000336647034, 0.6256723403930664, -0.3578735888004303 ], [ -0.779398500919342, -1.3877493143081665, -0.04281714931130409 ], [ -0.13201594352722168, 0.8098751306533813, -1.467522144317627 ], [ 0.03232179954648018, -1.1539993286132812, 0.34046563506126404 ], [ -1.2881277799606323, 0.7889128923416138, -1.4704504013061523 ], [ 0.7822069525718689, 0.552208662033081, 0.9759393930435181 ], [ 0.10025566071271896, -0.9557933211326599, 0.2551240026950836 ], [ 0.3167130947113037, 0.16105400025844574, 0.6397795081138611 ], [ -0.19904032349586487, 0.8505961894989014, -0.13902366161346436 ], [ -0.9532153606414795, -1.1313161849975586, -0.2471022754907608 ], [ 1.937629222869873, 0.4443581998348236, 1.142467975616455 ], [ -0.29365938901901245, 0.8369095325469971, -0.15164023637771606 ], [ -0.14823052287101746, 1.431929588317871, -0.5006533265113831 ], [ -0.957796037197113, 0.09227123856544495, 0.28387776017189026 ], [ 0.4974270761013031, 0.04576687142252922, 0.018919270485639572 ], [ 0.7039681673049927, 0.810647189617157, 0.4371112585067749 ], [ -0.14028173685073853, -0.2057293802499771, 0.21921704709529877 ], [ -0.6823641657829285, 1.0595691204071045, -0.6143124103546143 ], [ 0.5824264883995056, 0.3151320517063141, -0.4932084083557129 ], [ 0.5678552985191345, -0.8169167041778564, -0.5346271991729736 ], [ 0.63542240858078, -0.81008380651474, 0.806064248085022 ], [ -0.09522657841444016, -0.5123570561408997, 0.7812829613685608 ], [ -1.2581268548965454, -0.6389628052711487, -0.008395539596676826 ], [ 0.24634434282779694, 0.04235437884926796, 0.7255880832672119 ], [ -1.9160465002059937, 0.26062071323394775, -0.2588491439819336 ], [ -0.23738673329353333, 0.14475293457508087, 0.2760588526725769 ], [ -0.009482280351221561, -0.23087941110134125, 0.4102587401866913 ], [ 1.1804007291793823, -0.25278958678245544, -0.8417059779167175 ], [ 0.22839993238449097, 0.4398753046989441, 0.260315477848053 ], [ 1.2456555366516113, 0.7572671175003052, -0.5270429253578186 ] ]
null
[ [ 18.253408432006836, -1.9702750444412231, 0.631738007068634 ], [ -1.9702750444412231, 15.000219345092773, 0.549045979976654 ], [ 0.631738007068634, 0.549045979976654, 15.293048858642578 ] ]
true
null
null
-81.726501
null
1.162992
2.292835
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:11:08
7362642524672024395270318044438680357777259637242121446695977536936557291929542550128325663576328445871344478312754825957773786042451405862419060421028578
PO_7362642524672024395270318
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_7_1260_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7355288027732828122156969891293568719304153961367266881155460052554691114783515950038840523116438279531955196249349082962280739718135822640001275015659548
CO_7355288027732828122156969
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ -5.678225040435791, 0, 18.927417755126953 ] ]
[ [ 0.020822999998927116, 0.07078800350427628, 4.6804680824279785 ], [ 0.10474500060081482, -0.04565799981355667, 14.196521759033203 ], [ 1.3681089878082275, 2.646949052810669, 4.79279088973999 ], [ -1.4491959810256958, -2.456281900405884, 14.242530822753906 ], [ 1.4857549667358398, -2.567507028579712, 4.7028679847717285 ], [ -1.3733429908752441, 2.5898690223693848, 14.154678344726562 ], [ 2.946291923522949, 0.05935699865221977, 4.734233856201172 ], [ -3.0071969032287598, -0.04416799917817116, 14.2368803024292 ], [ 0.06380899995565414, -0.03088800050318241, 18.911680221557617 ], [ -0.0554720014333725, -0.20437699556350708, 9.465900421142578 ], [ 1.4421249628067017, 2.475790023803711, 0.04294700175523758 ], [ -1.372871994972229, -2.462934970855713, 9.45411491394043 ], [ -1.2641849517822266, 2.4538071155548096, 18.888797760009766 ], [ -1.3716360330581665, 2.491947889328003, 9.454429626464844 ], [ -2.6989951133728027, -0.055865999311208725, 18.9226131439209 ], [ 2.8453640937805176, 0.15134400129318237, 9.550477027893066 ], [ 1.4657609462738037, -0.9020980000495911, 6.903281211853027 ], [ -4.377505779266357, -0.9703440070152283, 16.663549423217773 ], [ -0.1252249926328659, -3.4325499534606934, 7.1194682121276855 ], [ -2.808640956878662, 1.5513269901275635, 16.64542579650879 ], [ -0.11573100090026855, 1.6241919994354248, 7.12973690032959 ], [ -2.9313299655914307, -3.2971270084381104, 16.547758102416992 ], [ -1.4545409679412842, -0.9280480146408081, 7.095582962036133 ], [ -1.4965740442276, -0.7632250189781189, 16.4814395904541 ], [ 1.306077003479004, 0.9503099918365479, 2.307163953781128 ], [ 1.4927899837493896, 0.9240679740905762, 11.724255561828613 ], [ 2.9649460315704346, 3.391279935836792, 2.4037458896636963 ], [ 0.0352570004761219, -1.6429940462112427, 11.823237419128418 ], [ 2.935774087905884, -1.6464509963989258, 2.406148910522461 ], [ -0.022662000730633736, 3.402385950088501, 11.86071491241455 ], [ 4.370532035827637, 0.8250070214271545, 2.4021689891815186 ], [ -1.40208101272583, 0.8843240141868591, 11.820494651794434 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9887175366811135437486269175556449248727635601080752407457418416863368883051198330457696656851570454859964988164533950255779700878302305926803932532617797
1
VASP
DFT-PBE
null
[ [ 0.14887243509292603, -0.27543631196022034, 0.2485056072473526 ], [ -0.61702960729599, 0.48303043842315674, -0.023534240201115608 ], [ 0.5499436855316162, -0.5210508108139038, -0.278611958026886 ], [ 0.3488446772098541, -0.38476353883743286, -0.20806682109832764 ], [ -0.4152697026729584, 0.279432475566864, 0.025441769510507584 ], [ -0.5039422512054443, -0.8636032938957214, 0.267563134431839 ], [ -0.344288170337677, 0.15246857702732086, -0.20123650133609772 ], [ 0.686227023601532, 0.7548282146453857, -0.26082706451416016 ], [ 0.43625882267951965, -0.15903690457344055, -0.0028648499865084887 ], [ 0.5224460363388062, 1.2428518533706665, -0.29276204109191895 ], [ 0.22495530545711517, 0.11715836822986603, -0.41979753971099854 ], [ -0.9445346593856812, -0.45567548274993896, 0.0432899184525013 ], [ -0.35209739208221436, 0.2545986473560333, 0.758891761302948 ], [ 0.10917730629444122, 0.15749576687812805, -0.04371039941906929 ], [ -0.655925989151001, 0.008629539981484413, 0.38644737005233765 ], [ 0.3651074171066284, -0.8874852657318115, -0.6707525849342346 ], [ -0.21744544804096222, 0.04399842023849487, 0.8144571185112 ], [ -0.24463419616222382, 0.686272919178009, -0.3691313862800598 ], [ 0.34583327174186707, 0.06269218027591705, -0.16347089409828186 ], [ -0.8590324521064758, 0.709537923336029, -0.4186099171638489 ], [ 0.2518703043460846, -0.19103841483592987, -0.003018080024048686 ], [ 0.79807448387146, -0.577978789806366, -0.17983399331569672 ], [ -0.19449540972709656, 0.4342246949672699, 0.16184669733047485 ], [ 0.6768152117729187, -0.7444112300872803, 0.2755448818206787 ], [ 0.858341634273529, -0.4307987689971924, 0.2997761368751526 ], [ -0.3421865999698639, -0.010651979595422745, 0.7947205901145935 ], [ -0.11319886893033981, -0.20040543377399445, -0.18772535026073456 ], [ -0.08714354038238525, -0.09710472822189331, 0.24493668973445892 ], [ -0.27999386191368103, 0.29601895809173584, -0.21628311276435852 ], [ 0.3657137453556061, 0.1335076540708542, -0.3150256276130676 ], [ -0.4533352851867676, 0.1585196554660797, -0.34519562125205994 ], [ -0.06406620889902115, -0.17616860568523407, 0.2788436710834503 ] ]
null
[ [ 12.63959789276123, -0.8115350008010864, -1.1061960458755493 ], [ -0.8115360140800476, 9.963351249694824, 0.2285500019788742 ], [ -1.1061960458755493, 0.2285500019788742, 15.105566024780273 ] ]
true
null
null
-85.667816
null
0.699734
1.379616
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:45:29
12465572512242588697192927002678360448239692497124554425545700379129541391218709104114827096954843614343785752587407252115965146464866752192362691276292580
PO_1246557251224258869719292
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_11_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7585388814337741185815342191959244084044001815218901259416748611499033553156842697859982124778887236087995318345669430462577239703101273871733603981788706
CO_7585388814337741185815342
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 3.859800100326538, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.39735299348831177, 1.5057040452957153, 0.629393994808197 ], [ 0.4343700110912323, 4.105660915374756, 3.498512029647827 ], [ 0.40148401260375977, 4.246604919433594, 0.6942049860954285 ], [ 0.4152730107307434, 1.2484580278396606, 3.422358989715576 ], [ 2.3455379009246826, 0.07320400327444077, 4.844326972961426 ], [ 2.373595952987671, 5.404701232910156, 2.025186061859131 ], [ 2.3375580310821533, 2.7988879680633545, 4.825273036956787 ], [ 2.3228280544281006, 2.672785997390747, 2.1167490482330322 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11765160214939152965166404828402596235472188914510856807093187032493356496701618273072681392638168293307099240671598053545019321673768064979514046422566173
1
VASP
DFT-PBE
null
[ [ 0.1440405696630478, -0.48040637373924255, 0.5786846280097961 ], [ -0.20823784172534943, -0.4258386194705963, -0.4316595792770386 ], [ 0.27882206439971924, -0.7460618019104004, 0.033849019557237625 ], [ 0.0022445200011134148, 0.8653398752212524, -0.29753831028938293 ], [ -0.07084178924560547, -0.3491547405719757, -0.25562503933906555 ], [ -0.38577359914779663, 0.7264285683631897, 0.5592378377914429 ], [ 0.06314743310213089, 0.15335191786289215, 0.08176659047603607 ], [ 0.1766689121723175, 0.2560860812664032, -0.26868903636932373 ] ]
null
[ [ 23.228891372680664, -0.23051699995994568, -0.003662999952211976 ], [ -0.23051699995994568, 22.956321716308594, -0.07720299810171127 ], [ -0.003662999952211976, -0.07720299810171127, 23.131681442260742 ] ]
true
null
null
-19.443901
null
0.643529
0.994619
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:56:36
2928733348291378009996419702136514820718293081541245569188812516238235772643138136242549493986517441497090622099023511431953865539316098154971752698563816
PO_2928733348291378009996419
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_1_315_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10774484356689307209877798303613995146544287738054434028652394441712317651141404585444910478332062411727209784963605048015804862481549609353068927852567857
CO_1077448435668930720987779
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 2.1304259300231934, 2.1390628814697266, 8.309871673583984 ], [ 8.334924697875977, 2.1197469234466553, 2.129775047302246 ], [ 2.1142570972442627, 8.3368558883667, 2.1389379501342773 ], [ 4.168603897094727, 0.01020899973809719, 0.007021999917924404 ], [ 6.26136589050293, 2.076416015625, 8.335596084594727 ], [ 4.184072971343994, 2.098436117172241, 2.078187942504883 ], [ 6.261651039123535, 0.006178999785333872, 2.0864360332489014 ], [ 8.323593139648438, 4.158995151519775, 0.00688599981367588 ], [ 2.0726280212402344, 6.250884056091309, 8.337799072265625 ], [ 8.330071449279785, 6.221207141876221, 2.0869739055633545 ], [ 2.082953929901123, 4.162703990936279, 2.0926239490509033 ], [ 4.18588399887085, 4.178781032562256, 8.338373184204102 ], [ 6.221912860870361, 6.2005438804626465, 0.011106000281870365 ], [ 4.1800618171691895, 6.249168872833252, 2.084542989730835 ], [ 6.268064022064209, 4.161285877227783, 2.081866979598999 ], [ 8.329656600952148, 0.0243539996445179, 4.184980869293213 ], [ 2.08758807182312, 2.075921058654785, 4.139502048492432 ], [ 8.339296340942383, 2.063530921936035, 6.270317077636719 ], [ 2.0661990642547607, 8.329468727111816, 6.2586588859558105 ], [ 4.1874098777771, 8.318461418151855, 4.183844089508057 ], [ 6.237752914428711, 2.078105926513672, 4.173651218414307 ], [ 4.16172981262207, 2.0965120792388916, 6.254047870635986 ], [ 6.211740016937256, 0.006657000165432692, 6.209527969360352 ], [ 8.329917907714844, 4.183520793914795, 4.158143043518066 ], [ 2.0602591037750244, 6.270849227905273, 4.160339832305908 ], [ 0.02710000053048134, 6.223564147949219, 6.195026874542236 ], [ 2.092664957046509, 4.174489974975586, 6.260471820831299 ], [ 4.175257205963135, 4.174866199493408, 4.16766881942749 ], [ 6.259637832641602, 6.256862163543701, 4.176307201385498 ], [ 4.164601802825928, 6.258941173553467, 6.260623931884766 ], [ 6.257936000823975, 4.1659650802612305, 6.261160850524902 ], [ 0.6508100032806396, 0.6488419771194458, 0.6379809975624084 ], [ 7.699972152709961, 7.718610763549805, 7.701748847961426 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11469572668387109034264962258647517159114929566351283295646271458951739893639548636028562476459009148451725370769129181863985550173932555458975854623491315
1
VASP
DFT-PBE
null
[ [ 4.557348251342773, 4.556246757507324, -2.00154709815979 ], [ -2.168912887573242, 4.715473175048828, 4.7574052810668945 ], [ 4.7390313148498535, -2.175731658935547, 4.727035045623779 ], [ -0.013741930015385151, -0.047689370810985565, -0.013094579800963402 ], [ -0.02813076041638851, -0.0024812701158225536, 0.009357740171253681 ], [ -0.0033148499205708504, -0.021055249497294426, 0.04435309022665024 ], [ 0.002854479942470789, -0.047838591039180756, -0.02293781004846096 ], [ 0.08380065858364105, 0.019644640386104584, -0.06878355890512466 ], [ 0.02353077009320259, 0.017265280708670616, 0.059078361839056015 ], [ 0.027296949177980423, 0.17424994707107544, -0.02742156945168972 ], [ 0.07450321316719055, 0.08217424154281616, -0.01670815981924534 ], [ -0.06339854747056961, -0.02762703038752079, 0.019474459812045097 ], [ -4.284635066986084, -4.309558391571045, 1.895872950553894 ], [ -0.05386409908533096, -0.028618099167943, 0.062135498970746994 ], [ -0.13729824125766754, -0.004404599778354168, 0.09440638870000839 ], [ 0.003078100038692355, -0.07465469092130661, -0.0837867334485054 ], [ 0.061778079718351364, 0.08286683261394501, 0.2096415013074875 ], [ 0.018126359209418297, 0.12052395939826965, -0.07521171122789383 ], [ 0.10234621912240982, 0.05814826115965843, -0.007460420019924641 ], [ -0.11235988140106201, 0.06590928137302399, -0.0752229392528534 ], [ -0.009289910085499287, 0.11664815247058868, 0.004187480080872774 ], [ 0.008478369563817978, 0.002026089932769537, -0.09010926634073257 ], [ -4.691165447235107, 2.002882957458496, -4.616029262542725 ], [ 0.03640789911150932, -0.12803560495376587, 0.10488361865282059 ], [ 0.18091611564159393, -0.11992496252059937, 0.001938579953275621 ], [ 1.800709843635559, -4.220129489898682, -4.094573974609375 ], [ 0.0037795999087393284, -0.010077949613332748, -0.14204998314380646 ], [ -0.03237821161746979, 0.01684306003153324, 0.01199290994554758 ], [ -0.046600591391325, -0.053275950253009796, -0.0662996917963028 ], [ -0.046545591205358505, -0.04937681928277016, -0.0372590497136116 ], [ -0.013569819740951061, -0.03411848098039627, -0.08425720036029816 ], [ -3.4163506031036377, -3.5830583572387695, -3.8383588790893555 ], [ 3.397827386856079, 2.90694522857666, 3.35878324508667 ] ]
null
[ [ 31.60543441772461, 6.253663063049316, 7.0274481773376465 ], [ 6.253663063049316, 31.3055362701416, 5.961442947387695 ], [ 7.02744722366333, 5.961442947387695, 32.35554504394531 ] ]
true
null
null
-80.122742
null
1.66223
7.040794
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:11:24
1299752151582633780401223907206791277826741530658693959907857478321372816540490689358236974546870010100773424018555270927079621122744925001102947934705365
PO_1299752151582633780401223
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_db111_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1196292102364942085271252243350658672745540686381874642870727128868210266214655639301518657956622241005980441400803977894572956434273310333224264284136424
CO_1196292102364942085271252
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -4.168888092041016, 0 ], [ 2.9111320972442627, 5.915567874908447, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.008615000173449516, -0.003944000229239464, 4.723437786102295 ], [ 0.01802399940788746, -0.016335999593138695, 14.192605972290039 ], [ 1.4549479484558105, 2.5235209465026855, 4.735490798950195 ], [ 1.463549017906189, 2.5181539058685303, 14.197728157043457 ], [ 4.362112998962402, 3.3983030319213867, 4.729528903961182 ], [ 4.367057800292969, 3.4118759632110596, 14.191588401794434 ], [ 2.9075980186462402, 0.014481999911367893, 4.732852935791016 ], [ 2.8930389881134033, 0.0034099998883903027, 14.200112342834473 ], [ 2.91076397895813, 5.9024338722229, 0.001787999994121492 ], [ 2.9121389389038086, 5.8836989402771, 9.468219757080078 ], [ 1.4629149436950684, 2.5068399906158447, 0.007120000198483467 ], [ 1.4742239713668823, 2.5174660682678223, 9.465103149414062 ], [ 4.363884925842285, 3.3963539600372314, 18.920978546142578 ], [ 4.3646650314331055, 3.400038003921509, 9.462985038757324 ], [ 2.9120020866394043, 0.004935000091791153, 18.925323486328125 ], [ 2.8972179889678955, 0.02552199922502041, 9.473367691040039 ], [ 1.4647020101547241, -0.8555020093917847, 7.078286170959473 ], [ 1.4626480340957642, -0.8632310032844543, 16.571399688720703 ], [ 2.9084250926971436, 1.665613055229187, 7.1002278327941895 ], [ 2.9312100410461426, 1.659132957458496, 16.5704345703125 ], [ 2.8922860622406006, -3.3546669483184814, 7.100210189819336 ], [ 2.8979709148406982, -3.342967987060547, 16.561195373535156 ], [ 4.360171794891357, -0.8371239900588989, 7.097071170806885 ], [ 4.353504180908203, -0.8195000290870667, 16.554035186767578 ], [ 1.4475500583648682, 0.8410170078277588, 2.359951972961426 ], [ 1.4673320055007935, 0.8377060294151306, 11.818259239196777 ], [ 2.9240260124206543, 3.3560590744018555, 2.3697869777679443 ], [ 2.922619104385376, 3.3562519550323486, 11.82826042175293 ], [ 2.9048819541931152, -1.6699539422988892, 2.3701789379119873 ], [ 2.898789882659912, -1.668915033340454, 11.83340835571289 ], [ 4.36111307144165, 0.848235011100769, 2.370119094848633 ], [ 4.363964080810547, 0.8544939756393433, 11.827631950378418 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3972754357999248789775564971642696228204049953302934701295569458991472706587381046719690692245554060001956637243214968058464415513480911235503295459178803
1
VASP
DFT-PBE
null
[ [ 3.7594120502471924, -5.600658416748047, -1.628919005393982 ], [ 3.301393508911133, -5.153721332550049, -1.6096508502960205 ], [ 4.565832614898682, -5.2316999435424805, -1.311051368713379 ], [ 4.417315483093262, -4.9772047996521, -1.297364354133606 ], [ -4.450336933135986, 4.443597793579102, 0.20908762514591217 ], [ -4.044442176818848, 3.961338758468628, 0.199748232960701 ], [ -3.980860948562622, 5.173745632171631, -0.042608581483364105 ], [ -3.7685062885284424, 4.9401726722717285, -0.02917548082768917 ], [ 3.768338203430176, -5.679150581359863, 1.6383275985717773 ], [ 3.44844651222229, -5.292102813720703, 1.579843282699585 ], [ 4.421119213104248, -4.9845452308654785, 1.065868616104126 ], [ 3.9307305812835693, -4.528127670288086, 1.2422465085983276 ], [ -4.468960285186768, 4.506492614746094, -0.15067435801029205 ], [ -4.077517509460449, 4.190682888031006, -0.2131723165512085 ], [ -3.845780849456787, 4.993951320648193, 0.026095189154148102 ], [ -3.3969063758850098, 4.41180944442749, -0.05612916126847267 ], [ 3.583932876586914, -4.605754375457764, 0.04587626829743385 ], [ 3.3700778484344482, -4.422846794128418, -0.0019840800669044256 ], [ 4.70384407043457, -4.460939407348633, -0.0029135600198060274 ], [ 4.006194114685059, -3.670503616333008, 0.010912089608609676 ], [ -3.8923544883728027, 5.273030757904053, 0.0726919174194336 ], [ -3.666861057281494, 5.127267360687256, -0.05710421875119209 ], [ -3.627758741378784, 6.238719463348389, 0.09091486036777496 ], [ -2.938452959060669, 5.399857521057129, 0.1756146103143692 ], [ 4.103744029998779, -5.287357330322266, -0.0022589899599552155 ], [ 3.6782305240631104, -4.796103477478027, 0.03379160910844803 ], [ 3.991661548614502, -4.33490514755249, -0.03365553915500641 ], [ 3.942554473876953, -4.300267219543457, 0.01550837978720665 ], [ -4.890516757965088, 4.702415943145752, 0.005041690077632666 ], [ -4.488463401794434, 4.23868989944458, -0.008101800456643105 ], [ -3.7563107013702393, 4.882242202758789, -0.011731989681720734 ], [ -3.701158046722412, 4.840796947479248, 0.04511867091059685 ] ]
null
[ [ 95.91582489013672, -113.76160430908203, -0.10518000274896622 ], [ -113.76160430908203, 125.15347290039062, 0.14872999489307404 ], [ -0.10518000274896622, 0.14872999489307404, 38.09129333496094 ] ]
true
null
null
-62.667
null
6.296585
7.217376
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:38:33
8883404620221777840401414944372092774013558339877047022518831464550935962756036505905575941196696256861894717966384088058457752726338025250037902627106444
PO_8883404620221777840401414
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_6_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7293105937268004050921965803667939817562120502258874952242180339842021869143827179870191692001471728745293765525783686141685795506316331338259512892537043
CO_7293105937268004050921965
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 2.4963290691375732, 0, 8.321096420288086 ] ]
[ [ 8.323246955871582, 2.0923540592193604, 2.072664976119995 ], [ 8.325237274169922, 2.0705580711364746, 6.172428131103516 ], [ 8.304960250854492, 6.262103080749512, 2.0918750762939453 ], [ 8.304370880126953, 6.253357887268066, 6.179615020751953 ], [ 4.16740083694458, 2.0717790126800537, 2.077056884765625 ], [ 4.1602091789245605, 2.0961759090423584, 6.161378860473633 ], [ 4.167707920074463, 6.248575210571289, 2.083050012588501 ], [ 4.127685070037842, 6.2298431396484375, 6.180438995361328 ], [ 8.321772575378418, 8.317222595214844, 0.06386099755764008 ], [ 8.310338973999023, 8.285061836242676, 4.1616740226745605 ], [ 8.333244323730469, 4.152825832366943, 0.07541300356388092 ], [ 8.338505744934082, 4.1709442138671875, 4.157683849334717 ], [ 4.186388969421387, 8.308589935302734, 0.05929899960756302 ], [ 4.171564102172852, 8.3158597946167, 4.1585588455200195 ], [ 4.19034481048584, 4.151723861694336, 0.06429000198841095 ], [ 4.1495890617370605, 4.187736988067627, 4.175692081451416 ], [ 2.098663091659546, 2.0704569816589355, 0.03817800059914589 ], [ 2.0795719623565674, 2.0575199127197266, 4.176019191741943 ], [ 2.0747270584106445, 6.230012893676758, 0.07301999628543854 ], [ 2.09938907623291, 6.218509197235107, 4.174376964569092 ], [ 6.236918926239014, 2.073141098022461, 0.07272599637508392 ], [ 6.232194900512695, 2.093532085418701, 4.158846855163574 ], [ 6.257414817810059, 6.224938869476318, 0.06785500049591064 ], [ 6.229793071746826, 6.256503105163574, 4.146564960479736 ], [ 2.053088903427124, 0.018397999927401543, 2.0712649822235107 ], [ 2.073246955871582, 0.012467999942600727, 6.154759883880615 ], [ 2.088711977005005, 4.1660661697387695, 2.088109016418457 ], [ 2.0713798999786377, 4.166608810424805, 6.171796798706055 ], [ 6.246212959289551, 0.0033030000049620867, 2.088757038116455 ], [ 6.219509124755859, 0.005708999931812286, 6.17758321762085 ], [ 6.2442450523376465, 4.157203197479248, 2.0889530181884766 ], [ 6.234282970428467, 4.168455123901367, 6.1693620681762695 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4518252714893802802632115452996719982311160840836636517265054795637398600378146603302714343568636987533755773057316422911096108679861635215248157991466323
1
VASP
DFT-PBE
null
[ [ 0.023771630600094795, -0.04746215045452118, 0.27840936183929443 ], [ -1.1076438426971436, 0.022423909977078438, -4.793196201324463 ], [ 0.10170573741197586, -0.11986102163791656, 0.17943726480007172 ], [ -1.1493442058563232, 0.03226469084620476, -4.82371711730957 ], [ -0.07293965667486191, 0.02967924065887928, 0.26403677463531494 ], [ -1.2098674774169922, 0.041410621255636215, -5.1386542320251465 ], [ -0.05194006860256195, -0.011608350090682507, 0.1630413681268692 ], [ -1.020094871520996, 0.07940349727869034, -4.7064971923828125 ], [ 1.0097905397415161, -0.01727532036602497, 4.47810697555542 ], [ 0.019122229889035225, 0.16984878480434418, -0.21894578635692596 ], [ 1.0637702941894531, -0.013966710306704044, 4.560329437255859 ], [ -0.08518066257238388, -0.03479338064789772, -0.2045469433069229 ], [ 1.1470701694488525, -0.06057152897119522, 4.937197685241699 ], [ -0.07997912168502808, 0.024048760533332825, -0.23957112431526184 ], [ 1.0486488342285156, -0.0017626599874347448, 4.694883823394775 ], [ 0.05562693998217583, -0.13594870269298553, -0.33597496151924133 ], [ 1.1964460611343384, -0.03000335954129696, 5.232212543487549 ], [ -0.007080479990690947, 0.10331515967845917, -0.35069385170936584 ], [ 1.176541805267334, 0.027747230604290962, 4.794368267059326 ], [ -0.1172235980629921, 0.1587313562631607, -0.3349188268184662 ], [ 1.0926342010498047, 0.01966381072998047, 4.745214462280273 ], [ 0.06863360852003098, -0.022588979452848434, -0.2173948585987091 ], [ 1.1453278064727783, -0.0430271290242672, 4.830745697021484 ], [ 0.0020398800261318684, -0.09248393028974533, -0.11905460804700851 ], [ 0.13724347949028015, -0.07522325962781906, 0.2549121379852295 ], [ -0.999728262424469, -0.028562819585204124, -4.443089008331299 ], [ 0.01869693025946617, -0.06569298356771469, 0.17540544271469116 ], [ -1.1123263835906982, -0.03224344924092293, -4.493382453918457 ], [ -0.004349359776824713, 0.02588709071278572, 0.17818741500377655 ], [ -1.198858618736267, 0.04124565050005913, -4.905000686645508 ], [ -0.0014779400080442429, 0.009033209644258022, 0.2373170554637909 ], [ -1.0876743793487549, 0.04838684946298599, -4.681829452514648 ] ]
null
[ [ -0.24278399348258972, -0.15163500607013702, 18.866615295410156 ], [ -0.15163500607013702, -3.5516738891601562, -1.0398099422454834 ], [ 18.866615295410156, -1.039808988571167, 91.1804428100586 ] ]
true
null
null
-77.033875
null
2.57612
5.367349
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:59:21
4083346475717964239177749882961078400822855320979641721348256042059658387544281884698925420604299085198859709656639383260031812756522882285085794199198347
PO_4083346475717964239177749
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_10_10" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2966056045720705969545284581697707788085533580069027722717484775853606740904061253679439384595568064732105034250442293688313996277351050408634586993990054
CO_2966056045720705969545284
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 7.1682000160217285, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.0000870000003487803, 0.019747000187635422, 5.487259864807129 ], [ 0.04522699862718582, 5.474783897399902, 2.7553770542144775 ], [ 7.118572235107422, 2.801922082901001, 0.025728000327944756 ], [ 7.15876579284668, 2.7758970260620117, 2.7759029865264893 ], [ 2.7717440128326416, 5.4778361320495605, 5.498992919921875 ], [ 2.7938930988311768, 0.027792999520897865, 2.734400987625122 ], [ 2.7721869945526123, 2.7641749382019043, 0.002500999951735139 ], [ 2.703922986984253, 2.7138469219207764, 2.7758359909057617 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4524025783494102747361867370289978636990160692263075522823186033353915614148001414711245271033471243889898784192132142750162878402898615030927661566699826
1
VASP
DFT-PBE
null
[ [ -0.06427165865898132, 0.1550421565771103, 0.10146155953407288 ], [ -0.08708792924880981, 0.25043678283691406, -0.13361850380897522 ], [ 0.03977464139461517, -0.09840261936187744, -0.011032230220735073 ], [ -0.22906790673732758, -0.28941166400909424, 0.04948687180876732 ], [ 0.04845200851559639, 0.19270959496498108, -0.04722950980067253 ], [ 0.13942499458789825, -0.32660552859306335, 0.016300829127430916 ], [ -0.030266009271144867, -0.21612130105495453, 0.08851306885480881 ], [ 0.1829136610031128, 0.333077609539032, -0.06353320926427841 ] ]
null
[ [ -1.6218980550765991, -0.059115998446941376, -0.018603000789880753 ], [ -0.059115998446941376, -1.665869951248169, 0.010487999767065048 ], [ -0.018603000789880753, 0.010487999767065048, -1.9660199880599976 ] ]
true
null
null
-17.312546
null
0.269081
0.385272
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:40:51
10201932762481060750135932413753521319438286190466626828238162254842446166360655494084949694951032098261771376497379565006388822294141117944438345435206187
PO_1020193276248106075013593
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_elastic_B222_dist03_0_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3365076278060882327642513677514404419507152720759522333619366507243791174213363161398230616835130072387662820067241004296669825372317308959025023499133448
CO_3365076278060882327642513
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 1.7676559686660767, 0 ], [ 2.946094036102295, 4.218955993652344, 0 ], [ 2.94608998298645, -2.5847530364990234, -14.409299850463867 ] ]
[ [ 0.09431999921798706, 4.2919769287109375, -0.10586600005626678 ], [ 1.5954079627990723, 3.406757116317749, -7.291955947875977 ], [ -1.4209680557250977, 2.5969080924987793, -0.07098300009965897 ], [ 0.07588600367307663, 1.7296550273895264, -7.277378082275391 ], [ -2.860279083251953, 4.275386810302734, -0.10123199969530106 ], [ -1.3746689558029175, 3.463736057281494, -7.306193828582764 ], [ -4.344555854797363, 2.590643882751465, -0.08663199841976166 ], [ -2.912256956100464, 1.709102988243103, -7.277716159820557 ], [ 0.054822999984025955, 1.6798579692840576, -2.4708709716796875 ], [ 1.5336589813232422, 0.7768480181694031, -9.667527198791504 ], [ 1.5345690250396729, 4.180555820465088, -2.4520020484924316 ], [ 0.09300100058317184, -0.8605499863624573, -9.673189163208008 ], [ -2.8681640625, 1.6829479932785034, -2.4859189987182617 ], [ -1.3932009935379028, 0.8433499932289124, -9.673837661743164 ], [ -1.4006290435791016, 4.195557117462158, -2.47536301612854 ], [ 0.029343999922275543, 3.404911994934082, -9.646418571472168 ], [ 0.1260569989681244, 0.0013379999436438084, -4.916219234466553 ], [ 1.594180941581726, -0.871845006942749, -12.033552169799805 ], [ 1.5483039617538452, 2.506443977355957, -4.849318027496338 ], [ 3.0857300758361816, 1.6377919912338257, -12.031815528869629 ], [ 0.07536499947309494, 4.241058826446533, -4.854634761810303 ], [ -1.3808939456939697, -0.7976139783859253, -12.063985824584961 ], [ -1.3781729936599731, 2.5142860412597656, -4.858904838562012 ], [ 0.07494399696588516, 1.7172549962997437, -12.07912826538086 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8563015341550011377732090813090004256612461844828405335162911844861169986856506322149040078639670055630102927639709272449100998289773595842528549596761205
1
VASP
DFT-PBE
null
[ [ 3.5982236862182617, 3.4575722217559814, -1.021640658378601 ], [ 3.8107175827026367, 3.9337029457092285, -0.505602240562439 ], [ 1.364720106124878, -8.51501178741455, -0.4620678424835205 ], [ 0.2419097125530243, -8.20605754852295, 0.08065994083881378 ], [ -1.2238727807998657, 9.368315696716309, -2.356396198272705 ], [ -1.826353907585144, 7.377997398376465, -0.7184997797012329 ], [ -4.146597862243652, -3.575690746307373, -1.1363385915756226 ], [ -2.8119537830352783, -2.506173610687256, -0.005263360217213631 ], [ 3.8537962436676025, 3.7540011405944824, 0.22296042740345 ], [ 5.249300956726074, 5.58441686630249, 0.2705174386501312 ], [ 0.9357864260673523, -8.317464828491211, 0.41969653964042664 ], [ -0.8371632695198059, -9.76431941986084, 0.5364822149276733 ], [ -0.6038593649864197, 8.558125495910645, -0.2567483186721802 ], [ -0.32842937111854553, 8.40381145477295, -0.1579163372516632 ], [ -4.153620719909668, -3.5392446517944336, -0.4628184735774994 ], [ -4.088098049163818, -3.693340539932251, -0.6573817133903503 ], [ 3.571310043334961, 2.970146656036377, -0.057399868965148926 ], [ 4.255426406860352, 3.5953032970428467, 0.5896027684211731 ], [ 0.8788577318191528, -7.771620273590088, 1.047671914100647 ], [ -0.8184100985527039, -7.377257347106934, 1.789172887802124 ], [ -0.05458715930581093, 7.966730117797852, -0.5241067409515381 ], [ 0.6579795479774475, 6.266807556152344, 0.5143365263938904 ], [ -3.8620474338531494, -4.240508079528809, 0.6929335594177246 ], [ -3.662106513977051, -3.729995012283325, 2.1590545177459717 ] ]
null
[ [ 89.41691589355469, 41.39455795288086, -2.187609910964966 ], [ 41.39455795288086, 117.96839904785156, -4.775834083557129 ], [ -2.187609910964966, -4.775834083557129, 23.53558349609375 ] ]
true
null
null
-42.339851
null
6.873008
9.814815
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:24:07
5379228101608099043192434281650114652496341076254604623234436248965977368365156863311997816519533249711226119286502385216905776951445002983538587717007665
PO_5379228101608099043192434
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_7_12" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5642646917416547928818052660853618075504564792125902135365376274979251861938989308803332239838148810322477553677811395617829523541536055300470234311059077
CO_5642646917416547928818052
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.0377919673919678, -5.0422282218933105, 0 ], [ 2.0377919673919678, 5.0422282218933105, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.2268040031194687, 0.0010519999777898192, 4.731027126312256 ], [ 0.22723700106143951, -0.0007270000060088933, 14.19543170928955 ], [ 1.4559390544891357, 2.515547037124634, 4.733932971954346 ], [ 1.4571019411087036, 2.5145890712738037, 14.197393417358398 ], [ 1.456984043121338, -2.5144190788269043, 4.730316162109375 ], [ 1.4578239917755127, -2.5124080181121826, 14.193814277648926 ], [ 2.6825149059295654, 0.0006350000039674342, 4.732109069824219 ], [ 2.6813530921936035, -0.0008769999840296805, 14.196311950683594 ], [ 0.22600099444389343, -0.00029299999005161226, 18.927242279052734 ], [ 0.2255440056324005, -0.0037559999618679285, 9.463764190673828 ], [ 1.4569250345230103, 2.5129830837249756, 18.927087783813477 ], [ 1.4582079648971558, 2.514535903930664, 9.462450981140137 ], [ 1.4574769735336304, -2.514612913131714, 0.00021699999342672527 ], [ 1.4579969644546509, -2.51412296295166, 9.46475601196289 ], [ 2.682621955871582, -0.000805000017862767, 18.9271183013916 ], [ 2.6810789108276367, 0.0030090000946074724, 9.465264320373535 ], [ 1.6845109462738037, -0.8414530158042908, 7.094542026519775 ], [ 1.6839829683303833, -0.8430619835853577, 16.563308715820312 ], [ 2.908051013946533, 1.669895052909851, 7.098134994506836 ], [ 2.9108500480651855, 1.6688239574432373, 16.56277847290039 ], [ 0.8704339861869812, 1.685107946395874, 7.098156929016113 ], [ 0.8719260096549988, 1.6869410276412964, 16.5614013671875 ], [ 2.102911949157715, 4.195178031921387, 7.0980119705200195 ], [ 2.1021039485931396, 4.198258876800537, 16.56007194519043 ], [ 1.6827219724655151, 0.8425149917602539, 2.364840030670166 ], [ 1.6849550008773804, 0.8418229818344116, 11.82779312133789 ], [ 0.8727539777755737, -1.6852469444274902, 2.366460084915161 ], [ 0.8723589777946472, -1.6851990222930908, 11.829395294189453 ], [ 2.910304069519043, -1.6705440282821655, 2.3665430545806885 ], [ 2.909554958343506, -1.6703699827194214, 11.830211639404297 ], [ 2.102323055267334, -4.197042942047119, 2.3666861057281494 ], [ 2.1034650802612305, -4.195956230163574, 11.829536437988281 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6521724984623824650839716607965607005245963441448987306422210305955569905027857233641512615811167347525342184149013234134938934053730818804480301492611376
1
VASP
DFT-PBE
null
[ [ 40.953975677490234, -0.0054029799066483974, -0.0003414599923416972 ], [ 40.8303337097168, 0.03305302932858467, -0.044438768178224564 ], [ 0.4648231863975525, -1.4113727807998657, 0.18815134465694427 ], [ 0.43305841088294983, -1.4542793035507202, 0.17775580286979675 ], [ 0.24595533311367035, 1.4092026948928833, -0.17633092403411865 ], [ 0.2751196622848511, 1.3945757150650024, -0.16425807774066925 ], [ -40.82114791870117, -0.004195109941065311, 0.015563730150461197 ], [ -40.69569396972656, 0.028915580362081528, 0.015390950255095959 ], [ 41.01335144042969, 0.003964350093156099, 0.007279419805854559 ], [ 40.935813903808594, -0.13063478469848633, -0.030151309445500374 ], [ 0.4155338704586029, -1.425112247467041, -0.15052658319473267 ], [ 0.31039056181907654, -1.4255201816558838, -0.16826672852039337 ], [ 0.2954590916633606, 1.4420030117034912, 0.17350518703460693 ], [ 0.39404618740081787, 1.4159858226776123, 0.16416284441947937 ], [ -40.879024505615234, -0.012723339721560478, 0.007937929593026638 ], [ -40.79743957519531, 0.13555124402046204, 0.009626509621739388 ], [ 40.686431884765625, -0.14877940714359283, -0.06328333169221878 ], [ 40.655799865722656, -0.24753665924072266, 0.07645665854215622 ], [ -0.34193816781044006, -2.159820079803467, -0.004240840207785368 ], [ -0.49436667561531067, -2.173468828201294, -0.0153965400531888 ], [ -0.3664325177669525, 0.6910480856895447, 0.005296969786286354 ], [ -0.2218109667301178, 0.7139269113540649, -0.016078390181064606 ], [ -40.818809509277344, -1.4446985721588135, 0.07705666869878769 ], [ -40.78588104248047, -1.3656201362609863, -0.06541123986244202 ], [ 40.786319732666016, 0.2086695432662964, -0.04275660961866379 ], [ 40.689029693603516, 0.1775573194026947, -0.020928340032696724 ], [ -0.36730244755744934, -0.6949717402458191, -0.016245579347014427 ], [ -0.4080318808555603, -0.6899148225784302, -0.011356689967215061 ], [ -0.3491750955581665, 2.1639835834503174, -0.005543599836528301 ], [ -0.303425669670105, 2.159092426300049, 0.003961729817092419 ], [ -40.909088134765625, 1.3933688402175903, 0.02482502907514572 ], [ -40.82402801513672, 1.4231996536254883, 0.04857312887907028 ] ]
null
[ [ 1125.252197265625, -0.23542499542236328, -0.29828301072120667 ], [ -0.23542499542236328, 157.42015075683594, -0.03198099881410599 ], [ -0.29828301072120667, -0.031980000436306, 157.29501342773438 ] ]
true
null
null
97.90274
null
21.153353
41.013352
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:59:43
6003678669714063177396865243529585138748323556382291117454756155161269216873630060235670215508502472619174485384955778942110038175855278939449496907832280
PO_6003678669714063177396865
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_1_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9900067380627283834331665720598245277571937209965240809682256366642648154624494378451438829180153004094251373456556520280777341489880089736336861712723132
CO_9900067380627283834331665
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 7.67688512802124, 0, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.005156999919563532, 0.9693149924278259, -3.6862030029296875 ], [ 0.1964689940214157, 0.7253490090370178, -8.389236450195312 ], [ 2.784666061401367, 1.0496360063552856, -3.4744629859924316 ], [ 2.966097116470337, 0.9665830135345459, -8.308473587036133 ], [ 0.08526500314474106, 5.8458571434021, -3.656898021697998 ], [ 0.1695210039615631, 6.12913179397583, -8.489411354064941 ], [ 3.0518150329589844, 6.0229878425598145, -3.575716972351074 ], [ 2.7750461101531982, 5.820160865783691, -8.312655448913574 ], [ 1.301682949066162, 1.7000089883804321, -1.2275660037994385 ], [ 1.3455380201339722, 1.3212449550628662, -5.975046157836914 ], [ 4.396638870239258, 1.6357929706573486, -1.1042040586471558 ], [ 4.637083053588867, 1.834077000617981, -6.003139972686768 ], [ 1.5837980508804321, 6.703464984893799, -1.3169469833374023 ], [ 1.5847159624099731, 6.791138172149658, -6.002963066101074 ], [ 4.611789226531982, 6.732399940490723, -1.241763949394226 ], [ 4.3052167892456055, 7.1538591384887695, -5.8333587646484375 ], [ 1.4766819477081299, 3.3071069717407227, -3.9806430339813232 ], [ 1.455814003944397, 3.13987398147583, -8.208560943603516 ], [ 4.195400238037109, 3.2722198963165283, -3.5361831188201904 ], [ 4.663932800292969, 3.138137102127075, -8.223575592041016 ], [ 1.2473180294036865, 8.433046340942383, -3.5514180660247803 ], [ 1.3685729503631592, 8.643671035766602, -8.392505645751953 ], [ 4.440913200378418, 8.349319458007812, -3.586756944656372 ], [ 4.302423000335693, 8.68569278717041, -8.538764953613281 ], [ 7.35181999206543, 4.493724822998047, -1.3248189687728882 ], [ 0.08062200248241425, 4.4228081703186035, -6.238286972045898 ], [ 3.0586249828338623, 4.330688953399658, -1.1194599866867065 ], [ 3.0478320121765137, 4.342747211456299, -6.02635383605957 ], [ 0.05986399948596954, 9.424567222595215, -1.128978967666626 ], [ 7.597424030303955, 9.430087089538574, -5.925370216369629 ], [ 3.003098964691162, 9.353625297546387, -1.1356669664382935 ], [ 3.066481113433838, 9.483989715576172, -6.030803203582764 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7053102729584853549507853974978992634662493376914197962380355532105152484660055036310221567401691304166598543510566445137816928000102588331907140908257663
1
VASP
DFT-PBE
null
[ [ -0.7390388250350952, -0.36845526099205017, 0.603806734085083 ], [ -1.2419981956481934, 0.5977712273597717, -0.12644082307815552 ], [ 0.5599329471588135, -1.531125783920288, -0.12520520389080048 ], [ 0.5989997386932373, -0.6059914827346802, -0.2637895345687866 ], [ -0.056650180369615555, 0.12579089403152466, -0.2657727897167206 ], [ -0.8792325854301453, -0.15316522121429443, -0.229837104678154 ], [ -0.15768375992774963, -0.6376563310623169, -0.07814692705869675 ], [ 1.046688437461853, 0.2115422487258911, -0.4758555293083191 ], [ 0.08662287145853043, 0.493900328874588, 0.20506158471107483 ], [ 0.6092461943626404, 1.5748943090438843, -0.19818036258220673 ], [ -0.02531363070011139, 0.10625632852315903, -0.0676502212882042 ], [ -0.156941756606102, -0.6581155061721802, 0.9014163613319397 ], [ -0.2374105453491211, 0.3460009694099426, 0.4057689309120178 ], [ -0.565766453742981, 0.47202596068382263, 0.2053212821483612 ], [ 0.025996560230851173, -0.0019843201152980328, 0.2442358136177063 ], [ 0.6046246290206909, -1.1016085147857666, -1.3076813220977783 ], [ -0.6885707378387451, 0.9463008046150208, 0.4908130168914795 ], [ -0.02971366047859192, 1.058484435081482, -0.5925843715667725 ], [ 0.8040405511856079, 0.6616500020027161, 0.0783189907670021 ], [ 0.04072676971554756, 0.9492442011833191, -0.9248189330101013 ], [ 0.21032698452472687, 0.37442269921302795, -0.16995634138584137 ], [ 0.596137523651123, -0.9108670353889465, 0.2651592195034027 ], [ 0.12462814897298813, 1.1939688920974731, 0.9930284023284912 ], [ 0.45489126443862915, -0.4273962378501892, 0.5581250786781311 ], [ 0.0914093405008316, -0.27716952562332153, 0.34474581480026245 ], [ -0.3065970242023468, -0.17270326614379883, 0.3173331916332245 ], [ -0.005181639920920134, -0.5394113063812256, 0.06816337257623672 ], [ 0.4036579430103302, -0.2569652497768402, 0.10570309311151505 ], [ -0.24795730412006378, -0.32113903760910034, -0.3970162570476532 ], [ -0.6611595749855042, -1.246264934539795, -0.03664844110608101 ], [ -0.28272396326065063, 0.048931531608104706, -0.80201655626297 ], [ 0.022837020456790924, 0.04669298976659775, 0.27424296736717224 ] ]
null
[ [ -9.862510681152344, 0.5688239932060242, -0.804498016834259 ], [ 0.5688239932060242, -3.5072619915008545, -0.8781700134277344 ], [ -0.804498016834259, -0.8781700134277344, -7.32527494430542 ] ]
true
null
null
-75.25737
null
0.899703
1.813599
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:53:58
6997666126010448120845264571698596762541936750191841462998794075835398723227848362295358358332390396144702584484392523954350767315732940406870469517905850
PO_6997666126010448120845264
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_0_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6164242829544859567186470901512327613273635492850069599443216265285771147017471210205648325368075241658798069358565386742672954263331430543121095339280317
CO_6164242829544859567186470
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.464900970458984, 0, 0 ], [ 0, 8.464900970458984, 0 ], [ 0, 0, 8.464900970458984 ] ]
[ [ 2.0126869678497314, 3.7839601039886475, 7.130928993225098 ], [ 7.610895156860352, 2.106729030609131, 3.3258559703826904 ], [ 1.5935649871826172, 0.7418699860572815, 3.3592090606689453 ], [ 5.076519966125488, 8.217846870422363, 7.749960899353027 ], [ 7.497012138366699, 1.796686053276062, 8.226224899291992 ], [ 3.548201084136963, 4.475039005279541, 1.716575026512146 ], [ 4.778621196746826, 2.1086769104003906, 3.549880027770996 ], [ 0.7916319966316223, 3.0255320072174072, 1.4069199562072754 ], [ 1.5572190284729004, 5.767229080200195, 0.5735800266265869 ], [ 8.448114395141602, 7.69158411026001, 1.1241259574890137 ], [ 8.060568809509277, 5.36285400390625, 2.3316080570220947 ], [ 4.090257167816162, 5.758685111999512, 7.54163122177124 ], [ 5.90582799911499, 0.4223160147666931, 1.6950600147247314 ], [ 3.275454044342041, 7.885426998138428, 1.2988320589065552 ], [ 6.122282028198242, 3.3328158855438232, 1.4557360410690308 ], [ 6.199334144592285, 6.464778900146484, 5.742117881774902 ], [ 3.3355729579925537, 1.294708013534546, 5.8876471519470215 ], [ 0.6833699941635132, 1.4732619524002075, 5.554025173187256 ], [ 1.905411958694458, 7.02395486831665, 6.0219550132751465 ], [ 4.452223777770996, 7.960914134979248, 4.2015299797058105 ], [ 8.037468910217285, 7.414687156677246, 4.10319185256958 ], [ 4.078025817871094, 2.0505690574645996, 8.430113792419434 ], [ 6.277407169342041, 1.0469410419464111, 5.859164237976074 ], [ 1.359233021736145, 3.9613940715789795, 4.110744953155518 ], [ 2.263478994369507, 6.310143947601318, 3.2669060230255127 ], [ 8.278173446655273, 4.898487091064453, 6.496646881103516 ], [ 3.537727117538452, 5.098196983337402, 5.162598133087158 ], [ 5.277245044708252, 6.265174865722656, 2.512238025665283 ], [ 6.389808177947998, 4.465105056762695, 4.09083890914917 ], [ 6.541238784790039, 5.846203804016113, 0.19720199704170227 ], [ 5.867402076721191, 3.7364389896392822, 6.902169227600098 ], [ 1.841040015220642, 0.8065940141677856, 8.083186149597168 ], [ 8.066072463989258, 7.699400901794434, 7.185810089111328 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3022435535552045852222242717796431717701062990171341570501677350811448901145974933127092618044106644960312966265798983013650851510543836908044004263689955
1
VASP
DFT-PBE
null
[ [ 0.9609869122505188, -1.1129348278045654, 0.31983286142349243 ], [ 0.08664018660783768, -0.6264051795005798, 0.5370070934295654 ], [ 1.2105804681777954, -0.3741169273853302, -1.6396880149841309 ], [ 0.09060435742139816, -0.7217532992362976, -0.4997730553150177 ], [ 0.3208690583705902, -0.24950142204761505, -0.4740699827671051 ], [ -0.043276309967041016, -1.430729866027832, -0.10224971175193787 ], [ -0.6292967796325684, 0.6135430932044983, 0.2620779871940613 ], [ 0.9637987017631531, 0.06416299194097519, -0.34215351939201355 ], [ 0.3552613854408264, -0.4784438908100128, -1.3860284090042114 ], [ 0.030105119571089745, 1.911168098449707, 2.6457972526550293 ], [ 0.4035813808441162, -0.6494849920272827, 0.37685346603393555 ], [ -0.7294483184814453, -0.07558847218751907, 1.403599500656128 ], [ 0.3891986906528473, 0.05709519982337952, 0.6439663767814636 ], [ 0.19767697155475616, -0.05859674885869026, 0.546450674533844 ], [ -0.2829590141773224, 0.6739931106567383, -0.3003665804862976 ], [ -1.2478148937225342, 0.22383664548397064, 0.4150950014591217 ], [ 0.4624709486961365, 0.400357186794281, -0.3991350531578064 ], [ -1.1214019060134888, 0.6206607818603516, 1.6974108219146729 ], [ 0.14233961701393127, 0.36827147006988525, 0.03965206816792488 ], [ -0.6544634699821472, 0.3809579610824585, 0.5930567979812622 ], [ 0.20137040317058563, 0.6030336618423462, -0.04980897158384323 ], [ 0.4573993980884552, 1.5326459407806396, 0.7814657688140869 ], [ 0.273532897233963, 0.5591868162155151, -1.2715798616409302 ], [ -0.600762128829956, -1.0921661853790283, 0.17714707553386688 ], [ -0.7473944425582886, 1.1572061777114868, -0.39844122529029846 ], [ -0.12869468331336975, 0.24307434260845184, -0.36356794834136963 ], [ 1.4749724864959717, -1.099604606628418, -0.8429549932479858 ], [ 0.4933195412158966, -0.049514710903167725, -0.37752801179885864 ], [ -0.37567391991615295, -1.2483460903167725, 0.9076523184776306 ], [ 0.1852683424949646, -0.044891271740198135, -0.6611775159835815 ], [ -0.4195609986782074, -0.5513781905174255, -0.2308950573205948 ], [ -1.4680792093276978, 0.04636865109205246, -0.1347891092300415 ], [ -0.25135475397109985, 0.40802621841430664, -1.872979760169983 ] ]
null
[ [ 22.266277313232422, -2.7524399757385254, -1.53131902217865 ], [ -2.7524399757385254, 19.138641357421875, 3.154676914215088 ], [ -1.531317949295044, 3.154676914215088, 29.066875457763672 ] ]
true
null
null
-82.355896
null
1.218877
3.264003
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:43:15
6980425436425304482584637960005235609526390803703083942620455203267178664579153041020409224406722888462583724132893604025627185395556123299212650021853017
PO_6980425436425304482584637
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_db100_1260_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8068256002716982011852579216105353839484597809631047789132109710280747140174793382692877413060468187927090404328063003865225911444621075469029413407280772
CO_8068256002716982011852579
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -14.919577598571777 ] ]
[ [ -2.8689820766448975, 0.053888000547885895, -0.0999709963798523 ], [ -1.3900010585784912, -0.7715529799461365, -7.315732002258301 ], [ -1.4024790525436401, 2.5962789058685303, -0.0800039991736412 ], [ 0.0761210024356842, 1.7426120042800903, -7.287247180938721 ], [ -5.813148021697998, 0.04718400165438652, -0.09915599972009659 ], [ -4.337510108947754, -0.7632650136947632, -7.318049907684326 ], [ 1.5523749589920044, 2.5911080837249756, -0.08322100341320038 ], [ 3.0161080360412598, 1.7339730262756348, -7.287224769592285 ], [ 0.05766899883747101, 1.666614055633545, -2.467427968978882 ], [ 1.5316740274429321, 0.8043490052223206, -9.670881271362305 ], [ 1.5431159734725952, 4.161139011383057, -2.4071149826049805 ], [ 3.021127939224243, 3.316314935684204, -9.615324974060059 ], [ -2.8796849250793457, 1.6635810136795044, -2.470463991165161 ], [ -1.4062600135803223, 0.8158209919929504, -9.671910285949707 ], [ -1.3986799716949463, 4.159759044647217, -2.410794973373413 ], [ 0.06789299845695496, 3.322532892227173, -9.607789039611816 ], [ 0.0997299998998642, 0.054173000156879425, -4.9274492263793945 ], [ 1.5716300010681152, -0.7991049885749817, -12.116998672485352 ], [ 1.5727230310440063, 2.501642942428589, -4.834202766418457 ], [ 3.0602951049804688, 1.680114984512329, -12.048665046691895 ], [ -2.852854013442993, 0.05645899847149849, -4.914244174957275 ], [ -1.3769429922103882, -0.7875289916992188, -12.121451377868652 ], [ -1.3651549816131592, 2.500920057296753, -4.836888790130615 ], [ 0.10303600132465363, 1.693526029586792, -12.058431625366211 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
936401690529341508175458659262774544361639099713660025931236775940701911736783126619145948998144466446863042959809636638876944348627769401477683745670111
1
VASP
DFT-PBE
null
[ [ -0.07973794639110565, 3.319075345993042, -2.831036329269409 ], [ -0.10792607069015503, 10.281025886535645, -5.849156856536865 ], [ 0.02173013985157013, 0.08182529360055923, 0.5950413346290588 ], [ -0.004556550178676844, 0.27177879214286804, 0.0675303265452385 ], [ -0.06962250173091888, 3.7138967514038086, -3.153942108154297 ], [ -0.14938606321811676, 9.925993919372559, -5.647409439086914 ], [ -0.023547420278191566, 0.08823736011981964, 0.5966646671295166 ], [ 0.03663429990410805, 0.2948459982872009, 0.06789492070674896 ], [ 0.055724069476127625, -0.3247956931591034, 0.1964913010597229 ], [ 0.0351756289601326, -0.15897947549819946, -0.040475551038980484 ], [ 1.4738376140594482, -13.114328384399414, 13.446610450744629 ], [ 0.6808271408081055, -13.48440170288086, 13.598245620727539 ], [ 0.008199459873139858, -0.29585713148117065, 0.19897696375846863 ], [ 0.01697677932679653, -0.21806639432907104, 0.00043817999539896846 ], [ 0.7914349436759949, -13.430843353271484, 13.717185974121094 ], [ 1.792470932006836, -13.507739067077637, 13.80510139465332 ], [ -1.3543967008590698, 13.119363784790039, -13.061128616333008 ], [ -1.312456727027893, 13.990925788879395, -14.385475158691406 ], [ 0.08816709369421005, -10.363736152648926, 5.325805187225342 ], [ 0.00991876982152462, -3.3409199714660645, 2.4764952659606934 ], [ -0.9265332221984863, 13.61314868927002, -13.372529029846191 ], [ -1.1559685468673706, 13.347854614257812, -13.685068130493164 ], [ 0.09127403050661087, -10.057891845703125, 5.121438980102539 ], [ 0.08024871349334717, -3.7487056255340576, 2.8120617866516113 ] ]
null
[ [ 120.73637390136719, -6.0807600021362305, 4.8180341720581055 ], [ -6.0807600021362305, 104.0239028930664, -89.37662506103516 ], [ 4.8180341720581055, -89.37662506103516, 69.14148712158203 ] ]
true
null
null
-30.701715
null
9.197099
20.109959
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:12:09
6885355423103747135491584862839970225021384573459306126990857327910078585060863576703343085361187167208267226135113326647428169989110686765248951881991259
PO_6885355423103747135491584
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_8_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
959513675254992031343495299936619907341481989709829474446094347533600776043918241299920663567596715047996412543259250387461393422731094348675069586716471
CO_9595136752549920313434952
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag7
Ag
A
[ 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
7
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.010106000117957592, 0.1617719978094101, 2.694509983062744 ], [ 0.2305770069360733, 2.512136936187744, 0.04726099967956543 ], [ 5.285326957702637, 3.0147690773010254, 2.9177238941192627 ], [ 2.7026619911193848, 0.14242799580097198, 0.1364320069551468 ], [ 2.819643020629883, 5.369022846221924, 2.7593190670013428 ], [ 2.9468870162963867, 2.929152011871338, 5.442025184631348 ], [ 2.769860029220581, 2.777379035949707, 2.781404972076416 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11361619576238148754173840143387491262488281948502178983775568726470947494572900284113097029710931059389535201284624456642281514968660660921245421926898553
1
VASP
DFT-PBE
null
[ [ 0.34486016631126404, 0.6490570306777954, -0.12004555016756058 ], [ 0.023431800305843353, -0.26103734970092773, 0.42932069301605225 ], [ 1.1825839281082153, -0.22658218443393707, -0.22581283748149872 ], [ -0.15786534547805786, 0.34893280267715454, -0.5419618487358093 ], [ -0.15224146842956543, 0.6712448000907898, 0.6736725568771362 ], [ 0.3000636100769043, -0.0021226699464023113, 0.3700309693813324 ], [ -1.5402767658233643, -1.1781874895095825, -0.5847176313400269 ] ]
null
[ [ -1.31815505027771, 0.6238870024681091, 0.48618200421333313 ], [ 0.6238870024681091, -1.459054946899414, -0.37302300333976746 ], [ 0.48618200421333313, -0.37302300333976746, -2.791609048843384 ] ]
true
null
null
-15.797578
null
0.943058
2.025456
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:56:30
7728990940959580725741820686619728770566631858164433519026871508982496634201900165902400728345554991555989209647302467447022194712046989496987603354853693
PO_7728990940959580725741820
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_vacancies_Vac_0_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10283858000565274845786154223847598858127756940629163026588082168623036420431602046939081333245425871769611661249088119726073533761827450747578329066170498
CO_1028385800056527484578615
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.493168830871582, 0, 0 ], [ 0, 8.493168830871582, 0 ], [ 0, 0, 8.493168830871582 ] ]
[ [ 0.07118400186300278, 0.08428200334310532, 8.016826629638672 ], [ 2.164180040359497, 1.9961789846420288, 8.394968032836914 ], [ 0.31406599283218384, 2.6475040912628174, 2.2530810832977295 ], [ 2.6563069820404053, 0.063960000872612, 2.2488439083099365 ], [ 4.414785861968994, 0.21085500717163086, 8.348737716674805 ], [ 6.411065101623535, 2.269339084625244, 8.364949226379395 ], [ 4.199986934661865, 2.3804619312286377, 2.321424961090088 ], [ 5.966437816619873, 0.20134800672531128, 2.179292917251587 ], [ 0.3211910128593445, 4.290130138397217, 8.451992988586426 ], [ 2.2227120399475098, 6.292409896850586, 0.12929099798202515 ], [ 0.051368001848459244, 5.8460822105407715, 2.186599016189575 ], [ 2.416841983795166, 4.406087875366211, 2.173140048980713 ], [ 4.420461177825928, 4.1958160400390625, 8.467879295349121 ], [ 6.689948081970215, 6.485391139984131, 0.07892800122499466 ], [ 4.41732120513916, 6.531950950622559, 2.232574939727783 ], [ 6.335183143615723, 4.256444931030273, 2.2494618892669678 ], [ 0.04509799927473068, 0.2044849991798401, 4.676700115203857 ], [ 2.1844890117645264, 2.1441259384155273, 4.435502052307129 ], [ 0.01855899952352047, 2.3470630645751953, 6.5020060539245605 ], [ 2.438693046569824, 8.489583969116211, 6.403025150299072 ], [ 4.303890228271484, 0.07899200171232224, 4.396028995513916 ], [ 6.382058143615723, 2.2333710193634033, 4.420327186584473 ], [ 4.352506160736084, 2.4284470081329346, 6.219438076019287 ], [ 6.360140800476074, 8.336346626281738, 6.339343070983887 ], [ 8.298868179321289, 4.477153778076172, 4.464009761810303 ], [ 2.115665912628174, 6.585879802703857, 4.158965110778809 ], [ 0.2922230064868927, 6.483377933502197, 6.407834053039551 ], [ 2.4124999046325684, 4.541427135467529, 6.490109920501709 ], [ 4.334893226623535, 4.605348110198975, 4.321526050567627 ], [ 6.5022101402282715, 6.641592025756836, 4.149267196655273 ], [ 4.511320114135742, 6.461165904998779, 6.60196590423584 ], [ 6.6372528076171875, 4.505280017852783, 6.6333842277526855 ], [ 0.06674399971961975, 0.10139299929141998, 2.078547954559326 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12672715586844877173443594489026592167484260921099347765426737051581071869512851170779996892087584267115120095353464361944683284633213719537056700890207182
1
VASP
DFT-PBE
null
[ [ 0.08300413936376572, 0.27512094378471375, -0.2142961621284485 ], [ 0.20573383569717407, 0.40140867233276367, 0.38778552412986755 ], [ -0.2786482572555542, 0.6171154379844666, 0.15906237065792084 ], [ 0.05713126063346863, 0.4524894654750824, -0.624521791934967 ], [ -0.09380917996168137, -0.039420850574970245, 0.34403160214424133 ], [ 0.23087741434574127, -0.3426426351070404, 0.5072119235992432 ], [ 0.3153635859489441, -0.1274322271347046, -0.13364824652671814 ], [ -0.004664150066673756, 0.5804449319839478, -0.19543692469596863 ], [ -0.26899218559265137, -0.19620011746883392, -0.06933233141899109 ], [ 0.2843743562698364, 0.9320549964904785, 0.15725809335708618 ], [ 0.2032977044582367, 0.6490985751152039, -0.1832820028066635 ], [ 0.1198195070028305, 0.07462803274393082, 0.10842467844486237 ], [ -0.1833844631910324, 0.3088822662830353, 0.4291510581970215 ], [ -0.2332783043384552, 0.14156897366046906, 0.4861941933631897 ], [ -0.10186641663312912, -0.9668315649032593, -0.4986651539802551 ], [ -0.21700716018676758, -0.13626179099082947, -0.238242968916893 ], [ 0.23440779745578766, 0.09575837850570679, 0.38049811124801636 ], [ -0.13400150835514069, 0.3160569369792938, -0.13554269075393677 ], [ 0.23391088843345642, 0.20568327605724335, -0.5970734357833862 ], [ -0.3440656065940857, -0.06167352944612503, 0.01188386045396328 ], [ 0.30370965600013733, 0.07196369022130966, 0.31446269154548645 ], [ 0.3809231221675873, -0.029523370787501335, -0.3512968420982361 ], [ -0.13431879878044128, -0.2792193293571472, 0.4640518128871918 ], [ 0.23133546113967896, 0.8862342834472656, 0.15743541717529297 ], [ 0.5804499983787537, -0.60899418592453, 0.19473661482334137 ], [ -0.043059539049863815, -0.2577440142631531, 0.19600655138492584 ], [ -0.14971880614757538, -0.5889408588409424, -0.23451614379882812 ], [ -0.3347695767879486, -0.44390177726745605, -0.5509607195854187 ], [ 0.10387436300516129, -0.2329193502664566, 0.1676085740327835 ], [ 0.12817563116550446, -0.2277279645204544, 0.02805566042661667 ], [ -0.5297220945358276, -0.4929792284965515, -0.1580561250448227 ], [ -0.5135819911956787, -0.10445647686719894, -0.3498406708240509 ], [ -0.13141226768493652, -0.8718373775482178, 0.03758668899536133 ] ]
null
[ [ 3.0057129859924316, 1.000849962234497, -0.7037000060081482 ], [ 1.000849962234497, 1.6884419918060303, 1.411236047744751 ], [ -0.7037000060081482, 1.411236047744751, 2.915761947631836 ] ]
true
null
null
-85.921181
null
0.573537
1.092615
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:20:50
12861809311912031325667923386154452916761916185787076468619591214788034380600252247192395109183967363648012696302640971307671516035954460985926933634165419
PO_1286180931191203132566792
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_interTd_315_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11232908454444768823676086881619601538382022911880926445745392198247572587489615980930274841099933502816331706298353447997379196405739724072766726969210691
CO_1123290845444476882367608
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 7.1682000160217285, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.3807410001754761, 4.5898590087890625, 1.0603610277175903 ], [ 0.12949100136756897, 5.209015846252441, 3.8627469539642334 ], [ 0.5385439991950989, 2.4123709201812744, 4.754440784454346 ], [ 6.647040843963623, 1.7566349506378174, 1.907623052597046 ], [ 2.5240519046783447, 0.07881499826908112, 5.0819549560546875 ], [ 2.3825531005859375, 1.208204984664917, 2.2561089992523193 ], [ 3.174612045288086, 2.97393798828125, 0.23720400035381317 ], [ 2.419174909591675, 3.8271589279174805, 2.8955650329589844 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9759951609033478740113210131282915274509919694471341752642783303825871286483950807770733123485327329802055743819618132706306663982643426646650103359388301
1
VASP
DFT-PBE
null
[ [ -0.08449740707874298, -0.05830397084355354, 0.2928711771965027 ], [ -0.3551112711429596, 0.02511765994131565, -0.35603150725364685 ], [ 0.12645165622234344, -0.16200539469718933, -0.1909705251455307 ], [ 0.3349263370037079, 0.17252697050571442, -0.006936130113899708 ], [ 0.3657773733139038, 0.6444834470748901, 0.18812987208366394 ], [ -0.35829395055770874, -0.6236153244972229, 0.14044320583343506 ], [ -0.11289551109075546, -0.17105087637901306, -0.12458498775959015 ], [ 0.08368144929409027, 0.1718926876783371, 0.05689302086830139 ] ]
null
[ [ -3.461587905883789, -0.0614130012691021, 0.3376060128211975 ], [ -0.0614130012691021, -4.171608924865723, 0.46372899413108826 ], [ 0.3376060128211975, 0.46372899413108826, -4.602464199066162 ] ]
true
null
null
-18.395641
null
0.425981
0.764555
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:28:00
13178257517732757421296947196082182758876431109298093306255189377044299214223053053891588857176390492880421808044022194452804051569125529309567946723090361
PO_1317825751773275742129694
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_0_315_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
778363736524519390704546715366078559516351142175472344203461427920769872407005651082707943196969158208296559440055284151438489689307097757973722919937609
CO_7783637365245193907045467
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 8.980161666870117, 2.6940488815307617 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.751060962677002, 0.029291000217199326, 3.5561089515686035 ], [ 1.7926830053329468, 8.955037117004395, 16.253528594970703 ], [ 1.7053710222244263, 4.542675018310547, 3.605170965194702 ], [ 1.7422449588775635, 4.518978118896484, 13.578818321228027 ], [ 5.257449150085449, 8.95788288116455, 6.261462211608887 ], [ 5.277586936950684, 0.037285998463630676, 13.540519714355469 ], [ 5.257819175720215, 4.508191108703613, 3.5837700366973877 ], [ 5.19514799118042, 4.461022853851318, 13.578740119934082 ], [ 6.953086853027344, 0.00949500035494566, 1.4053380489349365 ], [ 6.959607124328613, 8.911867141723633, 14.092424392700195 ], [ 6.980341911315918, 4.4707770347595215, 1.4268449544906616 ], [ 0.04275200143456459, 4.515113830566406, 11.382143020629883 ], [ 3.5184099674224854, 8.970987319946289, 4.079716205596924 ], [ 3.520836114883423, 0.005559000186622143, 11.389958381652832 ], [ 3.5298430919647217, 4.467896938323975, 1.3970409631729126 ], [ 3.4649059772491455, 4.557723045349121, 11.427472114562988 ], [ 1.7523560523986816, 2.2211430072784424, 8.485136985778809 ], [ 1.7439570426940918, 2.1870150566101074, 18.591554641723633 ], [ 1.69440495967865, 6.688738822937012, 8.574546813964844 ], [ 1.7942819595336914, 6.657709121704102, 18.58191680908203 ], [ 5.193716049194336, 2.2265470027923584, 8.579553604125977 ], [ 5.217686176300049, 2.2772090435028076, 18.547897338867188 ], [ 5.242568016052246, 6.677652835845947, 8.56061840057373 ], [ 5.2122907638549805, 6.754404067993164, 18.51071548461914 ], [ 6.917926788330078, 2.2908430099487305, 6.370326042175293 ], [ 0.01678900048136711, 2.2754669189453125, 16.32689666748047 ], [ 0.019773000851273537, 6.74907922744751, 6.41276216506958 ], [ 0.014020999893546104, 6.74970006942749, 16.37036895751953 ], [ 3.5064520835876465, 2.2524590492248535, 6.413792133331299 ], [ 3.478991985321045, 2.2580230236053467, 16.39204978942871 ], [ 3.5011539459228516, 6.72625207901001, 6.414425849914551 ], [ 3.51338791847229, 6.753468036651611, 16.367326736450195 ], [ 0.007884000428020954, 0.06669799983501434, 8.58377456665039 ], [ 6.965277194976807, 0.005925000179558992, 18.52155876159668 ], [ 6.970147132873535, 4.544806957244873, 8.63072681427002 ], [ 0.014152999967336655, 4.437420845031738, 18.567684173583984 ], [ 3.504322052001953, 8.96878719329834, 11.291613578796387 ], [ 3.5136020183563232, 0.023377999663352966, 18.573898315429688 ], [ 3.5576839447021484, 4.480895042419434, 8.571249008178711 ], [ 3.4702839851379395, 4.440847873687744, 18.53146743774414 ], [ 1.7363799810409546, 0.04774000123143196, 6.371885776519775 ], [ 1.760998010635376, 8.965831756591797, 19.034954071044922 ], [ 1.6894479990005493, 4.476792812347412, 6.451947212219238 ], [ 1.7604869604110718, 4.479185104370117, 16.363426208496094 ], [ 5.305746078491211, 0.02346700057387352, 6.408031940460205 ], [ 5.237911224365234, 0.038290999829769135, 16.452259063720703 ], [ 5.258649826049805, 4.501502990722656, 6.431087017059326 ], [ 5.205543041229248, 4.5649237632751465, 16.38336181640625 ], [ 6.971495151519775, 2.267199993133545, 3.619152069091797 ], [ 6.970005989074707, 2.192775011062622, 13.523845672607422 ], [ 6.9873151779174805, 6.687273979187012, 3.5622379779815674 ], [ 0.004459000192582607, 6.755352020263672, 13.53089427947998 ], [ 3.493381977081299, 2.2214670181274414, 3.539064884185791 ], [ 3.461719036102295, 2.2568299770355225, 13.556095123291016 ], [ 3.4781699180603027, 6.736259937286377, 3.5893869400024414 ], [ 3.504971981048584, 6.695129871368408, 13.544976234436035 ], [ 1.7901630401611328, 2.3016669750213623, 1.3942919969558716 ], [ 1.7470320463180542, 2.213628053665161, 11.386980056762695 ], [ 1.759793996810913, 6.738626956939697, 21.33584213256836 ], [ 1.7517600059509277, 6.7306227684021, 11.406269073486328 ], [ 5.268909931182861, 2.2072579860687256, 1.4342080354690552 ], [ 5.19442081451416, 2.2496960163116455, 11.403132438659668 ], [ 5.221028804779053, 6.720685005187988, 21.33612060546875 ], [ 5.254401206970215, 6.6984028816223145, 11.408686637878418 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5659103690210833734674319601951720127581531005050907333077123260727441370449020477985574630101812795331996882126692168215684506504938277562323874987273216
1
VASP
DFT-PBE
null
[ [ -0.024659639224410057, -0.14688506722450256, 0.23230083286762238 ], [ -0.14409175515174866, 0.040701091289520264, 0.15893352031707764 ], [ 0.3026314377784729, -0.3667002022266388, 0.3014658987522125 ], [ -0.16583353281021118, -0.2589758038520813, 0.373017281293869 ], [ -0.08590596169233322, -0.0017500700196251273, 0.4086838662624359 ], [ -0.27257561683654785, -0.23136627674102783, 0.6031832695007324 ], [ -0.20066824555397034, -0.15795551240444183, 0.4423351585865021 ], [ 0.33764755725860596, -0.06914664804935455, 0.2683655917644501 ], [ 0.19532722234725952, 2.8273277282714844, 0.4142511785030365 ], [ 0.029578400775790215, 5.579422950744629, 1.2076493501663208 ], [ 0.005218809936195612, 0.08124502748250961, -0.446589857339859 ], [ -0.1416202336549759, -0.24185971915721893, -0.07867641001939774 ], [ 0.0030769999139010906, 4.178269863128662, 0.895153284072876 ], [ -0.0018616700544953346, 2.9361119270324707, 0.5694427490234375 ], [ -0.05216759070754051, 0.10323846340179443, -0.21373200416564941 ], [ 0.005092369858175516, -0.3536711633205414, -0.5612912178039551 ], [ -0.06480050832033157, 0.25084352493286133, 0.6177380084991455 ], [ -0.09872481971979141, 0.08149606734514236, 0.09255959093570709 ], [ 0.24657398462295532, -2.3602445125579834, -0.27406859397888184 ], [ -0.06264671683311462, -2.97098708152771, -0.6888251900672913 ], [ 0.22297610342502594, 0.0781407430768013, 0.4166601896286011 ], [ 0.1892574578523636, -0.11718013137578964, 0.32559728622436523 ], [ -0.11029147356748581, -2.171659231185913, -0.31016579270362854 ], [ 0.06723844259977341, -3.123410940170288, -0.575118899345398 ], [ 0.10776983946561813, -0.04937836155295372, -0.1559334397315979 ], [ -0.057534828782081604, 0.040208831429481506, -0.12600015103816986 ], [ -0.0445399284362793, 0.09073983132839203, -0.4723302125930786 ], [ 0.09824562072753906, 0.00014547999307978898, -0.17762109637260437 ], [ 0.11035077273845673, 0.08378483355045319, -0.680634617805481 ], [ -0.0027862300630658865, 0.03736431896686554, -0.41350460052490234 ], [ -0.17595259845256805, 0.060956861823797226, -0.28414633870124817 ], [ -0.16254493594169617, 0.10451453924179077, -0.35718420147895813 ], [ 0.013267390429973602, -0.3220054805278778, 0.3309481739997864 ], [ 0.16522474586963654, -0.12694287300109863, 0.46250098943710327 ], [ -0.04283234104514122, -0.5787103176116943, 0.27038541436195374 ], [ -0.031655099242925644, 0.11052259057760239, 0.2106846272945404 ], [ -0.0351964607834816, -0.14531545341014862, 0.05135327950119972 ], [ -0.13952822983264923, -0.17256763577461243, 0.20296980440616608 ], [ -0.3691193461418152, -0.08452849835157394, 0.46165499091148376 ], [ 0.03770887106657028, 0.012281229719519615, 0.47572940587997437 ], [ 0.029583759605884552, 2.481981039047241, 0.4597990810871124 ], [ -0.05809054896235466, 3.1110918521881104, 0.6584804058074951 ], [ 0.19902941584587097, 0.029716739431023598, -0.3811471462249756 ], [ -0.07520487159490585, 0.14952130615711212, -0.26702362298965454 ], [ -0.0995955690741539, 2.4041354656219482, 0.3980722725391388 ], [ -0.021871989592909813, 2.9787445068359375, 0.24435049295425415 ], [ 0.005743729881942272, 0.08869189023971558, -0.5370247960090637 ], [ 0.20975041389465332, -0.2634572684764862, -0.27437353134155273 ], [ 0.16188928484916687, -0.07106874883174896, 0.10655537992715836 ], [ 0.21400101482868195, 0.2945500612258911, 0.347133606672287 ], [ -0.019461799412965775, -2.543775796890259, -0.5347933769226074 ], [ 0.018676910549402237, -5.5140700340271, -1.0927106142044067 ], [ 0.03550472855567932, 0.1887003779411316, 0.5893829464912415 ], [ -0.026121199131011963, -0.06362169235944748, 0.453236848115921 ], [ -0.0344768688082695, -4.161419868469238, -0.8411253094673157 ], [ -0.01938619092106819, -2.839843511581421, -0.4225631356239319 ], [ -0.25514551997184753, -0.2008473128080368, -0.19964422285556793 ], [ -0.027194179594516754, 0.11476588249206543, -0.5324926376342773 ], [ -0.004878479987382889, 0.03256633132696152, -0.07696837186813354 ], [ -0.07870025932788849, 0.3378714621067047, -0.44399791955947876 ], [ -0.036328598856925964, 0.2176242470741272, -0.4891839623451233 ], [ 0.13490314781665802, 0.2066373974084854, -0.447339802980423 ], [ 0.0365377813577652, 0.08992873877286911, -0.19886279106140137 ], [ 0.05933690071105957, 0.2853009104728699, -0.4942002296447754 ] ]
null
[ [ -8.13521671295166, 0.501579999923706, 0.7419149875640869 ], [ 0.501579999923706, 54.95876693725586, 17.6318302154541 ], [ 0.7419139742851257, 17.6318302154541, 8.555279731750488 ] ]
true
null
null
-156.449615
null
1.144887
5.7087
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:20:25
9438898448585160219676747033416173353763817829675337240602749331473255663512638926735749863659032125685054661084582866671230554960907524690125027142700393
PO_9438898448585160219676747
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_8_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10789962059579986593756087317495810173883896223582855555289912541520796517742880943253213134100299536231518235693248369776294413358060575729761318707575151
CO_1078996205957998659375608
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 2.4963290691375732 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.001285000005736947, 2.0880160331726074, 2.074676036834717 ], [ 0.011606000363826752, 2.0744850635528564, 6.241034984588623 ], [ 8.310953140258789, 6.237077236175537, 2.083019971847534 ], [ 8.320260047912598, 6.230924129486084, 6.241905212402344 ], [ 4.1649651527404785, 2.075200080871582, 2.0774099826812744 ], [ 4.170032978057861, 2.0900180339813232, 6.236183166503906 ], [ 4.1651082038879395, 6.2285308837890625, 2.077660083770752 ], [ 4.149374008178711, 6.217129230499268, 6.242097854614258 ], [ 8.312758445739746, 0.01486200001090765, 8.323305130004883 ], [ 8.314395904541016, 8.315918922424316, 6.662106990814209 ], [ 8.31956672668457, 4.155701160430908, 8.326306343078613 ], [ 0.010870000347495079, 4.166798114776611, 4.159529209136963 ], [ 4.166885852813721, 0.00963599979877472, 8.318246841430664 ], [ 4.167535781860352, 0.013477000407874584, 4.163778781890869 ], [ 4.169737815856934, 4.15499210357666, 8.318852424621582 ], [ 4.153659820556641, 4.1773600578308105, 4.170900821685791 ], [ 2.081904888153076, 2.0746660232543945, 8.300213813781738 ], [ 2.0798308849334717, 2.0662829875946045, 4.171133041381836 ], [ 2.0674099922180176, 6.217504024505615, 8.320154190063477 ], [ 2.0923221111297607, 6.21029806137085, 4.166574954986572 ], [ 6.229384899139404, 2.0760629177093506, 8.323643684387207 ], [ 6.235334873199463, 2.088676929473877, 4.1602678298950195 ], [ 6.2415971755981445, 6.214749813079834, 8.316673278808594 ], [ 6.234004974365234, 6.233800888061523, 4.1487717628479 ], [ 2.063199996948242, 0.027914000675082207, 2.077404022216797 ], [ 2.0847361087799072, 0.024243999272584915, 6.232204914093018 ], [ 2.0854270458221436, 4.163880825042725, 2.0844171047210693 ], [ 2.0839309692382812, 4.164069175720215, 6.23935604095459 ], [ 6.244198799133301, 0.018841000273823738, 2.088531970977783 ], [ 6.23740291595459, 0.019896000623703003, 6.248465061187744 ], [ 6.242956161499023, 4.158254146575928, 2.0847790241241455 ], [ 6.245996952056885, 4.164979934692383, 6.238644123077393 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7637246777975188891382382269349013093842644328345718169409149494222001947015213659848409681819969247195108132612609937340491993018903163354165370174479587
1
VASP
DFT-PBE
null
[ [ 0.002511309925466776, 0.11465706676244736, 0.039407599717378616 ], [ -0.07869063317775726, 0.16179947555065155, -0.015051480382680893 ], [ 0.031269870698451996, -8.356917381286621, -1.81132972240448 ], [ 0.022612150758504868, -8.801539421081543, -1.9528071880340576 ], [ -0.05361438915133476, 0.15383082628250122, 0.02642533928155899 ], [ -0.01948178932070732, 0.10906939953565598, 0.0032778300810605288 ], [ -0.030145680531859398, -8.224564552307129, -1.812725305557251 ], [ -0.026073480024933815, -7.648136138916016, -1.6413241624832153 ], [ 0.025374870747327805, 8.336310386657715, 1.7973177433013916 ], [ -0.03257600963115692, 8.838956832885742, 1.9233578443527222 ], [ 0.0053512901067733765, -0.133047416806221, -0.01797943003475666 ], [ -0.04134254902601242, -0.15552325546741486, 0.00635408004745841 ], [ -0.03184065967798233, 8.218426704406738, 1.8009947538375854 ], [ 0.05757740139961243, 7.689334869384766, 1.6554067134857178 ], [ -0.04641544073820114, -0.11287906020879745, 0.026720080524683 ], [ 0.0425226092338562, -0.2249290496110916, -0.06293871253728867 ], [ 0.018959060311317444, 0.16050991415977478, 0.08192819356918335 ], [ 0.008306629955768585, 0.19017711281776428, -0.06587851047515869 ], [ -0.030820220708847046, -7.424204349517822, -1.5545768737792969 ], [ 0.05396825820207596, -7.023622989654541, -1.536508560180664 ], [ 0.0595536008477211, 0.1580628603696823, -0.01401835959404707 ], [ 0.04974197968840599, 0.12243325263261795, 0.0093022296205163 ], [ 0.01037594024091959, -7.322380065917969, -1.6304491758346558 ], [ -0.02196796052157879, -7.942699909210205, -1.7570163011550903 ], [ -0.05532453954219818, 7.084354400634766, 1.5022797584533691 ], [ 0.07388965040445328, 7.377037525177002, 1.6116217374801636 ], [ -0.0028270198963582516, -0.17070016264915466, -0.02970317006111145 ], [ -0.038179151713848114, -0.1703413426876068, 0.029044970870018005 ], [ 0.04100048914551735, 7.928069591522217, 1.7978335618972778 ], [ -0.0014667300274595618, 7.34292459487915, 1.606955647468567 ], [ -0.013291159644722939, -0.1309562772512436, 0.002943329978734255 ], [ 0.021320130676031113, -0.14611074328422546, -0.014479990117251873 ] ]
null
[ [ -5.88540506362915, 0.11622100323438644, 0.021503999829292297 ], [ 0.11622100323438644, 132.8946990966797, 27.477632522583008 ], [ 0.021503999829292297, 27.477632522583008, -0.9940680265426636 ] ]
true
null
null
-71.743866
null
4.0958
9.045857
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:09:45
9883977834609600431719890500350586520613576367729828567108040259609420976090414794090901781847987638236563169119720724048633878964405462298726699694592166
PO_9883977834609600431719890
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_8_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5969419078002222364159002686394165269580568410334540210905323832420618166351022917585162671254927174166880243418778701843558727311894042577616685425292779
CO_5969419078002222364159002
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ 2.878993034362793, 0, -9.596641540527344 ] ]
[ [ 5.9092698097229, 0.8517109751701355, -3.603595018386841 ], [ 5.942212104797363, 0.8085860013961792, -8.383426666259766 ], [ 2.9203670024871826, 0.870278000831604, -3.5652410984039307 ], [ 2.949950933456421, 0.8516039848327637, -8.36861515045166 ], [ 5.919466972351074, 5.924977779388428, -3.5950369834899902 ], [ 5.935301780700684, 5.972311973571777, -8.39885425567627 ], [ 2.967215061187744, 5.957060813903809, -3.5823099613189697 ], [ 2.91719388961792, 5.919788837432861, -8.368569374084473 ], [ 1.449808955192566, 1.7221909761428833, -1.217268943786621 ], [ 7.360439777374268, 1.6574490070343018, -6.0061869621276855 ], [ 4.424162864685059, 1.7145600318908691, -1.195937991142273 ], [ 4.463571071624756, 1.7498940229415894, -6.014036178588867 ], [ 1.4966490268707275, 6.819785118103027, -1.2333110570907593 ], [ 7.403697967529297, 6.833032131195068, -6.012071132659912 ], [ 4.458415985107422, 6.826496124267578, -1.2197099924087524 ], [ 4.4070539474487305, 6.897731781005859, -5.977921009063721 ], [ 1.4814029932022095, 3.3663620948791504, -3.6523330211639404 ], [ 7.380188941955566, 3.3395540714263916, -8.350326538085938 ], [ 4.3881402015686035, 3.3635449409484863, -3.5774691104888916 ], [ 4.46710205078125, 3.3399178981781006, -8.353754043579102 ], [ 1.4398750066757202, 8.484915733337402, -3.5776679515838623 ], [ 7.364005088806152, 8.525019645690918, -8.38498306274414 ], [ 4.431359767913818, 8.46882152557373, -3.588304042816162 ], [ 4.407195091247559, 8.530366897583008, -8.409854888916016 ], [ 5.851259231567383, 4.322840213775635, -1.2328829765319824 ], [ 5.919351100921631, 4.3107829093933105, -6.049668788909912 ], [ 2.9689829349517822, 4.297645092010498, -1.1992989778518677 ], [ 2.9643900394439697, 4.298264026641846, -6.015549182891846 ], [ 5.9160380363464355, 9.406660079956055, -1.1980780363082886 ], [ 5.894414901733398, 9.411005020141602, -5.99795389175415 ], [ 2.959566116333008, 9.393835067749023, -1.1982940435409546 ], [ 2.9690539836883545, 9.415316581726074, -6.01768684387207 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1111941001525567367344836731836505968200287942033128390661963361218121174996205332546022022031491466371411567784644974335837231588082541020525132563191227
1
VASP
DFT-PBE
null
[ [ -0.14103640615940094, -0.10401345044374466, 0.019123509526252747 ], [ -0.20573316514492035, 0.045113541185855865, -0.14498750865459442 ], [ 0.14160344004631042, -0.24718454480171204, -0.16594472527503967 ], [ 0.08523395657539368, -0.052295949310064316, -0.16316692531108856 ], [ -0.013081089593470097, -0.006225890014320612, -0.19437451660633087 ], [ -0.24708591401576996, -0.01791095919907093, -0.05540154129266739 ], [ -0.041201360523700714, -0.08420047163963318, -0.13034306466579437 ], [ 0.22358086705207825, 0.0831352099776268, -0.19477443397045135 ], [ 0.07599729299545288, 0.11743990331888199, 0.14920787513256073 ], [ 0.16581757366657257, 0.21732023358345032, 0.11290097236633301 ], [ 0.016369329765439034, 0.02719254046678543, 0.053803540766239166 ], [ -0.1627740114927292, -0.08796022832393646, 0.2000083327293396 ], [ -0.01217592041939497, 0.0366322286427021, 0.2537475526332855 ], [ -0.11945313960313797, 0.08318345993757248, 0.13813188672065735 ], [ -0.024769699200987816, 0.14036117494106293, 0.14639854431152344 ], [ 0.14141875505447388, -0.21473248302936554, -0.1187596321105957 ], [ -0.11452188342809677, 0.19314512610435486, 0.106124147772789 ], [ 0.06844574213027954, 0.18508152663707733, -0.22704072296619415 ], [ 0.16027553379535675, 0.1413700431585312, -0.16027279198169708 ], [ -0.14150823652744293, 0.24196116626262665, -0.33551380038261414 ], [ 0.14533798396587372, 0.13489827513694763, -0.15409089624881744 ], [ 0.04635462164878845, -0.07894732803106308, -0.07849355787038803 ], [ -0.07339829951524734, 0.2654964327812195, -0.007755479775369167 ], [ -0.0045522297732532024, -0.1340983510017395, -0.021108979359269142 ], [ 0.2874721884727478, -0.27956071496009827, 0.19796699285507202 ], [ -0.048256028443574905, -0.027568839490413666, 0.261299729347229 ], [ -0.18697062134742737, -0.1481274962425232, 0.0873904600739479 ], [ 0.025764839723706245, -0.10544587671756744, 0.1399986296892166 ], [ -0.028044359758496284, -0.055882979184389114, 0.023434309288859367 ], [ 0.02367044985294342, -0.16416126489639282, 0.08188837766647339 ], [ 0.02770272083580494, -0.05349363014101982, -0.025748370215296745 ], [ -0.07001505047082901, -0.048868630081415176, 0.20633941888809204 ] ]
null
[ [ -4.57569694519043, 0.17144399881362915, 0.0032369999680668116 ], [ 0.17144399881362915, -6.444838047027588, -0.25505098700523376 ], [ 0.0032369999680668116, -0.25505098700523376, -2.5985679626464844 ] ]
true
null
null
-86.663452
null
0.23041
0.447197
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:40:27
6384990391747849286355086974153085532261638105497605082746588540582767672955014153923747049176843317309105414584072631618441371139499216383507141150711493
PO_6384990391747849286355086
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_11_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8916910601657529134746741521440984277829339298597837156093934307507064376637635560597121065792551832637618949972246069968960341224976851286160037074551437
CO_8916910601657529134746741
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 2.756999969482422, 0, 0 ], [ 0, 2.756999969482422, 0 ], [ 0, 0, 2.756999969482422 ] ]
[ [ 0.016359999775886536, 0.08018100261688232, 2.670944929122925 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1413102454931597909361862405302875225444082848671431267509108202997849182028191312523018658971776973796223442257020474366672854035330939086282671895183319
1
VASP
DFT-PBE
null
[ [ 0.0005278200260363519, 0.00013780999870505184, -0.0003523399936966598 ] ]
null
[ [ -0.14287899434566498, -0.000007000000096013537, 0.0000019999999949504854 ], [ -0.000007000000096013537, -0.1426820009946823, 0.000006000000212225132 ], [ 0.0000019999999949504854, 0.000006000000212225132, -0.14276200532913208 ] ]
true
null
null
-2.380299
null
0.000649
0.000649
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:31:57
12409022219881299807881139241914647496797016433304824404402537632839537828308878784783093439329832218595907888682352278651569679515306661777578046003569804
PO_1240902221988129980788113
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_5_sc_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11359865814026100604440231191991238985382789414795470489466236283252170790712187735053115180660816629000354224580697042305940868728305118758859833339261474
CO_1135986581402610060444023
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 11.674210548400879, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7528270483016968, 0.06502500176429749, 3.5394110679626465 ], [ 1.8398250341415405, 11.625662803649902, 13.565990447998047 ], [ 1.6721470355987549, 4.59092903137207, 3.653675079345703 ], [ 1.7295819520950317, 4.545129776000977, 13.622641563415527 ], [ 5.274578094482422, 11.632990837097168, 3.5708730220794678 ], [ 5.308241844177246, 0.0767970010638237, 13.544569969177246 ], [ 5.2682671546936035, 4.5263872146606445, 3.614422082901001 ], [ 5.1588311195373535, 4.429541110992432, 13.61796760559082 ], [ 6.923759937286377, 11.65867805480957, 1.3719769716262817 ], [ 6.933043003082275, 11.491765022277832, 11.380400657653809 ], [ 6.972255229949951, 4.452693939208984, 1.4195749759674072 ], [ 0.0847959965467453, 4.531735897064209, 11.363971710205078 ], [ 3.5437068939208984, 11.616464614868164, 1.3401540517807007 ], [ 3.5506980419158936, 11.646588325500488, 11.366735458374023 ], [ 3.5685720443725586, 4.447225093841553, 1.3662309646606445 ], [ 3.432615041732788, 4.61792516708374, 11.43851089477539 ], [ 1.7561500072479248, 2.2058908939361572, 8.424113273620605 ], [ 1.736325979232788, 2.1253299713134766, 18.64898681640625 ], [ 1.6477609872817993, 6.6751251220703125, 8.606646537780762 ], [ 1.8433459997177124, 6.610796928405762, 18.630277633666992 ], [ 5.150763988494873, 2.2093870639801025, 8.615432739257812 ], [ 5.200139999389648, 2.3081319332122803, 18.566898345947266 ], [ 5.244476795196533, 6.660265922546387, 8.57859992980957 ], [ 5.184279918670654, 6.805551052093506, 18.49581527709961 ], [ 6.844552040100098, 2.3353660106658936, 6.324522018432617 ], [ 0.032600998878479004, 2.3075859546661377, 16.255420684814453 ], [ 0.03838999941945076, 6.762063026428223, 6.405858993530273 ], [ 0.034348998218774796, 6.759596824645996, 16.35023307800293 ], [ 3.5254130363464355, 2.2607309818267822, 6.3925461769104 ], [ 3.462801933288574, 2.2699759006500244, 16.38094139099121 ], [ 3.503730058670044, 6.709174156188965, 6.41707706451416 ], [ 3.5249440670013428, 6.773740768432617, 16.337337493896484 ], [ 0.017806999385356903, 0.13978999853134155, 8.614701271057129 ], [ 6.945949077606201, 0.016498999670147896, 18.509885787963867 ], [ 6.948732852935791, 4.585638999938965, 8.71623420715332 ], [ 0.029120000079274178, 4.387091159820557, 18.60357093811035 ], [ 3.513633966445923, 11.653108596801758, 8.631855010986328 ], [ 3.531604051589966, 0.04961499944329262, 18.609647750854492 ], [ 3.613619089126587, 4.471289157867432, 8.599913597106934 ], [ 3.4450290203094482, 4.390374183654785, 18.538436889648438 ], [ 1.7227979898452759, 0.06862299889326096, 6.321351051330566 ], [ 1.7768839597702026, 11.611688613891602, 16.28372573852539 ], [ 1.6337929964065552, 4.462782859802246, 6.48659086227417 ], [ 1.7724430561065674, 4.473759174346924, 16.32669448852539 ], [ 5.371460914611816, 0.01270699966698885, 6.392003059387207 ], [ 5.232022762298584, 0.0447160005569458, 16.489301681518555 ], [ 5.278684139251709, 4.518971920013428, 6.435649871826172 ], [ 5.1754889488220215, 4.637519836425781, 16.36835479736328 ], [ 6.960740089416504, 2.289339065551758, 3.673820972442627 ], [ 6.9601898193359375, 2.1475911140441895, 13.505366325378418 ], [ 6.9842939376831055, 6.6808319091796875, 3.565561056137085 ], [ 0.006318999920040369, 6.818758010864258, 13.532574653625488 ], [ 3.4944698810577393, 2.203871011734009, 3.5260539054870605 ], [ 3.424355983734131, 2.2677009105682373, 13.578558921813965 ], [ 3.4627609252929688, 6.7763237953186035, 3.621083974838257 ], [ 3.5179800987243652, 6.693171977996826, 13.55781364440918 ], [ 1.8279969692230225, 2.352595090866089, 1.361778974533081 ], [ 1.746101975440979, 2.1790249347686768, 11.352987289428711 ], [ 1.7752410173416138, 6.733451843261719, 1.3347970247268677 ], [ 1.7555569410324097, 6.729878902435303, 11.406227111816406 ], [ 5.298809051513672, 2.1690800189971924, 1.4329559803009033 ], [ 5.148527145385742, 2.2597949504852295, 11.391789436340332 ], [ 5.199343204498291, 6.700446128845215, 1.3287930488586426 ], [ 5.270921230316162, 6.657281875610352, 11.409175872802734 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1241090431062980964005356565392434909432097125440764314926921783709177897838622482627451694843743528860992049494348753016392504197466493046486557491215108
1
VASP
DFT-PBE
null
[ [ -0.1258513331413269, -0.05941244959831238, -0.0233349297195673 ], [ -0.1746746003627777, 0.052664048969745636, -0.17585134506225586 ], [ 0.5096498727798462, -0.4924614429473877, 0.11953634023666382 ], [ -0.2615000903606415, -0.23356963694095612, 0.10204839706420898 ], [ -0.06575767695903778, 0.11766520887613297, 0.24979503452777863 ], [ -0.5092303156852722, -0.3193773925304413, 0.5434821248054504 ], [ -0.3421081602573395, -0.12163826823234558, 0.29749158024787903 ], [ 0.5106884837150574, 0.010302280075848103, 0.00855259969830513 ], [ 0.35600438714027405, 0.006820229813456535, -0.23939412832260132 ], [ 0.15479063987731934, 0.3161931335926056, -0.11995133757591248 ], [ -0.012756859883666039, 0.15330514311790466, -0.2645631730556488 ], [ -0.1760057955980301, -0.4521292746067047, 0.41093185544013977 ], [ -0.07317914813756943, 0.1551557034254074, 0.25372514128685 ], [ -0.007213890086859465, -0.03388023003935814, -0.012422479689121246 ], [ -0.011935779824852943, 0.17759093642234802, 0.03363887965679169 ], [ 0.03577873855829239, -0.6844434142112732, -0.48690521717071533 ], [ -0.02919073961675167, 0.4473068416118622, 0.6261192560195923 ], [ -0.15366694331169128, 0.1682770848274231, -0.32316339015960693 ], [ 0.5038198232650757, 0.13615670800209045, 0.19643348455429077 ], [ -0.1596028059720993, 0.09523069858551025, -0.4207611083984375 ], [ 0.3464318811893463, 0.10458380728960037, 0.22727395594120026 ], [ 0.30361446738243103, -0.2566213607788086, 0.1416834443807602 ], [ -0.05007883161306381, 0.5063843727111816, 0.2253296673297882 ], [ 0.13283738493919373, -0.31701382994651794, 0.2543463110923767 ], [ 0.219952791929245, -0.3043464422225952, 0.3143470883369446 ], [ -0.12836937606334686, -0.08561956137418747, 0.1977146565914154 ], [ -0.12806300818920135, 0.033326730132102966, -0.3870684802532196 ], [ 0.15415632724761963, -0.10920558869838715, 0.035724639892578125 ], [ 0.20361390709877014, 0.03051391988992691, -0.6920337677001953 ], [ 0.03062118962407112, -0.09280604869127274, -0.24091221392154694 ], [ -0.22596371173858643, -0.12414123862981796, -0.10555347800254822 ], [ -0.43931129574775696, 0.17398370802402496, -0.18354177474975586 ], [ 0.0021793299820274115, -0.277584046125412, 0.18179742991924286 ], [ 0.23174823820590973, -0.02391863986849785, 0.3960298001766205 ], [ -0.09100685268640518, -0.8835808038711548, -0.1599738448858261 ], [ 0.011731590144336224, 0.31202420592308044, -0.07383786886930466 ], [ -0.11420013010501862, -0.020626280456781387, -0.29034048318862915 ], [ -0.13377439975738525, -0.16410937905311584, -0.12874536216259003 ], [ -0.6365094184875488, -0.0025872299447655678, 0.3538995385169983 ], [ 0.024470560252666473, 0.14372007548809052, 0.3454667329788208 ], [ -0.07970374077558517, 0.13939613103866577, 0.0681660920381546 ], [ -0.018811609596014023, 0.2619696855545044, 0.3316951394081116 ], [ 0.3453412652015686, 0.05053650960326195, -0.23960989713668823 ], [ -0.1039230227470398, 0.28552940487861633, 0.06215614080429077 ], [ -0.2659493386745453, -0.04985123127698898, -0.13745470345020294 ], [ -0.13116618990898132, 0.08635278046131134, -0.8749200105667114 ], [ -0.0620841383934021, 0.25196993350982666, -0.44047605991363525 ], [ 0.36302730441093445, -0.4838189482688904, -0.017153190448880196 ], [ 0.24454744160175323, -0.11333022266626358, -0.36933737993240356 ], [ 0.45340847969055176, 0.5825182795524597, 0.12964731454849243 ], [ -0.1432173103094101, 0.4475999176502228, 0.042869988828897476 ], [ -0.09410104155540466, -0.19883793592453003, 0.3783949613571167 ], [ 0.09894257038831711, 0.31958824396133423, 0.5535900592803955 ], [ -0.06363386660814285, -0.10241837799549103, 0.28876325488090515 ], [ 0.07250992953777313, -0.1370604783296585, -0.054536569863557816 ], [ 0.0162836704403162, 0.1793990284204483, 0.2600659430027008 ], [ -0.3831898272037506, -0.4485761523246765, 0.14151553809642792 ], [ -0.0255559291690588, 0.0388779416680336, -0.4720844328403473 ], [ 0.024336719885468483, -0.19720977544784546, 0.38978907465934753 ], [ -0.10700911283493042, 0.3835168182849884, -0.26359397172927856 ], [ -0.11021684110164642, 0.23656637966632843, -0.3853580951690674 ], [ 0.20465652644634247, 0.213028684258461, -0.2643941342830658 ], [ 0.028765790164470673, 0.003312960034236312, 0.04886135831475258 ], [ 0.05327901989221573, 0.16748057305812836, -0.36349841952323914 ] ]
null
[ [ -28.284957885742188, 0.6710190176963806, 1.080960988998413 ], [ 0.6710190176963806, -14.043540000915527, 0.4208410084247589 ], [ 1.0809619426727295, 0.42083999514579773, 1.2347500324249268 ] ]
true
null
null
-149.706131
null
0.437188
0.902546
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:53:58
12668657524694979444332117629944428022098375466571819677031047383324041867207927297621399009514893014779836340907046147607411727993805653071323612043238176
PO_1266865752469497944433211
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_13", "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9997778901623328682673293343042945688453044622423306734106034200063526098411759323092427036958919093995341933890340749734038308848289974662654248115902206
CO_9997778901623328682673293
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ 0, 0, 24.605642318725586 ] ]
[ [ 2.928291082382202, -4.978798866271973, 4.683422088623047 ], [ 0.09447299689054489, -0.042695000767707825, 14.200187683105469 ], [ 4.287023067474365, -2.4085140228271484, 4.784146785736084 ], [ 4.369795799255371, -2.4621710777282715, 14.241196632385254 ], [ 1.4842360019683838, -2.563260078430176, 4.704549789428711 ], [ 1.5300630331039429, -2.4559409618377686, 14.161820411682129 ], [ 2.9438250064849854, 0.05087599903345108, 4.733264923095703 ], [ 2.8230819702148438, -0.043021999299526215, 14.23709487915039 ], [ 5.756846904754639, -0.027854999527335167, 24.58059310913086 ], [ 2.8598690032958984, 4.8579020500183105, 9.468833923339844 ], [ 1.4486290216445923, 2.4778599739074707, 0.03349199891090393 ], [ 1.5329869985580444, 2.573678970336914, 9.456653594970703 ], [ 1.5079829692840576, -2.582969903945923, 24.540992736816406 ], [ 1.5279769897460938, -2.547429084777832, 9.457418441772461 ], [ 2.9835588932037354, -0.04784400016069412, 24.578876495361328 ], [ 2.8518409729003906, 0.13675600290298462, 9.544419288635254 ], [ 1.4657080173492432, -0.8938800096511841, 6.922019004821777 ], [ 1.4419840574264526, -0.9599440097808838, 16.668413162231445 ], [ 2.7997469902038574, 1.619042992591858, 7.116617202758789 ], [ 3.0037999153137207, 1.5626280307769775, 16.65237045288086 ], [ 2.808722972869873, -3.4092841148376465, 7.1240692138671875 ], [ 2.8757729530334473, -3.2972640991210938, 16.566970825195312 ], [ 4.368836879730225, -0.9184899926185608, 7.093835830688477 ], [ 4.317462921142578, -0.7624070048332214, 16.501256942749023 ], [ 1.3197740316390991, 0.9379220008850098, 2.3107030391693115 ], [ 1.4900100231170654, 0.9127650260925293, 11.735471725463867 ], [ 2.9589650630950928, 3.388293981552124, 2.3980460166931152 ], [ 2.9426279067993164, 3.3943300247192383, 11.824393272399902 ], [ 2.9342989921569824, -1.6531339883804321, 2.400365114212036 ], [ 2.8893020153045654, -1.6461219787597656, 11.86065673828125 ], [ 4.37256383895874, 0.8253939747810364, 2.397073984146118 ], [ 4.413890838623047, 0.8791189789772034, 11.82155704498291 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1842480233273416438468112239739699123530608013559042123017569234936690163356477516356685502995784164594879757649300257902880879725838897363540610124518067
1
VASP
DFT-PBE
null
[ [ 0.14271202683448792, -0.24950778484344482, 0.19964748620986938 ], [ -0.5516200065612793, 0.4419044852256775, 0.03619766980409622 ], [ 0.5051355361938477, -0.4699259102344513, -0.2687779664993286 ], [ 0.3169640898704529, -0.3518785536289215, -0.1054404079914093 ], [ -0.39328473806381226, 0.2538626790046692, 0.013961900025606155 ], [ -0.46666210889816284, -0.7871053814888, 0.28009656071662903 ], [ -0.3157358169555664, 0.15217560529708862, -0.2111440747976303 ], [ 0.5979166626930237, 0.698466956615448, -0.1841244250535965 ], [ 0.4611555337905884, -0.19584619998931885, -0.1010206788778305 ], [ 0.4445888102054596, 1.0952972173690796, -0.26871058344841003 ], [ 0.24051819741725922, 0.04795891046524048, -0.3269539773464203 ], [ -0.8469515442848206, -0.38684943318367004, 0.050566740334033966 ], [ -0.23978665471076965, 0.2607085406780243, 0.1296813189983368 ], [ 0.13262255489826202, 0.1430797129869461, -0.05260073021054268 ], [ -0.48832860589027405, 0.08683475106954575, 0.03282373026013374 ], [ 0.30027535557746887, -0.8076698184013367, -0.6021024584770203 ], [ -0.19148340821266174, 0.044967759400606155, 0.7191894054412842 ], [ -0.28210413455963135, 0.5076590180397034, -0.019110610708594322 ], [ 0.3131970167160034, 0.05838191881775856, -0.15409518778324127 ], [ -0.7203283309936523, 0.5691776871681213, -0.12199582159519196 ], [ 0.21676214039325714, -0.17628343403339386, 0.011853810399770737 ], [ 0.5477188229560852, -0.4428771138191223, 0.06739608198404312 ], [ -0.16770325601100922, 0.39629310369491577, 0.14172296226024628 ], [ 0.5199260711669922, -0.5776711702346802, 0.3402348458766937 ], [ 0.7826367020606995, -0.3938555121421814, 0.21686184406280518 ], [ -0.29563894867897034, -0.010476239956915379, 0.7276330590248108 ], [ -0.06946276128292084, -0.19404497742652893, -0.21034683287143707 ], [ -0.08406209200620651, -0.09122613817453384, 0.24944035708904266 ], [ -0.2594064772129059, 0.27961811423301697, -0.25041496753692627 ], [ 0.3334837257862091, 0.11724106967449188, -0.26036906242370605 ], [ -0.43142059445381165, 0.14434519410133362, -0.37372899055480957 ], [ -0.05268025025725365, -0.16444765031337738, 0.2933432459831238 ] ]
null
[ [ 4.639866828918457, -0.52115398645401, -0.2525720000267029 ], [ -0.52115398645401, 7.436689853668213, 0.15802499651908875 ], [ -0.2525720000267029, 0.15802499651908875, 8.86447811126709 ] ]
true
null
null
-83.289024
null
0.600892
1.212246
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:39:52
8242548161207370887852730118297118781602709443258838459345968904158682811857658088503533970399755608853609671858027085943969382991000992882731962075745337
PO_8242548161207370887852730
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_4_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8940394501616550556276372159404656584789295788632001971204229029475215028272868011662008301794993387013061097638102472629189888633041097399362189977059604
CO_8940394501616550556276372
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -3.529560089111328, 0 ], [ 2.9111320972442627, 3.529560089111328, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.09502699971199036, 0.006240000016987324, 4.726719856262207 ], [ 0.10334300249814987, -0.0056059998460114, 14.195767402648926 ], [ 4.357654094696045, -1.083603024482727, 4.731987953186035 ], [ 4.365151882171631, -1.0874160528182983, 14.19397258758545 ], [ 4.369691848754883, 1.0912760496139526, 4.735294818878174 ], [ 4.373745918273926, 1.1021859645843506, 14.197060585021973 ], [ 2.821229934692383, 0.005107000004500151, 4.7328009605407715 ], [ 2.8097989559173584, -0.005431000143289566, 14.200202941894531 ], [ 0.08682700246572495, -0.002638000063598156, 18.926071166992188 ], [ 0.08913300186395645, -0.020055999979376793, 9.465056419372559 ], [ 4.364706039428711, -1.1000100374221802, 0.010881000198423862 ], [ 4.372387886047363, -1.0895780324935913, 9.46863842010498 ], [ 4.371057033538818, 1.0889619588851929, 18.915363311767578 ], [ 4.372737884521484, 1.092265009880066, 9.45704174041748 ], [ 2.8261940479278564, -0.004645000211894512, 18.925329208374023 ], [ 2.8131940364837646, 0.015143999829888344, 9.473592758178711 ], [ 1.548225998878479, -0.8459669947624207, 7.077751159667969 ], [ 1.5470800399780273, -0.8525300025939941, 16.571500778198242 ], [ 2.9008469581604004, 1.5892390012741089, 7.100584030151367 ], [ 2.9198920726776123, 1.5838350057601929, 16.57058334350586 ], [ 2.90323805809021, -3.2787880897521973, 7.100453853607178 ], [ 2.9089269638061523, -3.2682979106903076, 16.56109619140625 ], [ 4.272871971130371, -0.8496649861335754, 7.0970611572265625 ], [ 4.2689080238342285, -0.8330050110816956, 16.554000854492188 ], [ 1.534548044204712, 0.8509669899940491, 2.359657049179077 ], [ 1.5518250465393066, 0.8478119969367981, 11.817974090576172 ], [ 2.9170949459075928, 3.2768828868865967, 2.3697140216827393 ], [ 2.916543960571289, 3.278014898300171, 11.828557014465332 ], [ 2.9127120971679688, -1.5926120281219482, 2.370306968688965 ], [ 2.9087300300598145, -1.592157006263733, 11.83371639251709 ], [ 4.275296211242676, 0.8391410112380981, 2.369791030883789 ], [ 4.277592182159424, 0.8449320197105408, 11.827574729919434 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8554795304572093878441745141922751581593108037406560360111694298269642394237527661397814428949927002279545422962616429741823607074607614652784747805786293
1
VASP
DFT-PBE
null
[ [ 37.39875793457031, -0.5559008717536926, 0.0956147313117981 ], [ 36.468013763427734, 0.07543957233428955, 0.006750340107828379 ], [ 0.8099406361579895, -34.0900764465332, -2.843395471572876 ], [ -0.016339730471372604, -33.12289810180664, -3.026801586151123 ], [ -0.31697654724121094, 34.21410369873047, 2.9957714080810547 ], [ -0.7597349882125854, 32.18598175048828, 2.775437831878662 ], [ -37.85677719116211, 0.4879029095172882, -0.07300694286823273 ], [ -35.60979461669922, 0.8331170678138733, 0.06573691219091415 ], [ 37.97211837768555, -0.40325725078582764, 0.041704799979925156 ], [ 38.473175048828125, 0.7193908095359802, -0.03496897965669632 ], [ 0.10313262790441513, -33.8861083984375, 2.8709189891815186 ], [ -2.673551559448242, -33.8408203125, 2.813354015350342 ], [ -0.6028735041618347, 34.024539947509766, -2.8250503540039062 ], [ 0.26903945207595825, 33.58803176879883, -3.132500410079956 ], [ -37.426143646240234, 0.22650431096553802, 0.025488590821623802 ], [ -36.0135612487793, -0.5243678689002991, 0.13537968695163727 ], [ 35.79157638549805, -0.07120218127965927, -0.38292592763900757 ], [ 36.35409164428711, 0.8311171531677246, 0.08172915875911713 ], [ 1.0016989707946777, -32.79093933105469, 0.2692854404449463 ], [ -1.9138060808181763, -31.805871963500977, 0.10815229266881943 ], [ 1.0691187381744385, 33.531978607177734, 0.20165550708770752 ], [ 1.2467854022979736, 32.77058029174805, -0.10149478912353516 ], [ -37.91504669189453, 0.2392614334821701, 0.051293548196554184 ], [ -35.76573944091797, -0.8001670837402344, 0.09117896109819412 ], [ 38.39423751831055, -0.13070547580718994, -0.21957136690616608 ], [ 36.49018478393555, 0.18641310930252075, -0.19149287045001984 ], [ -0.023268569260835648, -34.286869049072266, -0.07670307159423828 ], [ 0.5343073606491089, -33.62318420410156, 0.24116651713848114 ], [ -1.2752926349639893, 33.50664138793945, 0.11054717004299164 ], [ 0.3800845742225647, 32.938072204589844, 0.22785450518131256 ], [ -37.118953704833984, -0.03904891014099121, -0.26808977127075195 ], [ -37.464927673339844, -0.38637641072273254, -0.032952651381492615 ] ]
null
[ [ 1008.279052734375, 0.9094330072402954, -1.5097479820251465 ], [ 0.9094330072402954, 668.0773315429688, -1.0300049781799316 ], [ -1.5097479820251465, -1.0300049781799316, 211.240478515625 ] ]
true
null
null
124.534767
null
35.252025
38.479916
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:30:58
5578123973787089854573723128764541692926041700408586597701902704112285553795751827037111557743850179401695428012014875232903644879672978710458111245420596
PO_5578123973787089854573723
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_3_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11705375925324440586417866664772401163482222707867657743678827731414995232579980252966720979837972826541021920204672736966884921828366121062649126580143385
CO_1170537592532444058641786
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 2.756999969482422, 0, 0 ], [ 0, 2.756999969482422, 0 ], [ 0, 0, 2.756999969482422 ] ]
[ [ 0.010408000089228153, 0.051024001091718674, 2.7022368907928467 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1064493367653724493516012765815025381187583765698483841085444532440226623198294271240732557260795638730159453153527968575071171376544273510638735251201270
1
VASP
DFT-PBE
null
[ [ 0.00015407000319100916, -0.00025752000510692596, 0.0002730799897108227 ] ]
null
[ [ -0.14282099902629852, -0.000003000000106112566, 0.000012000000424450263 ], [ -0.000003000000106112566, -0.14315199851989746, 0.00004999999873689376 ], [ 0.000012000000424450263, 0.00004999999873689376, -0.14308799803256989 ] ]
true
null
null
-2.380309
null
0.000406
0.000406
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:30:02
10403659026659023814035437630979626229438645098704493991643021125118320015636648560667279608190602987320884512640910607939232084836288146103640299616465105
PO_1040365902665902381403543
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_1260_5_sc_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10045943117483056278211277611356524873049723815621103959686436306875006215790775682378715522498232879531094621186883851968878214461753152549187306963064782
CO_1004594311748305627821127
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, 0 ], [ -1.3767000436782837, -1.7009259462356567, -14.409299850463867 ] ]
[ [ -2.840562105178833, 0.1521729975938797, -0.2153259962797165 ], [ 1.7360869646072388, 4.216451168060303, -7.2855448722839355 ], [ -1.5425699949264526, 2.7773869037628174, -0.049508001655340195 ], [ 0.056113000959157944, 1.87601900100708, -7.220372200012207 ], [ -2.798171043395996, 5.064536094665527, -0.17866599559783936 ], [ -4.193800926208496, -0.6625710129737854, -7.338200092315674 ], [ -4.277026176452637, 2.637428045272827, -0.13905900716781616 ], [ -3.028083086013794, 1.655061960220337, -7.212255001068115 ], [ -0.05456199869513512, 1.646435022354126, -2.4933459758758545 ], [ -4.458721160888672, 0.5479059815406799, -9.66287612915039 ], [ 1.5283260345458984, 4.166985034942627, -2.4054009914398193 ], [ -2.7356550693511963, 3.4614338874816895, -9.683226585388184 ], [ -2.788378953933716, 1.5852999687194824, -2.5780539512634277 ], [ -1.2939109802246094, 0.8045470118522644, -9.66556167602539 ], [ -1.2726620435714722, 4.1636810302734375, -2.5152859687805176 ], [ -0.006020999979227781, 3.635387897491455, -9.514010429382324 ], [ -5.769122123718262, -0.0795769989490509, -5.185676097869873 ], [ -4.332714080810547, -1.0145989656448364, -11.871228218078613 ], [ -4.509647846221924, 2.47271990776062, -4.821214199066162 ], [ -2.675112009048462, 1.5429270267486572, -11.843195915222168 ], [ -3.011910915374756, -0.052990999072790146, -4.833446025848389 ], [ -1.4428819417953491, -0.6855120062828064, -12.028600692749023 ], [ -1.3712480068206787, 2.421715021133423, -4.887784957885742 ], [ 0.018720999360084534, 1.9132620096206665, -12.122804641723633 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8787190792590076549472571473698650511572001099123615889256365861328516555832885510439707854752509879503229879062504539616970709301385226357529645785931650
1
VASP
DFT-PBE
null
[ [ 0.11945825815200806, -0.3134738504886627, 0.5196320414543152 ], [ -0.644746720790863, 0.17928311228752136, -0.423073947429657 ], [ 0.9595547318458557, -1.1690703630447388, -0.2984371483325958 ], [ -0.29778218269348145, -0.27234920859336853, -0.6176614761352539 ], [ -0.3948638141155243, 0.9343790411949158, 0.14042897522449493 ], [ -0.6118726134300232, -1.2351939678192139, 1.0692538022994995 ], [ -0.6490420699119568, -0.7631657719612122, -0.30859464406967163 ], [ 1.042183518409729, 0.7435970306396484, -0.18398039042949677 ], [ 0.7412425875663757, -0.32934972643852234, 0.1988515853881836 ], [ 0.1953125298023224, 3.78047776222229, -0.40571129322052 ], [ 0.46922796964645386, -0.047018129378557205, -0.7429377436637878 ], [ -1.7820433378219604, -1.9997440576553345, 0.5891752243041992 ], [ -0.6216741800308228, 0.5404367446899414, 0.15486693382263184 ], [ -0.11046694964170456, 0.503219723701477, 0.7609787583351135 ], [ -0.7431663274765015, 0.199025496840477, -0.03035782091319561 ], [ 1.9819751977920532, -1.962450385093689, -0.5269280076026917 ], [ -0.2898491322994232, -0.04417626932263374, 1.4819320440292358 ], [ -0.4105111360549927, 1.162326693534851, -1.3502219915390015 ], [ 0.7178100943565369, 0.33848026394844055, 0.13121585547924042 ], [ -1.6202057600021362, 1.292559027671814, -0.02384454943239689 ], [ 0.7314020991325378, -0.05528784915804863, -0.2993830740451813 ], [ 0.8023070693016052, -1.1691393852233887, -0.24915829300880432 ], [ -0.6974601149559021, 0.21622510254383087, -0.15737409889698029 ], [ 1.1134954690933228, -0.5302372574806213, 0.5713313817977905 ] ]
null
[ [ 6.321416854858398, -3.7764270305633545, -0.23167799413204193 ], [ -3.7764270305633545, 12.108074188232422, 2.4065189361572266 ], [ -0.23167799413204193, 2.4065189361572266, 14.006266593933105 ] ]
true
null
null
-61.774044
null
1.374359
3.807199
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:53:04
6384258622734280136413963148339635874468227867851178212550155591205510234218758729797952401213947859477375969476697590378579789234266613260614668817122655
PO_6384258622734280136413963
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_10_10" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12846807996370774712014000608024692179945396147106722384510903243480764662387847540653353743445544942443737489576140095038221248301860646700063507638562077
CO_1284680799637077471201400
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 13.296753883361816, 0 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.004920999985188246, 0.8589839935302734, -3.60794997215271 ], [ 0.04617299884557724, 0.8049920201301575, -8.383186340332031 ], [ 2.9123950004577637, 0.8822020292282104, -3.560067892074585 ], [ 2.9494190216064453, 0.8587340116500854, -8.364686965942383 ], [ 0.017673999071121216, 5.920252799987793, -3.597606897354126 ], [ 0.03745400160551071, 5.979337215423584, -8.402718544006348 ], [ 2.9707980155944824, 5.960271835327148, -3.581670045852661 ], [ 2.908621072769165, 5.9138689041137695, -8.364969253540039 ], [ 1.4431179761886597, 1.719985008239746, -1.2182890176773071 ], [ 1.449949026107788, 1.6390429735183716, -6.004895210266113 ], [ 4.422852039337158, 1.7103739976882935, -1.1916069984436035 ], [ 4.47211217880249, 1.7544440031051636, -6.014634132385254 ], [ 1.5016429424285889, 6.814486026763916, -1.2382320165634155 ], [ 1.50381600856781, 6.831023216247559, -6.01214599609375 ], [ 4.465516090393066, 6.82282018661499, -1.2211660146713257 ], [ 4.401709079742432, 6.911612033843994, -5.969686031341553 ], [ 1.482583999633789, 3.3613810539245605, -3.6689300537109375 ], [ 1.4746500253677368, 3.3279221057891846, -8.342342376708984 ], [ 4.3780927658081055, 3.357825994491577, -3.5756568908691406 ], [ 4.476627826690674, 3.3283960819244385, -8.346500396728516 ], [ 1.4308520555496216, 8.481907844543457, -3.5758309364318848 ], [ 1.454421043395996, 8.532055854797363, -8.385360717773438 ], [ 4.431947231292725, 8.461816787719727, -3.5890159606933594 ], [ 4.401925086975098, 8.538661003112793, -8.416346549987793 ], [ 5.837907791137695, 4.332217216491699, -1.237671971321106 ], [ 0.0175160001963377, 4.317338943481445, -6.058999061584473 ], [ 2.9728200435638428, 4.300814151763916, -1.195749044418335 ], [ 2.967336893081665, 4.301651954650879, -6.016480922698975 ], [ 0.013319999910891056, 9.406856536865234, -1.194545030593872 ], [ 5.891825199127197, 9.412433624267578, -5.994877815246582 ], [ 2.961146116256714, 9.39085578918457, -1.1948130130767822 ], [ 2.973004102706909, 9.417741775512695, -6.019561767578125 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2862597506334385134714640650919170775128869609362798556611236510581991694593677990907810126364284613383865264878941438158344755172567244697835174832091919
1
VASP
DFT-PBE
null
[ [ -0.13775694370269775, 0.16654032468795776, 0.029827479273080826 ], [ -0.15318648517131805, 0.1664804071187973, -0.09763097763061523 ], [ 0.14879806339740753, 0.06721848249435425, -0.11847904324531555 ], [ 0.10915576666593552, 0.1180165484547615, -0.10272540152072906 ], [ -0.017842819914221764, -0.11781451851129532, -0.21522758901119232 ], [ -0.24778595566749573, -0.14117704331874847, -0.053874511271715164 ], [ -0.05337236076593399, -0.20666347444057465, -0.1306074559688568 ], [ 0.276894211769104, 0.006409179884940386, -0.2008853256702423 ], [ 0.04029008001089096, 0.0501907616853714, 0.12801460921764374 ], [ 0.17040959000587463, 0.0264365803450346, 0.08738777041435242 ], [ -0.013213849626481533, -0.07114779949188232, 0.08755256980657578 ], [ -0.16740623116493225, -0.2001171112060547, 0.20302416384220123 ], [ 0.004890840034931898, 0.17931057512760162, 0.23103870451450348 ], [ -0.146101713180542, 0.21176567673683167, 0.1410171091556549 ], [ -0.11517351865768433, 0.2449014037847519, 0.20237192511558533 ], [ 0.17399896681308746, -0.1528899073600769, -0.18003062903881073 ], [ -0.14510096609592438, 0.12941712141036987, 0.14922891557216644 ], [ 0.08268635720014572, 0.11755582690238953, -0.30941033363342285 ], [ 0.19398175179958344, 0.061559710651636124, -0.1693623960018158 ], [ -0.12997552752494812, 0.17695318162441254, -0.3375351130962372 ], [ 0.13948477804660797, 0.17598703503608704, -0.1507832556962967 ], [ 0.038607288151979446, 0.0670168474316597, -0.06926905363798141 ], [ -0.058652620762586594, 0.28938424587249756, 0.032775621861219406 ], [ 0.04017303138971329, -0.029746970161795616, 0.01854291930794716 ], [ 0.32490649819374084, -0.2379765808582306, 0.2081371396780014 ], [ -0.0616559199988842, 0.08093403279781342, 0.2920958995819092 ], [ -0.24015937745571136, -0.09280119836330414, 0.11421745270490646 ], [ 0.0421319417655468, -0.02102069929242134, 0.14477044343948364 ], [ -0.027248440310359, -0.28848981857299805, 0.007437190040946007 ], [ 0.09778261929750443, -0.26717516779899597, 0.014871769584715366 ], [ -0.023885520175099373, -0.2803454101085663, -0.0338267907500267 ], [ -0.1480392962694168, -0.23105034232139587, 0.0772847980260849 ] ]
null
[ [ -11.392854690551758, -0.08291999995708466, -0.018709000200033188 ], [ -0.08291900157928467, -8.590423583984375, -0.013419000431895256 ], [ -0.018709000200033188, -0.013419000431895256, -11.796501159667969 ] ]
true
null
null
-81.194801
null
0.259433
0.453341
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:21:17
3004606037260199546514723914560432788613073011619413813153259176899276145565584903392711711984343681859724023699244776662005950132535732326589234355894529
PO_3004606037260199546514723
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_2_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1055200999356896613460411570089623756323498397775241002398682669147434597081825789074303879391353037314370511217267330474870211817965164576286090851836438
CO_1055200999356896613460411
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 1.5126680135726929 ], [ 2.9111320972442627, 5.0422282218933105, -1.5126680135726929 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.03655700013041496, 0.01793700084090233, 4.711068153381348 ], [ 0.061351001262664795, -0.0008140000281855464, 14.207135200500488 ], [ 1.6460789442062378, 2.4100449085235596, 4.4766130447387695 ], [ 1.6764110326766968, 2.412442922592163, 13.949511528015137 ], [ 1.6874819993972778, -2.4106690883636475, 4.984624862670898 ], [ 1.6952539682388306, -2.385345935821533, 14.440678596496582 ], [ 2.931807041168213, 0.011951000429689884, 4.733099937438965 ], [ 2.901524066925049, -0.011411000043153763, 14.20438289642334 ], [ 5.805996894836426, -0.005950000137090683, 18.9237117767334 ], [ 2.898240089416504, 4.992307186126709, 7.954322814941406 ], [ 1.6444449424743652, 2.403316020965576, -0.12247800081968307 ], [ 1.6609469652175903, 2.438325881958008, 9.332588195800781 ], [ 1.6679719686508179, -2.425205945968628, 19.051050186157227 ], [ 1.652325987815857, -2.429081916809082, 9.588576316833496 ], [ 2.9335439205169678, -0.011994999833405018, 18.925207138061523 ], [ 2.9005000591278076, 0.03435400128364563, 9.483270645141602 ], [ 1.4468469619750977, -0.8457220196723938, 7.065389156341553 ], [ 1.4400320053100586, -0.8630840182304382, 16.593902587890625 ], [ 2.693574905395508, 1.5745320320129395, 6.991697788238525 ], [ 2.7278330326080322, 1.5474679470062256, 16.460548400878906 ], [ 2.6688480377197266, -3.1576480865478516, 7.429289817810059 ], [ 2.677510976791382, -3.145456075668335, 16.870159149169922 ], [ 4.36489200592041, -0.6033710241317749, 7.23854923248291 ], [ 4.349471092224121, -0.5813080072402954, 16.67140007019043 ], [ 1.4100309610366821, 0.8585389852523804, 2.3430120944976807 ], [ 1.4526419639587402, 0.8513950109481812, 11.796723365783691 ], [ 2.7029330730438232, 3.1529879570007324, 2.0540199279785156 ], [ 2.6988699436187744, 3.1563119888305664, 11.504302024841309 ], [ 2.717417001724243, -1.5738760232925415, 2.4954309463500977 ], [ 2.712472915649414, -1.5801290273666382, 11.951541900634766 ], [ 4.363552093505859, 0.5940210223197937, 2.2435879707336426 ], [ 4.373190879821777, 0.6173610091209412, 11.700516700744629 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8607072767012088432982513038739689049957408377150879240293630623366317309899068764772304783265325444950678092185969999978859479146001344827443443175926681
1
VASP
DFT-PBE
null
[ [ 1.121315360069275, 0.05288193002343178, -0.06237481161952019 ], [ 1.0800895690917969, -0.17125466465950012, -0.05740911886096001 ], [ 1.8937574625015259, -0.8360809087753296, -2.240189552307129 ], [ 1.9785431623458862, -0.9199161529541016, -2.2519984245300293 ], [ 1.9164924621582031, 0.7873112559318542, 2.1247010231018066 ], [ 1.779138445854187, 0.6693779826164246, 2.221658706665039 ], [ 0.7479776740074158, 0.03543705865740776, -0.02258606068789959 ], [ 0.9738171100616455, 0.19580376148223877, -0.09998832643032074 ], [ 0.3028584420681, -0.03243333846330643, -0.013007549569010735 ], [ 0.31399261951446533, 0.06048890948295593, 0.02493084967136383 ], [ 1.2089639902114868, -0.8377187252044678, -2.456207513809204 ], [ 1.0604599714279175, -0.7819100618362427, -2.547036647796631 ], [ 1.1460134983062744, 0.893923282623291, 2.6451733112335205 ], [ 1.1532375812530518, 0.9506341814994812, 2.6401798725128174 ], [ 0.03326088935136795, 0.02664053998887539, 0.09936518222093582 ], [ 0.16135554015636444, -0.20846806466579437, -0.15688681602478027 ], [ -0.8662787079811096, 0.7682085037231445, 0.8199326992034912 ], [ -0.9638957381248474, 0.8279281854629517, 0.5245495438575745 ], [ -1.997848629951477, -0.2208901047706604, -1.4344592094421387 ], [ -2.2083306312561035, -0.0752328485250473, -1.4165319204330444 ], [ -1.2734029293060303, 2.9289112091064453, 3.8257150650024414 ], [ -1.327838659286499, 2.921674966812134, 3.775503396987915 ], [ -0.016398310661315918, 2.034092903137207, 1.0531355142593384 ], [ 0.20209725201129913, 1.857499122619629, 1.0516020059585571 ], [ -0.650009036064148, -0.7525862455368042, -0.5693200826644897 ], [ -0.8799772262573242, -0.6756801605224609, -0.3907982110977173 ], [ -1.3964204788208008, -3.190687894821167, -3.9389045238494873 ], [ -1.3173258304595947, -2.882730722427368, -3.726682662963867 ], [ -2.095059394836426, 0.32871782779693604, 1.3284831047058105 ], [ -2.024676561355591, 0.30511218309402466, 1.3142117261886597 ], [ -0.06244412064552307, -1.9953923225402832, -1.0911967754364014 ], [ 0.006304179783910513, -2.0638396739959717, -0.9736091494560242 ] ]
null
[ [ 41.332313537597656, -0.550790011882782, -0.5039089918136597 ], [ -0.550790011882782, 82.60250854492188, 49.754878997802734 ], [ -0.5039089918136597, 49.754878997802734, 67.99066162109375 ] ]
true
null
null
-71.438751
null
2.28416
5.257894
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:34:33
4202899138095207418128985920787803982338623833194613779000382374130437735105146173661743126410710467558807278679782055665960708169367096813995001474988842
PO_4202899138095207418128985
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_9_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8793739152304191803623398221293729583837491248902380022126701938923015161890616751921366910565410982762795022014246008727253537998409984534683306484509010
CO_8793739152304191803623398
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 9.083707809448242, 0, 0 ], [ 0, 8.980161666870117, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.747588038444519, 0.0059540001675486565, 3.5750300884246826 ], [ 1.7559820413589478, 8.975143432617188, 13.55968189239502 ], [ 1.7383350133895874, 4.50077486038208, 3.5848100185394287 ], [ 1.745859980583191, 4.4959940910339355, 13.563451766967773 ], [ 5.244058132171631, 8.975723266601562, 3.5768771171569824 ], [ 5.248147010803223, 0.007579000201076269, 13.555377006530762 ], [ 5.244162082672119, 4.493802070617676, 3.5800940990448 ], [ 5.231427192687988, 4.484304904937744, 13.563093185424805 ], [ 9.076706886291504, 8.978182792663574, 1.408558964729309 ], [ 9.078056335449219, 8.961729049682617, 11.39089584350586 ], [ 9.08222484588623, 4.486185073852539, 1.413993000984192 ], [ 0.008577999658882618, 4.495176792144775, 11.388884544372559 ], [ 3.498806953430176, 8.974003791809082, 1.4040889739990234 ], [ 3.4992969036102295, 8.977351188659668, 11.389018058776855 ], [ 3.5011239051818848, 4.4856038093566895, 1.407567024230957 ], [ 3.4880690574645996, 4.503750801086426, 11.397735595703125 ], [ 1.7478630542755127, 2.2401750087738037, 8.55260944366455 ], [ 1.7461860179901123, 2.2333669662475586, 18.558080673217773 ], [ 1.7361589670181274, 6.729548931121826, 8.57166862487793 ], [ 1.75627601146698, 6.7235307693481445, 18.557233810424805 ], [ 5.231176853179932, 2.2412970066070557, 8.57124137878418 ], [ 5.235998153686523, 2.251528024673462, 18.54888343811035 ], [ 5.241084098815918, 6.727269172668457, 8.568509101867676 ], [ 5.234950065612793, 6.742978096008301, 18.542558670043945 ], [ 9.069665908813477, 2.2542049884796143, 6.3945698738098145 ], [ 0.003343000076711178, 2.2510910034179688, 16.369787216186523 ], [ 0.00392899988219142, 6.737865924835205, 6.403111934661865 ], [ 0.0027389999013394117, 6.738012790679932, 16.378475189208984 ], [ 3.4963839054107666, 2.246464967727661, 6.403049945831299 ], [ 3.4908969402313232, 2.247591972351074, 16.382572174072266 ], [ 3.4953930377960205, 6.733293056488037, 6.403019905090332 ], [ 3.49783992767334, 6.738745212554932, 16.377534866333008 ], [ 0.0015290000010281801, 0.013515999540686607, 8.572159767150879 ], [ 9.07916259765625, 0.0012529999949038029, 18.543603897094727 ], [ 9.08018970489502, 4.5012640953063965, 8.581542015075684 ], [ 0.0028069999534636736, 4.479515075683594, 18.55287742614746 ], [ 3.4959890842437744, 8.977948188781738, 8.5753812789917 ], [ 3.4978790283203125, 0.004772000014781952, 18.5545597076416 ], [ 3.506787061691284, 4.488300800323486, 8.569933891296387 ], [ 3.489137887954712, 4.4802350997924805, 18.54591178894043 ], [ 1.7446260452270508, 0.0058200000785291195, 6.393456935882568 ], [ 1.7496000528335571, 8.973307609558105, 16.371131896972656 ], [ 1.7351640462875366, 4.48740816116333, 6.410628795623779 ], [ 1.749498963356018, 4.487858772277832, 16.376781463623047 ], [ 5.253748893737793, 0.0009689999860711396, 6.401104927062988 ], [ 5.240116119384766, 0.003746999893337488, 16.39395523071289 ], [ 5.24427604675293, 4.4923529624938965, 6.406858921051025 ], [ 5.233554840087891, 4.505180835723877, 16.38115882873535 ], [ 9.08040714263916, 2.2495079040527344, 3.5872910022735596 ], [ 9.080097198486328, 2.2344648838043213, 13.552048683166504 ], [ 9.083626747131348, 6.729331970214844, 3.576925039291382 ], [ 0.0008410000009462237, 6.743887901306152, 13.55475902557373 ], [ 3.493778944015503, 2.240255117416382, 3.5714659690856934 ], [ 3.4874329566955566, 2.2474210262298584, 13.55887508392334 ], [ 3.4907419681549072, 6.739663124084473, 3.582850933074951 ], [ 3.496124029159546, 6.730997085571289, 13.557767868041992 ], [ 1.7555040121078491, 2.2564198970794678, 1.4070179462432861 ], [ 1.746785044670105, 2.238658905029297, 11.389610290527344 ], [ 1.7493400573730469, 6.735782146453857, 1.4032599925994873 ], [ 1.747750997543335, 6.734095096588135, 11.393399238586426 ], [ 5.246346950531006, 2.237355947494507, 1.4154889583587646 ], [ 5.231337070465088, 2.2458789348602295, 11.393207550048828 ], [ 5.236711025238037, 6.732162952423096, 1.4037200212478638 ], [ 5.243406772613525, 6.727633953094482, 11.394278526306152 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1433492784470906832730433246661272252337871659664832643633601181302050708157184828081412468102412574832276913623322800504681118387998921819328075889084734
1
VASP
DFT-PBE
null
[ [ -0.1334473043680191, -0.018988579511642456, 0.28303638100624084 ], [ -0.13078676164150238, 0.01779785007238388, 0.2784629166126251 ], [ -0.05287570133805275, -0.04870567098259926, 0.29206278920173645 ], [ -0.14589093625545502, -0.03359755873680115, 0.3103611469268799 ], [ 0.04768586903810501, 0.005321410018950701, -0.0410790890455246 ], [ 0.032906338572502136, -0.010270089842379093, -0.01637583039700985 ], [ 0.03128882870078087, -0.005013090092688799, -0.037922248244285583 ], [ 0.0698244497179985, -0.0006534099811688066, -0.03701888024806976 ], [ -0.018955770879983902, 0.02205290086567402, 0.048028070479631424 ], [ -0.03674628958106041, 0.029813440516591072, 0.06312020123004913 ], [ -0.05284760147333145, 0.01290380023419857, 0.03960883989930153 ], [ -0.052081648260354996, -0.017958559095859528, 0.06396891176700592 ], [ 0.09297502040863037, 0.026240859180688858, -0.2746795117855072 ], [ 0.11131589114665985, -0.01137182954698801, -0.2963447868824005 ], [ 0.0979924276471138, 0.019599340856075287, -0.2730291187763214 ], [ 0.11143331229686737, -0.06442353129386902, -0.3460177481174469 ], [ -0.12657849490642548, 0.05080438032746315, 0.35946357250213623 ], [ -0.13344766199588776, 0.012991559691727161, 0.2528701424598694 ], [ -0.05973567068576813, 0.037295080721378326, 0.30895739793777466 ], [ -0.14235031604766846, 0.046596821397542953, 0.2455894649028778 ], [ 0.08037876337766647, -0.007753610145300627, -0.028647009283304214 ], [ 0.07106830924749374, -0.009364030323922634, -0.027393609285354614 ], [ 0.06253187358379364, 0.024638419970870018, -0.031342171132564545 ], [ 0.05601051077246666, -0.0264040008187294, -0.022634990513324738 ], [ -0.049928661435842514, -0.020306240767240524, 0.07454147189855576 ], [ -0.020077239722013474, -0.021081559360027313, 0.07346323877573013 ], [ -0.06465871632099152, 0.007209769915789366, 0.018140479922294617 ], [ -0.029966959729790688, -0.016150079667568207, 0.06416522711515427 ], [ 0.13082708418369293, 0.0002772900043055415, -0.3695354163646698 ], [ 0.11254827678203583, -0.010094890370965004, -0.3170863389968872 ], [ 0.08676747977733612, 0.017924979329109192, -0.2958648204803467 ], [ 0.07268542796373367, 0.003969190176576376, -0.3138212561607361 ], [ -0.04492165148258209, -0.02766307070851326, -0.05860640108585358 ], [ -0.02553793042898178, -0.031080229207873344, -0.055924490094184875 ], [ -0.05756140872836113, -0.04297193884849548, -0.06471370160579681 ], [ -0.031564708799123764, 0.006063879933208227, -0.05611687898635864 ], [ 0.09327398240566254, -0.034535400569438934, 0.24725157022476196 ], [ 0.06854438036680222, -0.019538449123501778, 0.28075894713401794 ], [ 0.047125618904829025, 0.0022274900693446398, 0.3236607015132904 ], [ 0.11984101682901382, 0.022708380594849586, 0.3307078182697296 ], [ -0.10287211090326309, -0.00505108991637826, -0.2711395025253296 ], [ -0.11283262073993683, 0.03358786180615425, -0.2489190697669983 ], [ -0.07471878081560135, 0.0068590398877859116, -0.3102537989616394 ], [ -0.12777459621429443, 0.0305924192070961, -0.288756400346756 ], [ 0.01566893979907036, -0.005123250186443329, 0.061232540756464005 ], [ 0.06622850149869919, 0.003905130084604025, -0.004298869986087084 ], [ 0.06727930903434753, -0.0055389199405908585, 0.01347160991281271 ], [ 0.06341861188411713, -0.028540050610899925, 0.04020512104034424 ], [ -0.019645890220999718, -0.0028211199678480625, -0.0997314602136612 ], [ -0.032588910311460495, 0.01213901024311781, -0.048322949558496475 ], [ -0.04790937900543213, 0.038311831653118134, -0.04669775813817978 ], [ -0.06638690829277039, -0.007551980204880238, -0.023396190255880356 ], [ 0.11671581119298935, 0.041204020380973816, 0.35265806317329407 ], [ 0.10856006294488907, -0.014440580271184444, 0.32691138982772827 ], [ 0.11870955675840378, -0.01210660021752119, 0.28405138850212097 ], [ 0.132675439119339, 0.03177662938833237, 0.32462456822395325 ], [ -0.16416826844215393, -0.06086051091551781, -0.2692761719226837 ], [ -0.11795835942029953, 0.0033917499240487814, -0.34654590487480164 ], [ -0.11948797106742859, -0.01306448969990015, -0.25908634066581726 ], [ -0.10539694875478745, 0.02490231953561306, -0.3310958743095398 ], [ 0.06003642827272415, 0.00481708999723196, 0.027558479458093643 ], [ 0.049794748425483704, 0.01807142049074173, 0.032621681690216064 ], [ 0.04895881935954094, -0.0033447700552642345, 0.06058625876903534 ], [ 0.06766770780086517, 0.020177200436592102, 0.029542850330471992 ] ]
null
[ [ -25.571823120117188, 0.01648000068962574, 0.03948500007390976 ], [ 0.01648000068962574, -38.463314056396484, 0.022669000551104546 ], [ 0.03948599845170975, 0.02266800031065941, -14.553183555603027 ] ]
true
null
null
-147.788757
null
0.197152
0.39201
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "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
9189030268855573124848811122499262112688167143861734456789229256049096327503096510968775638154251961085875197598217378285084508410952716539974524257728785
PO_9189030268855573124848811
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_0_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3998655298668374728280638608219992053473455773767781633927187668072381720729614909222588879156481063386502211931045420154562206362446177120979778240499980
CO_3998655298668374728280638
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag4
Ag
A
[ 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
4
[ [ 1.4555660486221313, -2.5211141109466553, 0 ], [ 1.4555660486221313, 2.5211141109466553, 0 ], [ 0, 0, 9.463708877563477 ] ]
[ [ 1.4581550359725952, -2.51481294631958, 9.44081974029541 ], [ 0.03623799979686737, -0.037714000791311264, 4.727837085723877 ], [ 1.4210330247879028, 0.865667998790741, 2.3819420337677 ], [ 1.4512720108032227, -0.8342549800872803, 7.108673095703125 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2315029126046665367993139373613253346635953282915636371063733114536996644382359873794504412358566281936390040760396685608431935274402150929699287248042763
1
VASP
DFT-PBE
null
[ [ -0.020721549168229103, 0.008376790210604668, 0.2053551971912384 ], [ -0.05677574872970581, 0.05748907849192619, 0.0913773700594902 ], [ 0.04806726053357124, -0.04209287092089653, -0.16525638103485107 ], [ 0.029559850692749023, -0.02367261052131653, -0.13147300481796265 ] ]
null
[ [ 0.6553419828414917, 0.0477139987051487, 0.003746999893337488 ], [ 0.0477139987051487, 0.7226179838180542, 0.011846000328660011 ], [ 0.003746999893337488, 0.011846000328660011, 1.6242129802703857 ] ]
true
null
null
-10.822194
null
0.160635
0.206568
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:58:43
10308792460894118089720856207706554983087604753148742334830905734460292640366918545020902615917974428699415431744724622744494250329083943077864144018007261
PO_1030879246089411808972085
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10110284326133884789145113373505914924187106306727949817115147902535671248026784587582115697936830780552701983099916607703253360321742263020784954632972398
CO_1011028432613388478914511
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 6.6336188316345215, 0 ], [ 2.94608998298645, -2.2112040519714355, -14.409299850463867 ] ]
[ [ -2.866300106048584, 0.05543399974703789, -0.09828899800777435 ], [ -1.3698829412460327, -0.8257219791412354, -7.290166854858398 ], [ -1.4190800189971924, 2.62099289894104, -0.07162100076675415 ], [ 0.0749489963054657, 1.7566590309143066, -7.279460906982422 ], [ -5.805284023284912, 0.026499999687075615, -0.09210799634456635 ], [ 1.5713770389556885, -0.7906709909439087, -7.301121234893799 ], [ -4.332001209259033, 2.601578950881958, -0.08377599716186523 ], [ -2.8943419456481934, 1.724100947380066, -7.279397010803223 ], [ 0.04403800144791603, 1.6660319566726685, -2.4709599018096924 ], [ 1.5208309888839722, 0.7698100209236145, -9.669046401977539 ], [ 1.5323920249938965, 4.212749004364014, -2.4558589458465576 ], [ 3.033411979675293, 3.3873040676116943, -9.674595832824707 ], [ -2.868946075439453, 1.6544300317764282, -2.482377052307129 ], [ -1.3945260047912598, 0.8132870197296143, -9.673151969909668 ], [ -1.3894970417022705, 4.211142063140869, -2.4727261066436768 ], [ 0.047231998294591904, 3.411216974258423, -9.648877143859863 ], [ 0.11069700121879578, -0.01011900044977665, -4.9068450927734375 ], [ 1.579116940498352, -0.8800860047340393, -12.039901733398438 ], [ 1.5511109828948975, 2.5398120880126953, -4.853912830352783 ], [ 3.0801539421081543, 1.672484040260315, -12.043278694152832 ], [ -2.864870071411133, -0.00698099983856082, -4.853919982910156 ], [ -1.3783669471740723, -0.8295440077781677, -12.064454078674316 ], [ -1.3643410205841064, 2.5334560871124268, -4.861684799194336 ], [ 0.09173700213432312, 1.7266709804534912, -12.08311653137207 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1876236163489629065451907484952542421323587202403049484298052791229666914879357725076172008451053106574083391563432250146044824613505487279628634414561662
1
VASP
DFT-PBE
null
[ [ 0.026925740763545036, -0.17173057794570923, 0.16481198370456696 ], [ -0.03540875017642975, -0.19336357712745667, -0.06322719901800156 ], [ 0.08002722263336182, 0.1933235079050064, -0.059154391288757324 ], [ -0.03714080899953842, 0.014994359575212002, -0.016381340101361275 ], [ -0.02010256052017212, -0.10321047902107239, 0.15830595791339874 ], [ 0.00908902008086443, -0.33387017250061035, -0.019180169329047203 ], [ -0.08148975670337677, 0.2654333710670471, -0.17280767858028412 ], [ 0.10319370031356812, 0.07653023302555084, 0.015354190021753311 ], [ 0.1010679379105568, -0.03776799142360687, 0.026298850774765015 ], [ 0.059188950806856155, 0.17155663669109344, -0.1087036207318306 ], [ 0.036818839609622955, 0.2858682870864868, -0.0462244488298893 ], [ -0.08941914886236191, 0.2064291536808014, -0.018467919901013374 ], [ -0.057760220021009445, 0.049343910068273544, 0.024567769840359688 ], [ -0.018932780250906944, 0.03486359119415283, 0.035117410123348236 ], [ -0.0553211010992527, 0.31623518466949463, -0.035241011530160904 ], [ 0.07376959174871445, 0.2038954198360443, -0.06691925972700119 ], [ -0.06318812817335129, -0.15128670632839203, 0.1480374038219452 ], [ -0.023047560825943947, -0.3688652515411377, 0.16326788067817688 ], [ 0.052738841623067856, 0.09851016104221344, -0.012839109636843204 ], [ -0.18328389525413513, 0.07492423057556152, -0.22389860451221466 ], [ 0.07151378691196442, -0.18878406286239624, 0.018632110208272934 ], [ 0.062459129840135574, -0.5197460651397705, 0.27179720997810364 ], [ -0.1131405308842659, 0.0787855014204979, -0.04033634066581726 ], [ 0.10011333972215652, -0.001218699966557324, -0.1426069438457489 ] ]
null
[ [ -20.243314743041992, -0.273142009973526, 0.54414302110672 ], [ -0.273142009973526, -20.083621978759766, -1.110718011856079 ], [ 0.54414302110672, -1.110718011856079, -16.534351348876953 ] ]
true
null
null
-57.827675
null
0.223228
0.58984
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:12:04
612677410059311231385024836711457261655018646807254358708736024941713553429107549431113110557297573475518327673927562944424703995349838751209696039247950
PO_6126774100593112313850248
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_2_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3866778709293134092439001241890700856068278052252054973683884634147493846331852983602111210809609341194609940062461180837375705542055872151181030793750153
CO_3866778709293134092439001
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ 5.678225040435791, 0, 18.927417755126953 ] ]
[ [ 5.869846820831299, 0.14953599870204926, 4.624691009521484 ], [ 6.033266067504883, -0.09395399689674377, 14.199202537536621 ], [ 4.183069229125977, -2.2574970722198486, 4.857962131500244 ], [ 7.292183876037598, 2.658173084259033, 14.294631004333496 ], [ 4.427971839904785, 2.4222750663757324, 4.6660990715026855 ], [ 7.447857856750488, -2.386693000793457, 14.11008071899414 ], [ 2.985168933868408, 0.13023799657821655, 4.737214088439941 ], [ 8.537094116210938, -0.0841590017080307, 14.284686088562012 ], [ 11.365260124206543, -0.0727590024471283, 18.888296127319336 ], [ 5.716429233551025, -0.4075320065021515, 9.466653823852539 ], [ 1.4589329957962036, 2.423495054244995, 0.08687199652194977 ], [ 4.525554180145264, -2.4158968925476074, 9.442866325378418 ], [ 7.26817512512207, -2.665714979171753, 18.85462188720703 ], [ 4.547543048858643, 2.4589879512786865, 9.446868896484375 ], [ 8.758496284484863, -0.12258800119161606, 18.91736602783203 ], [ 5.693502902984619, -4.727996826171875, 9.640192985534668 ], [ 4.385632038116455, 4.070425987243652, 6.682298183441162 ], [ 7.221030235290527, -1.1044009923934937, 16.775875091552734 ], [ 5.55424690246582, -3.515321969985962, 7.142972946166992 ], [ 8.908761978149414, 1.4154160022735596, 16.730436325073242 ], [ 5.574973106384277, 1.5584429502487183, 7.162484169006348 ], [ 8.669370651245117, -3.224013090133667, 16.54146957397461 ], [ 4.368770122528076, -1.02189302444458, 7.096445083618164 ], [ 10.084156036376953, -0.6855679750442505, 16.39491081237793 ], [ 4.051385879516602, -3.973979949951172, 2.2430338859558105 ], [ 7.347026824951172, 1.02183198928833, 11.619895935058594 ], [ 3.025995969772339, 3.4239189624786377, 2.446058988571167 ], [ 5.898262977600098, -1.601902961730957, 11.821131706237793 ], [ 2.9615509510040283, -1.602990984916687, 2.450934886932373 ], [ 5.778110980987549, 3.4507129192352295, 11.89157485961914 ], [ 4.368481159210205, 0.8066340088844299, 2.438783884048462 ], [ 4.483344078063965, 0.9325469732284546, 11.809496879577637 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8974306794042985459795300281665453719668098147930362849154165060535884933649150502566921470097933585353043105453555666445280958084452382759048099219507280
1
VASP
DFT-PBE
null
[ [ 0.38997653126716614, -0.5985901355743408, 0.5559301972389221 ], [ -1.9202531576156616, 1.0224672555923462, 0.008916500024497509 ], [ 1.1399848461151123, -1.2629319429397583, -0.8150911331176758 ], [ 0.6666346192359924, -0.8135308027267456, -0.49275368452072144 ], [ -0.8256984353065491, 0.49628549814224243, -0.17595340311527252 ], [ -1.1212676763534546, -2.1319081783294678, 0.5755707025527954 ], [ -0.6965721845626831, 0.36586329340934753, -0.3273036479949951 ], [ 1.9432495832443237, 1.822060227394104, -0.4437013566493988 ], [ 1.3847649097442627, -0.43522563576698303, -0.06033673137426376 ], [ 1.950078010559082, 4.133342266082764, -0.5656002759933472 ], [ 0.7763322591781616, 0.33486852049827576, -1.0644800662994385 ], [ -2.839240789413452, -2.1469266414642334, 0.01133769005537033 ], [ -0.4315263330936432, 0.42722123861312866, 1.8777068853378296 ], [ 0.12593379616737366, 0.36340096592903137, 0.13083088397979736 ], [ -1.3530206680297852, -0.05883067846298218, 0.8006459474563599 ], [ 1.406786322593689, -2.233919382095337, -1.8345239162445068 ], [ -0.46853625774383545, 0.1645212471485138, 1.6941072940826416 ], [ -0.8463537693023682, 1.84663987159729, -0.955385684967041 ], [ 0.6071548461914062, 0.02982185035943985, -0.34909534454345703 ], [ -2.4435675144195557, 2.13301944732666, -0.8549099564552307 ], [ 0.4903329908847809, -0.3973587155342102, -0.2554677724838257 ], [ 1.558976173400879, -1.2601444721221924, -0.320504367351532 ], [ -0.3419288396835327, 1.0609948635101318, 0.5677551031112671 ], [ 1.6688495874404907, -2.158703327178955, 0.49446502327919006 ], [ 1.7795336246490479, -1.1831238269805908, 0.7675303816795349 ], [ -1.1922740936279297, 0.11967886984348297, 2.40578556060791 ], [ -0.26141655445098877, -0.3682636022567749, -0.4005640149116516 ], [ -0.16946113109588623, -0.21898004412651062, 0.5983050465583801 ], [ -0.5904043316841125, 0.734887957572937, -0.4288433790206909 ], [ 0.8103163838386536, 0.35337120294570923, -0.7557742595672607 ], [ -1.08124840259552, 0.2505859434604645, -0.838891863822937 ], [ -0.11664620041847229, -0.390476793050766, 0.45024609565734863 ] ]
null
[ [ 26.293190002441406, -0.43665799498558044, -1.2592790126800537 ], [ -0.43665799498558044, 31.581296920776367, 1.1180369853973389 ], [ -1.2592790126800537, 1.1180369853973389, 30.007474899291992 ] ]
true
null
null
-81.35437
null
1.765655
4.60513
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:26:55
6981451627808148707331932138306446299938646073379858657478866297266277435719484099535854955076379577871827282335581134502782623617527491293203473639391287
PO_6981451627808148707331932
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_10_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6672721522745370987608591157161672740028955335480296175886612914994102459381384455613781666548566544721518637715610710190443434816857605469869660756250960
CO_6672721522745370987608591
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 2.911130905151367, -5.0422282218933105, 0 ], [ 2.911130905151367, 5.0422282218933105, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.10140799731016159, 0.14576399326324463, 14.162857055664062 ], [ 1.665052056312561, 2.5101470947265625, 4.807192802429199 ], [ 4.272164821624756, -2.261075973510742, 14.363326072692871 ], [ 1.4895720481872559, -2.3306639194488525, 4.884727954864502 ], [ 1.5401439666748047, -2.54980206489563, 14.19825553894043 ], [ 3.0614171028137207, 0.14074400067329407, 4.733747959136963 ], [ 3.010251045227051, 0.1622059941291809, 14.273331642150879 ], [ 5.751923084259033, -0.04123400151729584, 0.07704000174999237 ], [ 5.771885871887207, -0.011775000020861626, 9.487994194030762 ], [ 1.3932290077209473, 2.275527000427246, 0.06938199698925018 ], [ 1.5109070539474487, 2.5362789630889893, 9.560121536254883 ], [ 1.6081949472427368, -2.412933111190796, 0.049876000732183456 ], [ 1.5978200435638428, -2.604240894317627, 9.399600982666016 ], [ 3.030142068862915, -0.015046999789774418, 0.013136999681591988 ], [ 3.0400640964508057, -0.046039000153541565, 9.51294231414795 ], [ 1.412750005722046, -0.5904859900474548, 7.264350891113281 ], [ 1.560168981552124, -0.876164972782135, 16.341577529907227 ], [ 2.967850923538208, 1.5527750253677368, 7.275580883026123 ], [ 2.791577100753784, 1.6670420169830322, 16.680295944213867 ], [ 3.1284830570220947, -3.4874019622802734, 7.238354206085205 ], [ 2.774972915649414, -3.394176959991455, 16.654090881347656 ], [ 4.380644798278809, -0.6885790228843689, 7.1439528465271 ], [ 4.441496849060059, -0.9013170003890991, 16.6370906829834 ], [ 1.4126349687576294, 1.03410005569458, 2.3160018920898438 ], [ 1.3334120512008667, 1.0050760507583618, 11.79092025756836 ], [ 3.0479180812835693, 3.521245002746582, 2.268726110458374 ], [ 3.023037910461426, 3.4249980449676514, 11.933979034423828 ], [ 2.9917171001434326, -1.5617400407791138, 2.4148519039154053 ], [ 3.017976999282837, -1.5700819492340088, 11.936261177062988 ], [ 4.349678039550781, 0.9074559807777405, 2.4651989936828613 ], [ 4.482744216918945, 0.8556420207023621, 11.950611114501953 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7087114124384097789881362032978087086449254417321148413377623211963700600018325040309631127557743829362207402448622511178493610239370249567289472831377264
1
VASP
DFT-PBE
null
[ [ 0.2607322931289673, -0.4150223433971405, 0.5293512940406799 ], [ -0.6789308190345764, 0.467816561460495, -0.03532608970999718 ], [ 0.7977344393730164, -0.8683114051818848, -0.5061747431755066 ], [ 0.5207317471504211, 0.007438969798386097, -0.013620530255138874 ], [ -0.5448212027549744, 0.5345014333724976, 0.04428564012050629 ], [ -0.1508241593837738, -0.5207802653312683, 0.3070394992828369 ], [ -0.4337947368621826, 0.2080971747636795, -0.3699416518211365 ], [ 0.3204623758792877, -0.10849174857139587, -0.5484840273857117 ], [ 0.6342958211898804, -0.36796048283576965, 0.7255319952964783 ], [ 0.6194373965263367, 1.2829434871673584, -0.7099183201789856 ], [ 0.3884297311306, 0.03146455064415932, -0.2020801454782486 ], [ -0.817643404006958, -0.21474112570285797, -0.15030886232852936 ], [ -0.3887139856815338, 0.6681697964668274, 0.6448366641998291 ], [ -0.34362468123435974, 0.03928089886903763, 0.04423335939645767 ], [ -0.7278203964233398, 0.10002549737691879, 0.732458770275116 ], [ 0.8775022625923157, -2.8356428146362305, -0.7441198229789734 ], [ -0.4572587013244629, 0.14796222746372223, 1.0426756143569946 ], [ 0.41882047057151794, 1.6342779397964478, -0.7082309126853943 ], [ 0.4180034399032593, 0.011887050233781338, -0.2362310141324997 ], [ -1.2953228950500488, 2.4069340229034424, -0.9486194849014282 ], [ 0.3259662091732025, -0.24070726335048676, -0.24185998737812042 ], [ 0.17080050706863403, -1.266173243522644, -0.5474001169204712 ], [ -0.054407138377428055, 0.40027323365211487, 0.37484973669052124 ], [ 0.3767463266849518, -0.7722106575965881, 1.2036188840866089 ], [ 1.178450345993042, -0.44461360573768616, 0.34822383522987366 ], [ -0.2763531506061554, -0.48188766837120056, 0.967700183391571 ], [ 0.006869240198284388, -0.29625895619392395, -0.29728588461875916 ], [ -0.08282797038555145, -0.013187440112233162, 0.38135021924972534 ], [ -0.4216536581516266, 0.2366301268339157, -0.27240803837776184 ], [ 0.23985381424427032, 0.4131973385810852, -0.10951068252325058 ], [ -0.8808877468109131, 0.25454574823379517, -0.7045191526412964 ] ]
null
[ [ 11.703912734985352, -2.280932903289795, -0.41704100370407104 ], [ -2.280932903289795, 15.720521926879883, -0.9517179727554321 ], [ -0.41703999042510986, -0.9517179727554321, 15.504199981689453 ] ]
true
null
null
-81.07222
null
1.001324
3.060163
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:21:28
7293465102794676406614840965140000547538979094856439495300872487335894451692857212194350265531464509976537162403774512291280417825132211319889180421738384
PO_7293465102794676406614840
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_vacancies_Vac_0_22" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4641829145022335646444293871170782217961106003956290007966344126664687573378040892654609831935756024924210251743777019940187440995765148323482990710134531
CO_4641829145022335646444293
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -12.475634574890137 ] ]
[ [ 5.903841972351074, 0.8984079957008362, -3.644243001937866 ], [ 0.10821299999952316, 0.7666590213775635, -8.386678695678711 ], [ 2.858704090118408, 0.9450290203094482, -3.5352590084075928 ], [ 2.954469919204712, 0.9010270237922668, -8.33631420135498 ], [ 0.04652399942278862, 5.885301113128662, -3.639098882675171 ], [ 0.08101899921894073, 6.043008804321289, -8.426543235778809 ], [ 2.9963009357452393, 5.984433174133301, -3.588793992996216 ], [ 2.8542280197143555, 5.875676155090332, -8.333888053894043 ], [ 1.3910859823226929, 1.7148840427398682, -1.2295019626617432 ], [ 1.4236079454421997, 1.510280966758728, -5.98347806930542 ], [ 4.410796165466309, 1.681149959564209, -1.1609270572662354 ], [ 4.5276618003845215, 1.788558006286621, -5.998808860778809 ], [ 1.5429120063781738, 6.769197940826416, -1.2769839763641357 ], [ 1.5382879972457886, 6.816551208496094, -5.999081134796143 ], [ 4.520205974578857, 6.80031681060791, -1.234665036201477 ], [ 4.370268821716309, 7.000986099243164, -5.911424160003662 ], [ 1.4807929992675781, 3.344270944595337, -3.8016929626464844 ], [ 1.479653000831604, 3.2492868900299072, -8.276067733764648 ], [ 4.30866813659668, 3.3290789127349854, -3.5753989219665527 ], [ 4.546673774719238, 3.2553300857543945, -8.294696807861328 ], [ 1.3692690134048462, 8.4661226272583, -3.5755789279937744 ], [ 1.4234509468078613, 8.578831672668457, -8.382909774780273 ], [ 4.429168224334717, 8.425960540771484, -3.5942978858947754 ], [ 4.359403133392334, 8.594846725463867, -8.462323188781738 ], [ 5.748623847961426, 4.383115768432617, -1.2816779613494873 ], [ 0.04178899899125099, 4.36561918258667, -6.114078044891357 ], [ 2.9883599281311035, 4.312362194061279, -1.1764639616012573 ], [ 2.9959208965301514, 4.315529823303223, -6.011641025543213 ], [ 0.03206700086593628, 9.415019989013672, -1.1709460020065308 ], [ 5.870973110198975, 9.417426109313965, -5.957526206970215 ], [ 2.975841999053955, 9.373946189880371, -1.1743090152740479 ], [ 3.000657081604004, 9.444093704223633, -6.010897159576416 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4426328714065559081487359494873601285213842067645713655434700645705246581939066234530409799699642545419544168603145835653445597318740834238710077210579730
1
VASP
DFT-PBE
null
[ [ -0.36778923869132996, -0.3124520778656006, 0.3968032896518707 ], [ -0.48129090666770935, 0.10992071032524109, -0.1353176236152649 ], [ 0.3592804968357086, -0.7287694811820984, -0.1423647701740265 ], [ 0.30054211616516113, -0.2934827208518982, -0.13023443520069122 ], [ -0.05145956948399544, -0.00399027019739151, -0.23262354731559753 ], [ -0.5076350569725037, -0.06321892887353897, 0.129910409450531 ], [ -0.1278945505619049, -0.3021388649940491, -0.07667785882949829 ], [ 0.5111560821533203, 0.15700934827327728, -0.11354689300060272 ], [ 0.12833598256111145, 0.24185964465141296, 0.020407510921359062 ], [ 0.48857101798057556, 0.6929551362991333, -0.04739081859588623 ], [ -0.06176773086190224, 0.09270965307950974, -0.10482955724000931 ], [ -0.44604942202568054, -0.20143455266952515, 0.28846094012260437 ], [ -0.07201206684112549, 0.19512394070625305, 0.16571256518363953 ], [ -0.2992601692676544, 0.27856650948524475, 0.10475826263427734 ], [ -0.24050481617450714, 0.48943087458610535, 0.06095556169748306 ], [ 0.3671366274356842, -0.6576306819915771, -0.6139144897460938 ], [ -0.343913733959198, 0.4596051275730133, 0.4274028241634369 ], [ 0.20346224308013916, 0.45346298813819885, -0.17158448696136475 ], [ 0.4370473027229309, 0.3542003929615021, -0.09984292834997177 ], [ -0.29652896523475647, 0.5095539689064026, -0.42348524928092957 ], [ 0.38669368624687195, 0.25481241941452026, -0.11666619777679443 ], [ 0.20711249113082886, -0.31128713488578796, 0.0863574892282486 ], [ -0.16892866790294647, 0.6393610239028931, 0.3646271526813507 ], [ 0.09776870161294937, -0.2672072649002075, 0.18884389102458954 ], [ 0.7011476159095764, -0.6937088966369629, 0.057564690709114075 ], [ -0.14264793694019318, 0.019473649561405182, 0.36848554015159607 ], [ -0.4662230610847473, -0.25703564286231995, -0.1548261046409607 ], [ 0.1293172687292099, -0.15252898633480072, 0.06643833965063095 ], [ -0.08963587880134583, -0.12588165700435638, -0.14031882584095 ], [ 0.02348366007208824, -0.4169027805328369, -0.06534887850284576 ], [ -0.012174000032246113, -0.05220479890704155, -0.20732185244560242 ], [ -0.16497252881526947, -0.10718917846679688, 0.24927419424057007 ] ]
null
[ [ -9.435821533203125, -0.6591920256614685, -0.158842995762825 ], [ -0.6591920256614685, -5.249786853790283, -0.41460201144218445 ], [ -0.158842995762825, -0.41460201144218445, -2.780653953552246 ] ]
true
null
null
-80.338829
null
0.497274
0.988005
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:30:28
7171975256318153081557297829137278103577825257817311132216196453757667522795519680039358841315533448227938572741708871648604209238127155752154000631877346
PO_7171975256318153081557297
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_4_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2342688281461137177445605573034909853366965618815039303100280476906657353633795095824532211554627844999333939643167113010289186102800736040997113817049271
CO_2342688281461137177445605
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.678628921508789, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ 2.757575035095215, 0, 9.191916465759277 ] ]
[ [ 3.7650110721588135, 2.2544150352478027, 3.7959868907928467 ], [ 3.4369421005249023, 3.4025869369506836, 8.901897430419922 ], [ 3.6221981048583984, 5.061796188354492, 3.7304580211639404 ], [ 3.8382980823516846, 0.5604959726333618, 8.367595672607422 ], [ 7.374950885772705, 5.254213809967041, 1.3574739694595337 ], [ 6.992772102355957, 5.811831951141357, 5.896705150604248 ], [ 7.520533084869385, 2.2133328914642334, 1.094952940940857 ], [ 7.769721984863281, 2.920538902282715, 5.971531867980957 ], [ 2.051163911819458, 4.211400032043457, 1.7170089483261108 ], [ 2.182255983352661, 1.9371910095214844, 6.1891069412231445 ], [ 2.3413829803466797, 1.007665991783142, 1.6490919589996338 ], [ 2.082988977432251, 4.892780780792236, 6.167173862457275 ], [ 8.70923900604248, 4.0538129806518555, 8.644943237304688 ], [ 9.028736114501953, 0.844864010810852, 3.946247100830078 ], [ 8.927779197692871, 0.7957450151443481, 7.921239852905273 ], [ 8.666321754455566, 3.5107429027557373, 3.4306840896606445 ], [ 4.517938137054443, 2.6045680046081543, 1.0391689538955688 ], [ 4.908567905426025, 3.500230073928833, 6.0369791984558105 ], [ 4.662759780883789, 5.760715007781982, 1.211285948753357 ], [ 4.463479042053223, 0.2812730073928833, 5.810732841491699 ], [ 10.051177024841309, 5.037380218505859, 1.5942599773406982 ], [ 9.74210262298584, 4.774575233459473, 5.86456298828125 ], [ 10.149398803710938, 1.720425009727478, 1.4718669652938843 ], [ 10.304239273071289, 2.1689579486846924, 5.842749118804932 ], [ 5.629761219024658, 4.6611328125, 8.251032829284668 ], [ 6.203909873962402, 4.329894065856934, 3.687743902206421 ], [ 6.098142147064209, 1.773514986038208, 7.896175861358643 ], [ 6.138265132904053, 0.9883769750595093, 3.51747989654541 ], [ 11.550216674804688, 0.6016449928283691, 8.417925834655762 ], [ 11.783223152160645, 0.42737600207328796, 3.7509400844573975 ], [ 11.49429988861084, 3.564497947692871, 8.104266166687012 ], [ 11.409321784973145, 3.5567610263824463, 3.917656898498535 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4412400319768355740920827348895694870767752483340767101583064947085693053269126839410058813410597653246499470987087179347607622112338314716715487042800898
1
VASP
DFT-PBE
null
[ [ -0.6236469745635986, 0.08742143958806992, -0.1420581340789795 ], [ -0.7713839411735535, -0.7359210252761841, -1.2874000072479248 ], [ -0.6957914233207703, -0.3099043667316437, -0.8246122002601624 ], [ -2.2259902954101562, 0.3795807361602783, 0.7882240414619446 ], [ 0.3158916234970093, 0.1841350644826889, 0.23293271660804749 ], [ 1.5864328145980835, -0.21797138452529907, 0.5668280124664307 ], [ -0.8385098576545715, 0.2698308229446411, 0.38837793469429016 ], [ -1.1177210807800293, -0.3130398988723755, 0.22152316570281982 ], [ 0.8310255408287048, -0.4256788492202759, 0.1508660465478897 ], [ 1.0262266397476196, 0.02573022060096264, 0.12029469758272171 ], [ -0.186488077044487, 1.1888890266418457, -1.2284071445465088 ], [ -0.1285502314567566, 0.06712538003921509, -0.13081538677215576 ], [ 0.08116570860147476, -0.3226228356361389, -1.482923150062561 ], [ -0.751654326915741, -0.8029091954231262, -0.575364351272583 ], [ -0.6983697414398193, 0.5449016690254211, 0.11189676821231842 ], [ 0.4718603491783142, 0.04154818877577782, -0.28687167167663574 ], [ -0.0069269598461687565, 0.23690761625766754, 0.8477431535720825 ], [ -0.532102644443512, -0.8594198226928711, -0.5348251461982727 ], [ 0.39675191044807434, -0.42465484142303467, -0.2096758335828781 ], [ 0.00888362992554903, 1.449682593345642, 0.6239441633224487 ], [ 0.3607141971588135, -0.7240980267524719, -0.09800536930561066 ], [ 0.3927563726902008, 1.198438048362732, 0.3761477768421173 ], [ 0.5071013569831848, 1.0044025182724, 0.39697715640068054 ], [ -0.10448145866394043, -0.9915868043899536, 0.9228741526603699 ], [ 2.3112668991088867, -0.00441817007958889, 0.4133865237236023 ], [ -0.4504964351654053, -1.5497344732284546, -0.1710110604763031 ], [ 0.587934672832489, 0.1161811426281929, 0.0958758071064949 ], [ 0.3612184226512909, 1.4896199703216553, -0.5684592127799988 ], [ 0.660068929195404, -0.2981507182121277, -0.41132688522338867 ], [ -0.76197749376297, 0.06222081929445267, 1.4440439939498901 ], [ -0.5363530516624451, -0.077224500477314, 0.5089837312698364 ], [ 0.5301238894462585, -0.29004523158073425, -0.25860172510147095 ] ]
null
[ [ 25.009563446044922, 1.7571929693222046, -3.5799970626831055 ], [ 1.7571929693222046, 13.040566444396973, -1.100743055343628 ], [ -3.5799970626831055, -1.100743055343628, 15.237686157226562 ] ]
true
null
null
-81.254082
null
1.162275
2.391738
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:56:51
295073081911773715391174682480141478525673097923392161951905872758160762374092251484044960098852126484428984634773784762998107545481454897156794781282403
PO_2950730819117737153911746
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_9_1260_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4104425770095810958000251015879386566153575468016358243878275700125085523006192661286001201015974113837829929665954818801374006808179935941577830738307789
CO_4104425770095810958000251
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 1.7676559686660767, 0 ], [ 2.946094036102295, 4.218955993652344, 0 ], [ 2.94608998298645, -2.5847530364990234, -14.409299850463867 ] ]
[ [ 0.14793500304222107, 4.333664894104004, -0.12011700123548508 ], [ 1.6345759630203247, 3.4718151092529297, -7.298574924468994 ], [ -1.398622989654541, 2.459049940109253, -0.09362000226974487 ], [ 0.08055900037288666, 1.5968910455703735, -7.281714916229248 ], [ -2.8793060779571533, 4.410478115081787, -0.13497599959373474 ], [ -1.4063260555267334, 3.5698630809783936, -7.3119378089904785 ], [ -4.411603927612305, 2.533859968185425, -0.11050499975681305 ], [ -2.949924945831299, 1.6707860231399536, -7.2846360206604 ], [ 0.12387000024318695, 1.7360659837722778, -2.4641470909118652 ], [ 1.6058470010757446, 0.870523989200592, -9.663633346557617 ], [ 1.549191951751709, 4.063325881958008, -2.4517970085144043 ], [ 0.08170600235462189, -0.999800980091095, -9.661614418029785 ], [ -2.8856189250946045, 1.816017985343933, -2.4809470176696777 ], [ -1.4096479415893555, 0.9702690243721008, -9.675542831420898 ], [ -1.4748380184173584, 4.151134967803955, -2.482093095779419 ], [ -0.02201100066304207, 3.3278310298919678, -9.671039581298828 ], [ 0.18329699337482452, 0.05403999984264374, -4.88789701461792 ], [ 1.658337950706482, -0.8078219890594482, -12.030702590942383 ], [ 1.5770150423049927, 2.388866901397705, -4.836927890777588 ], [ 3.0696139335632324, 1.5348010063171387, -12.009462356567383 ], [ 0.08790700137615204, 4.362954139709473, -4.866979122161865 ], [ -1.3722280263900757, -0.7060750126838684, -12.05297565460205 ], [ -1.4355859756469727, 2.463932991027832, -4.845655918121338 ], [ 0.027657000347971916, 1.6438889503479004, -12.033151626586914 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1103878950119470262356020853686691723140436452639868824783434698435512469542242715021626478656530764428343338755764987650995839992902182899333197549571313
1
VASP
DFT-PBE
null
[ [ 1.4738339185714722, 1.4091753959655762, -0.7118234038352966 ], [ 1.3960784673690796, 1.4498099088668823, -0.10681930929422379 ], [ 0.2412981539964676, -3.015439748764038, -0.6735631823539734 ], [ 0.16290351748466492, -3.1012563705444336, 0.08636143058538437 ], [ -0.4835355877876282, 3.6337172985076904, -1.3038127422332764 ], [ -0.6885807514190674, 3.346020460128784, -0.3117634356021881 ], [ -1.726280689239502, -1.0247036218643188, -1.0540862083435059 ], [ -1.5151513814926147, -1.0002655982971191, -0.03129975125193596 ], [ 1.5633186101913452, 1.3280507326126099, 0.18969929218292236 ], [ 1.6381587982177734, 1.5856568813323975, 0.30806097388267517 ], [ 0.541891872882843, -3.2728869915008545, 0.16458500921726227 ], [ 0.3067914843559265, -3.416248083114624, 0.3796968460083008 ], [ -0.4055195450782776, 3.357311487197876, -0.1892133206129074 ], [ -0.34834715723991394, 3.3669540882110596, -0.0704805999994278 ], [ -1.6821388006210327, -1.0876222848892212, -0.48683738708496094 ], [ -1.6583735942840576, -1.1692367792129517, -0.4268754720687866 ], [ 1.7383625507354736, 0.9194881916046143, 0.05110163986682892 ], [ 1.8665295839309692, 0.9035372734069824, 0.8861801624298096 ], [ 0.4921708405017853, -3.4533233642578125, 0.4566795527935028 ], [ 0.2003374546766281, -3.4552857875823975, 1.2353157997131348 ], [ -0.14130863547325134, 3.0306925773620605, -0.32599472999572754 ], [ -0.011607769876718521, 2.740191698074341, 0.5708252787590027 ], [ -1.4345930814743042, -1.519265055656433, 0.2498987764120102 ], [ -1.5266374349594116, -1.554166555404663, 1.113613486289978 ] ]
null
[ [ 34.650390625, 29.61815071105957, -2.797538995742798 ], [ 29.61815071105957, 64.09263610839844, -4.45841121673584 ], [ -2.797538995742798, -4.45841121673584, 17.423328399658203 ] ]
true
null
null
-54.419476
null
2.735129
3.890711
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:31:52
2833509003060355079278904389399864587004547059193176431758670299106155914686212392865494562187842868211325360322897068589415085713236194716404846837580654
PO_2833509003060355079278904
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_7_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10635109883478315046412223490621625163355817750332619775217718347433505775380408945814185890923000680235556339629771968474740775839497634413473516145338216
CO_1063510988347831504641222
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, -1.5126680135726929 ], [ 2.9111320972442627, 5.0422282218933105, 1.5126680135726929 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 2.911418914794922, -5.03830623626709, 3.216357946395874 ], [ 0.005317999981343746, -0.003031000029295683, 14.195563316345215 ], [ 1.5916539430618286, 2.4507789611816406, 4.828595161437988 ], [ 1.594465970993042, 2.4488260746002197, 14.290034294128418 ], [ 1.5948209762573242, -2.4492568969726562, 4.640044212341309 ], [ 1.596755027770996, -2.4406890869140625, 14.102361679077148 ], [ 2.9159910678863525, 0.0026730000972747803, 4.732183933258057 ], [ 2.908327102661133, -0.003200999926775694, 14.197864532470703 ], [ 0.010867999866604805, 0.000009000000318337698, 18.92478370666504 ], [ 0.012457000091671944, -0.0066709998063743114, 9.459797859191895 ], [ 1.6121139526367188, 2.436366081237793, 19.113927841186523 ], [ 1.6159460544586182, 2.4358060359954834, 9.64768123626709 ], [ 1.6142280101776123, -2.439652919769287, -0.18832099437713623 ], [ 1.616062045097351, -2.435636043548584, 9.277381896972656 ], [ 2.9215030670166016, -0.0028389999642968178, -0.0008030000026337802 ], [ 2.9135351181030273, 0.008503999561071396, 9.468708038330078 ], [ 1.4505950212478638, -0.8407660126686096, 7.082308769226074 ], [ 1.4491959810256958, -0.8447129726409912, 16.561967849731445 ], [ 2.7640318870544434, 1.6051599979400635, 7.182802200317383 ], [ 2.7773990631103516, 1.6005009412765503, 16.650638580322266 ], [ 2.750663995742798, -3.224118947982788, 6.881171226501465 ], [ 2.751909017562866, -3.21856689453125, 16.34037971496582 ], [ 4.363402843475342, -0.6741300225257874, 7.003485202789307 ], [ 4.360332012176514, -0.6702219843864441, 16.4664363861084 ], [ 1.4413009881973267, 0.8436449766159058, 2.3677220344543457 ], [ 1.4519239664077759, 0.8416780233383179, 11.828639030456543 ], [ 2.7597460746765137, 3.2230401039123535, 2.5901479721069336 ], [ 2.757312059402466, 3.2194108963012695, 12.053630828857422 ], [ 2.76786208152771, -1.604796051979065, 2.281270980834961 ], [ 2.7667651176452637, -1.6054790019989014, 11.746309280395508 ], [ 4.364173889160156, 0.6708490252494812, 2.4609310626983643 ], [ 4.366209030151367, 0.6725980043411255, 11.922017097473145 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6723692978341478642558032803090102623047634271684869649535656780883819604475625153917999737130745341531964807557887330740293615608373336422225276495784324
1
VASP
DFT-PBE
null
[ [ 0.09375344216823578, -0.009222649969160557, 0.015034929849207401 ], [ 0.054377518594264984, 0.013684810139238834, -0.005860359873622656 ], [ 3.651196241378784, -1.9850531816482544, 3.2131571769714355 ], [ 3.6192495822906494, -1.9788181781768799, 3.2237753868103027 ], [ 3.5887386798858643, 1.9508050680160522, -3.1874263286590576 ], [ 3.547443151473999, 1.94009268283844, -3.1984145641326904 ], [ 0.1428498923778534, 0.002338330028578639, -0.01803448051214218 ], [ 0.20323434472084045, 0.04033277928829193, -0.024885229766368866 ], [ 1.3443852663040161, -0.017957640811800957, -0.03965315967798233 ], [ 1.3695021867752075, -0.020345790311694145, -0.07413613051176071 ], [ 4.3965935707092285, -2.447404623031616, 5.333003044128418 ], [ 4.352477073669434, -2.4991369247436523, 5.357468605041504 ], [ 4.350894451141357, 2.479053497314453, -5.345266342163086 ], [ 4.372910976409912, 2.5380570888519287, -5.38178825378418 ], [ 0.5390082597732544, 0.005472459830343723, 0.02620835043489933 ], [ 0.591903030872345, -0.053250640630722046, -0.03660130873322487 ], [ -0.5886146426200867, 0.37959468364715576, -0.38806524872779846 ], [ -0.606558620929718, 0.4315624535083771, -0.46421560645103455 ], [ -4.051459789276123, -1.598827600479126, 2.534278154373169 ], [ -4.082752227783203, -1.5971903800964355, 2.531350612640381 ], [ -4.241533279418945, 5.960031509399414, -7.76146125793457 ], [ -4.217720031738281, 5.873120307922363, -7.787106513977051 ], [ -0.1741279810667038, 4.6023335456848145, -2.645092487335205 ], [ -0.1217549666762352, 4.474325180053711, -2.6038942337036133 ], [ -0.5388657450675964, -0.3898131847381592, 0.4595390856266022 ], [ -0.6033602952957153, -0.3933248519897461, 0.48040658235549927 ], [ -4.203481197357178, -5.901074409484863, 7.8261919021606445 ], [ -4.220868110656738, -5.940017223358154, 7.855700969696045 ], [ -4.136571407318115, 1.643444299697876, -2.5926148891448975 ], [ -4.082221984863281, 1.61957585811615, -2.57852840423584 ], [ -0.183848038315773, -4.546046257019043, 2.6208012104034424 ], [ -0.16286946833133698, -4.576206207275391, 2.655961751937866 ] ]
null
[ [ 65.98152923583984, -0.31391000747680664, 0.06149600073695183 ], [ -0.31391000747680664, 122.560546875, -68.93799591064453 ], [ 0.061496999114751816, -68.93799591064453, 79.76761627197266 ] ]
true
null
null
-62.096165
null
4.436453
10.715016
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:45:46
13193852146101057050918605615360278601852533965493622232306924771723943159527408035322087216963564420966582852082823860738286216974163613673741080466690754
PO_1319385214610105705091860
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_8_14" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11487082839576925833556955935337825346304199307653243609322283380680852059077523591470448460503778550047041482247112487478810271917275382224109959976879513
CO_1148708283957692583355695
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, -1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -13.899022102355957 ] ]
[ [ 0.07675500214099884, -1.5456509590148926, -13.921223640441895 ], [ -1.3685009479522705, -0.7295510172843933, -7.196031093597412 ], [ 1.5236749649047852, 0.9274929761886597, -13.982585906982422 ], [ 0.07450000196695328, 1.7629120349884033, -7.276246070861816 ], [ -2.8597259521484375, -1.5836960077285767, -13.914617538452148 ], [ 1.5651799440383911, -0.6812480092048645, -7.206289768218994 ], [ -1.3835010528564453, 0.9044259786605835, -13.998533248901367 ], [ -2.899358034133911, 1.723484992980957, -7.276126861572266 ], [ 0.040293000638484955, 1.6639410257339478, -2.472717046737671 ], [ 1.5177329778671265, 0.7590199708938599, -9.668837547302246 ], [ 1.5360039472579956, 4.110250949859619, -2.5469601154327393 ], [ 3.04429292678833, 3.291045904159546, -9.769973754882812 ], [ -2.865952968597412, 1.6501519680023193, -2.4867000579833984 ], [ -1.3911199569702148, 0.8113980293273926, -9.673319816589355 ], [ -1.3815510272979736, 4.109041213989258, -2.5678770542144775 ], [ 0.0537399984896183, 3.317063093185425, -9.74125862121582 ], [ 0.1113160029053688, -0.013633999973535538, -4.915517807006836 ], [ 1.5783549547195435, -0.8857250213623047, -12.015935897827148 ], [ 1.5450069904327393, 2.5381920337677, -4.854022026062012 ], [ 3.084660053253174, 1.6728440523147583, -12.02744197845459 ], [ -2.8702499866485596, -0.009947000071406364, -4.851539134979248 ], [ -1.3813610076904297, -0.8248000144958496, -12.044821739196777 ], [ -1.3642480373382568, 2.5304059982299805, -4.863621234893799 ], [ 0.08803000301122665, 1.7394180297851562, -12.07453441619873 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12969210858044277609297629653953960591088328272172510128349278683728093950662058175923318032828354891065426752916682989155422226891068029850201739407307463
1
VASP
DFT-PBE
null
[ [ -0.13893231749534607, 9.53491497039795, 7.035594940185547 ], [ -0.21379245817661285, 9.995489120483398, 9.902395248413086 ], [ 0.4281061589717865, 0.12405388802289963, -2.2773892879486084 ], [ -0.06108807027339935, 0.4853004813194275, 0.042033851146698 ], [ 0.00822754018008709, 9.105790138244629, 6.931504726409912 ], [ -1.4594683647155762, 10.888437271118164, 10.389595031738281 ], [ -0.11073929816484451, 0.3284565210342407, -2.6237480640411377 ], [ 0.16955609619617462, 0.5970333218574524, 0.06657131761312485 ], [ 0.1304452270269394, -0.4957752525806427, -0.07638981938362122 ], [ 0.06597559154033661, -0.03650226071476936, -0.04443654045462608 ], [ 0.171871155500412, -10.396515846252441, -9.755248069763184 ], [ 0.4500204920768738, -10.2178955078125, -9.949819564819336 ], [ -0.0828586220741272, -0.34696486592292786, -0.0960070863366127 ], [ -0.03142540901899338, -0.288563072681427, 0.1517346203327179 ], [ 0.09778854250907898, -10.160865783691406, -9.786884307861328 ], [ 1.129789113998413, -10.956259727478027, -10.60595417022705 ], [ -0.09580112993717194, -0.2295059859752655, 0.6210561990737915 ], [ -0.1157272532582283, 0.18179744482040405, 3.3994202613830566 ], [ 0.08190520107746124, 0.12036719918251038, -0.34756073355674744 ], [ -0.3938411772251129, 0.9208593368530273, 1.3927046060562134 ], [ 0.10044818371534348, -0.29722392559051514, 0.3562608063220978 ], [ -0.010018539614975452, -0.027984479442238808, 3.7729709148406982 ], [ -0.12811057269573212, 0.10249467939138412, -0.39634498953819275 ], [ 0.007694160100072622, 1.0696507692337036, 1.8997091054916382 ] ]
null
[ [ 98.29381561279297, -2.7292280197143555, -3.0474390983581543 ], [ -2.7292280197143555, 48.54037857055664, 53.31214141845703 ], [ -3.047437906265259, 53.31214141845703, 58.831058502197266 ] ]
true
null
null
-43.137917
null
5.450894
15.290596
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "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
4125174686243890622380305421711254645033690947813277857502646256662352863459423583584963922509747243039580999505985545861104634418772679505495457541065248
PO_4125174686243890622380305
{"materials-project-id": "mp-989737", "temperature": 1260, "hash": "7369907572514802664472459792656479822350432190284584914985299482512071508250441675821061406089948279795071975091192420951258952297780368277524012689188713", "id": "MD_7369907572514802664472459"}
MD_7369907572514802664472459
null
[ "Ag_iter_all_Ag_iter0_1260_0_mp-989737_elastic_B222_dist03_9_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
276842157871180359004831479599444855672959697257107404098812455812310604741110888200464178350795704136935038579988568069967023348503761957814792752906065
CO_2768421578711803590048314
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.493168830871582, 0, 0 ], [ 0, 8.493168830871582, 0 ], [ 0, 0, 8.493168830871582 ] ]
[ [ 0.07388599961996078, 0.09811300039291382, 8.005532264709473 ], [ 2.1849420070648193, 1.988616943359375, 8.398283004760742 ], [ 0.29495200514793396, 2.6735339164733887, 2.2647690773010254 ], [ 2.655142068862915, 0.07913900166749954, 2.2517549991607666 ], [ 4.4211530685424805, 0.20095199346542358, 8.346505165100098 ], [ 6.428468227386475, 2.2815001010894775, 8.36113166809082 ], [ 4.209939956665039, 2.386462926864624, 2.3219540119171143 ], [ 5.947761058807373, 0.193681001663208, 2.1855950355529785 ], [ 0.3051689863204956, 4.284060001373291, 8.448786735534668 ], [ 2.213866949081421, 6.26181697845459, 0.13274799287319183 ], [ 0.050287000834941864, 5.842656135559082, 2.19364595413208 ], [ 2.4356749057769775, 4.416594982147217, 2.1721038818359375 ], [ 4.429347038269043, 4.185236930847168, 8.460358619689941 ], [ 6.699385166168213, 6.480216979980469, 0.08202800154685974 ], [ 4.43170690536499, 6.514495849609375, 2.2247109413146973 ], [ 6.322022914886475, 4.282617092132568, 2.26448392868042 ], [ 0.049566999077796936, 0.194815993309021, 4.6448259353637695 ], [ 2.1826019287109375, 2.122400999069214, 4.451717853546143 ], [ 8.492298126220703, 2.3368239402770996, 6.50147819519043 ], [ 2.455699920654297, 8.465030670166016, 6.4186859130859375 ], [ 4.287289142608643, 0.07143700122833252, 4.4025959968566895 ], [ 6.375925064086914, 2.2457950115203857, 4.416894912719727 ], [ 4.352603912353516, 2.4096999168395996, 6.221610069274902 ], [ 6.350614070892334, 8.358878135681152, 6.327103137969971 ], [ 8.27535629272461, 4.490400791168213, 4.45471715927124 ], [ 2.1225199699401855, 6.595609188079834, 4.140229225158691 ], [ 0.29938000440597534, 6.483654022216797, 6.412670135498047 ], [ 2.415761947631836, 4.543268203735352, 6.483108043670654 ], [ 4.341156959533691, 4.60584020614624, 4.330129146575928 ], [ 6.497535228729248, 6.644367218017578, 4.155935764312744 ], [ 4.510403156280518, 6.452951908111572, 6.60789680480957 ], [ 6.641561031341553, 4.511235237121582, 6.62682580947876 ], [ 0.06933999806642532, 0.12137600034475327, 2.0851569175720215 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4071352815297738210466915479860945903661131808066630965357385775422052759409390783129543288097699601022275121257676030840718634847901845215026990121854335
1
VASP
DFT-PBE
null
[ [ 0.06108357012271881, 0.1809089332818985, -0.07689093798398972 ], [ 0.12417683005332947, 0.43932056427001953, 0.3628556728363037 ], [ -0.21201950311660767, 0.5877151489257812, 0.15117226541042328 ], [ 0.15705618262290955, 0.3658286929130554, -0.67569500207901 ], [ -0.04330407828092575, -0.011596780270338058, 0.39693430066108704 ], [ 0.16207846999168396, -0.3944726586341858, 0.5700656175613403 ], [ 0.28620320558547974, -0.1347087174654007, -0.11948338150978088 ], [ 0.14094863831996918, 0.605650782585144, -0.19394010305404663 ], [ -0.2211873084306717, -0.22062945365905762, -0.05711548030376434 ], [ 0.3040200173854828, 1.0267878770828247, 0.13990168273448944 ], [ 0.26548150181770325, 0.7379780411720276, -0.28106796741485596 ], [ 0.03348119929432869, -0.02510879933834076, 0.14346008002758026 ], [ -0.20975139737129211, 0.3221072852611542, 0.4304409623146057 ], [ -0.23651573061943054, 0.1950988471508026, 0.44478198885917664 ], [ -0.23025158047676086, -0.8453131914138794, -0.5059180855751038 ], [ -0.20697751641273499, -0.2013593465089798, -0.29775771498680115 ], [ 0.19796429574489594, 0.09395238012075424, 0.7131795883178711 ], [ -0.15006187558174133, 0.35564950108528137, -0.17150989174842834 ], [ 0.32079237699508667, 0.2499009370803833, -0.6948098540306091 ], [ -0.457725465297699, -0.04391925036907196, -0.003958260174840689 ], [ 0.37562981247901917, 0.06931988149881363, 0.2652673125267029 ], [ 0.3876812756061554, -0.06775494664907455, -0.3626447021961212 ], [ -0.13624517619609833, -0.23978838324546814, 0.4747297167778015 ], [ 0.27469509840011597, 0.8133306503295898, 0.18549567461013794 ], [ 0.6482071876525879, -0.6606900691986084, 0.30471983551979065 ], [ -0.07502741366624832, -0.29993996024131775, 0.2461651861667633 ], [ -0.16223543882369995, -0.5529033541679382, -0.2734367251396179 ], [ -0.3492579758167267, -0.4926605224609375, -0.550537109375 ], [ 0.07506623864173889, -0.24471944570541382, 0.19200760126113892 ], [ 0.10997126996517181, -0.18615670502185822, 0.04390044882893562 ], [ -0.4346103370189667, -0.44655781984329224, -0.1539270430803299 ], [ -0.5559896230697632, -0.09867548197507858, -0.33316537737846375 ], [ -0.2439851462841034, -0.8766018748283386, -0.31505346298217773 ] ]
null
[ [ 3.045567035675049, 0.9904710054397583, -0.8025979995727539 ], [ 0.9904720187187195, 1.911363959312439, 1.2230440378189087 ], [ -0.8025979995727539, 1.2230440378189087, 3.9317269325256348 ] ]
true
null
null
-85.844193
null
0.597801
1.079951
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:24:32
4637720959358341122049341337363541891487142004626868081933181707682094932276660207272109150375378086507279252224794353444303120928623827061466843211930317
PO_4637720959358341122049341
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_interTd_315_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12793748163689904755428988380415524863088068251017876817266591567669017784136669112874119080015077192833482988243682879360118537229860582320203864673653298
CO_1279374816368990475542898
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 4.891228199005127, 0, 0 ], [ 0, 8.980161666870117, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7468669414520264, 0, 3.5797390937805176 ], [ 1.7468669414520264, 0, 13.559661865234375 ], [ 1.7468669414520264, 4.490080833435059, 3.5797390937805176 ], [ 1.7468669414520264, 4.490080833435059, 13.559661865234375 ], [ 0.3493730127811432, 0, 3.5797390937805176 ], [ 0.3493730127811432, 0, 13.559661865234375 ], [ 0.3493730127811432, 4.490080833435059, 3.5797390937805176 ], [ 0.3493730127811432, 4.490080833435059, 13.559661865234375 ], [ 0, 0, 1.410202980041504 ], [ 0, 0, 11.390146255493164 ], [ 0, 4.490080833435059, 1.410202980041504 ], [ 0, 4.490080833435059, 11.390146255493164 ], [ 3.4937338829040527, 0, 1.410202980041504 ], [ 3.4937338829040527, 0, 11.390146255493164 ], [ 3.4937338829040527, 4.490080833435059, 1.410202980041504 ], [ 3.4937338829040527, 4.490080833435059, 11.390146255493164 ], [ 1.7468669414520264, 2.245039939880371, 8.569700241088867 ], [ 1.7468669414520264, 2.245039939880371, 18.54964256286621 ], [ 1.7468669414520264, 6.73512077331543, 8.569700241088867 ], [ 1.7468669414520264, 6.73512077331543, 18.54964256286621 ], [ 0.3493730127811432, 2.245039939880371, 8.569700241088867 ], [ 0.3493730127811432, 2.245039939880371, 18.54964256286621 ], [ 0.3493730127811432, 6.73512077331543, 8.569700241088867 ], [ 0.3493730127811432, 6.73512077331543, 18.54964256286621 ], [ 0, 2.245039939880371, 6.400184154510498 ], [ 0, 2.245039939880371, 16.380107879638672 ], [ 0, 6.73512077331543, 6.400184154510498 ], [ 0, 6.73512077331543, 16.380107879638672 ], [ 3.4937338829040527, 2.245039939880371, 6.400184154510498 ], [ 3.4937338829040527, 2.245039939880371, 16.380107879638672 ], [ 3.4937338829040527, 6.73512077331543, 6.400184154510498 ], [ 3.4937338829040527, 6.73512077331543, 16.380107879638672 ], [ 0, 0, 8.569700241088867 ], [ 0, 0, 18.54964256286621 ], [ 0, 4.490080833435059, 8.569700241088867 ], [ 0, 4.490080833435059, 18.54964256286621 ], [ 3.4937338829040527, 0, 8.569700241088867 ], [ 3.4937338829040527, 0, 18.54964256286621 ], [ 3.4937338829040527, 4.490080833435059, 8.569700241088867 ], [ 3.4937338829040527, 4.490080833435059, 18.54964256286621 ], [ 1.7468669414520264, 0, 6.400184154510498 ], [ 1.7468669414520264, 0, 16.380107879638672 ], [ 1.7468669414520264, 4.490080833435059, 6.400184154510498 ], [ 1.7468669414520264, 4.490080833435059, 16.380107879638672 ], [ 0.3493730127811432, 0, 6.400184154510498 ], [ 0.3493730127811432, 0, 16.380107879638672 ], [ 0.3493730127811432, 4.490080833435059, 6.400184154510498 ], [ 0.3493730127811432, 4.490080833435059, 16.380107879638672 ], [ 0, 2.245039939880371, 3.5797390937805176 ], [ 0, 2.245039939880371, 13.559661865234375 ], [ 0, 6.73512077331543, 3.5797390937805176 ], [ 0, 6.73512077331543, 13.559661865234375 ], [ 3.4937338829040527, 2.245039939880371, 3.5797390937805176 ], [ 3.4937338829040527, 2.245039939880371, 13.559661865234375 ], [ 3.4937338829040527, 6.73512077331543, 3.5797390937805176 ], [ 3.4937338829040527, 6.73512077331543, 13.559661865234375 ], [ 1.7468669414520264, 2.245039939880371, 1.410202980041504 ], [ 1.7468669414520264, 2.245039939880371, 11.390146255493164 ], [ 1.7468669414520264, 6.73512077331543, 1.410202980041504 ], [ 1.7468669414520264, 6.73512077331543, 11.390146255493164 ], [ 0.3493730127811432, 2.245039939880371, 1.410202980041504 ], [ 0.3493730127811432, 2.245039939880371, 11.390146255493164 ], [ 0.3493730127811432, 6.73512077331543, 1.410202980041504 ], [ 0.3493730127811432, 6.73512077331543, 11.390146255493164 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11699380449080736538917290463534101834588612226049955367372946276987458001072203249202769476746864121627097493280197439545909197756977872915820420665459551
1
VASP
DFT-PBE
null
[ [ 57.33864212036133, 5.99999978589949e-8, 0.7551050782203674 ], [ 57.33866882324219, 0, 0.7552065253257751 ], [ 57.33864212036133, -5.000000058430487e-8, 0.7551050782203674 ], [ 57.33866882324219, 0, 0.7552065253257751 ], [ -51.641048431396484, 1.199999957179898e-7, 7.90984582901001 ], [ -51.640907287597656, 3.999999975690116e-8, 7.9105353355407715 ], [ -51.641048431396484, -1.1000000199601345e-7, 7.909846305847168 ], [ -51.640907287597656, -9.99999993922529e-9, 7.9105353355407715 ], [ 51.64029312133789, 1.999999987845058e-8, -7.909633636474609 ], [ 51.64009094238281, -2.999999892949745e-8, -7.910477638244629 ], [ 51.64029312133789, -5.000000058430487e-8, -7.909633636474609 ], [ 51.64009094238281, 9.99999993922529e-9, -7.910478115081787 ], [ -57.343624114990234, 5.000000058430487e-8, -0.7546868920326233 ], [ -57.34358596801758, -9.99999993922529e-9, -0.75493985414505 ], [ -57.343624114990234, -9.99999993922529e-9, -0.7546869516372681 ], [ -57.34358596801758, 3.999999975690116e-8, -0.75493985414505 ], [ 57.33866882324219, 2.999999892949745e-8, 0.7552040219306946 ], [ 57.338706970214844, -2.999999892949745e-8, 0.7549418807029724 ], [ 57.33866500854492, -5.000000058430487e-8, 0.7552040219306946 ], [ 57.338706970214844, -1.999999987845058e-8, 0.7549419403076172 ], [ -51.64090347290039, 5.99999978589949e-8, 7.910531044006348 ], [ -51.641109466552734, -9.99999993922529e-9, 7.909677028656006 ], [ -51.64090347290039, -5.000000058430487e-8, 7.910531044006348 ], [ -51.641109466552734, 2.999999892949745e-8, 7.909677028656006 ], [ 51.64008712768555, 5.99999978589949e-8, -7.910481929779053 ], [ 51.640235900878906, -3.999999975690116e-8, -7.9098029136657715 ], [ 51.64008712768555, -5.99999978589949e-8, -7.910481929779053 ], [ 51.640235900878906, 5.000000058430487e-8, -7.9098029136657715 ], [ -57.34358215332031, 1.999999987845058e-8, -0.7549430727958679 ], [ -57.34356689453125, -9.99999993922529e-9, -0.7548494338989258 ], [ -57.34358215332031, -3.999999975690116e-8, -0.7549429535865784 ], [ -57.34356689453125, 1.999999987845058e-8, -0.754849374294281 ], [ 51.64009094238281, -1.3000000365082087e-7, 7.910482883453369 ], [ 51.64029312133789, 0, 7.909628868103027 ], [ 51.64009094238281, 1.1000000199601345e-7, 7.910482883453369 ], [ 51.64029312133789, 0, 7.909628868103027 ], [ -57.34358596801758, -3.999999975690116e-8, 0.7549350261688232 ], [ -57.3436279296875, 2.999999892949745e-8, 0.7546729445457458 ], [ -57.34358596801758, 6.999999868639861e-8, 0.7549350261688232 ], [ -57.3436279296875, 9.99999993922529e-9, 0.7546729445457458 ], [ 57.338661193847656, 0, -0.7552064061164856 ], [ 57.33864974975586, 3.999999975690116e-8, -0.7551127672195435 ], [ 57.338661193847656, 3.999999975690116e-8, -0.7552063465118408 ], [ 57.33864974975586, -1.999999987845058e-8, -0.7551127076148987 ], [ -51.64090347290039, -2.999999892949745e-8, -7.910538673400879 ], [ -51.64105224609375, 5.99999978589949e-8, -7.909859657287598 ], [ -51.64090347290039, 3.999999975690116e-8, -7.910538673400879 ], [ -51.64105224609375, -5.99999978589949e-8, -7.909859657287598 ], [ 51.64023208618164, -3.999999975690116e-8, 7.909797668457031 ], [ 51.64009094238281, -6.999999868639861e-8, 7.910487174987793 ], [ 51.64023208618164, 5.99999978589949e-8, 7.909797668457031 ], [ 51.64009094238281, 3.999999975690116e-8, 7.910487174987793 ], [ -57.343563079833984, -1.999999987845058e-8, 0.7548360824584961 ], [ -57.34358596801758, -2.999999892949745e-8, 0.7549375295639038 ], [ -57.343563079833984, 2.999999892949745e-8, 0.7548360228538513 ], [ -57.34358596801758, -9.99999993922529e-9, 0.754937469959259 ], [ 57.338706970214844, -2.999999892949745e-8, -0.7549501657485962 ], [ 57.33866882324219, 9.99999993922529e-9, -0.755203127861023 ], [ 57.338706970214844, 9.99999993922529e-9, -0.754950225353241 ], [ 57.33866882324219, -1.999999987845058e-8, -0.7552032470703125 ], [ -51.641109466552734, -9.99999993922529e-9, -7.9096903800964355 ], [ -51.640907287597656, 3.999999975690116e-8, -7.910534381866455 ], [ -51.641109466552734, 5.000000058430487e-8, -7.9096903800964355 ], [ -51.64090347290039, -2.999999892949745e-8, -7.910534381866455 ] ]
null
[ [ 2635.759033203125, 0, 0 ], [ 0, 531.4729614257812, 9.999999974752427e-7 ], [ 0, 0, 432.82513427734375 ] ]
true
null
null
715.740051
null
54.794498
57.348594
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:38:14
5361493182072113604420167780907019629273650044250176502211575099133059243714199759768862197512341942725561868143195692293681716292787076636008918278610038
PO_5361493182072113604420167
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_1_8", "Ag_iter_all_Ag_iter0_1260_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_1_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12985999936362047383147084376093089727210314121222937162103259538946004930561072997353761224575196566279719781614764971067118883047386330100894242371660107
CO_1298599993636204738314708
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.496476173400879, 0, 0 ], [ 0, 8.496476173400879, 0 ], [ 0, 0, 8.496476173400879 ] ]
[ [ 2.299920082092285, 2.452265977859497, 8.329965591430664 ], [ 8.474754333496094, 2.2702760696411133, 2.156677007675171 ], [ 2.0715150833129883, 0.051392000168561935, 2.0455989837646484 ], [ 4.2030558586120605, 0.3651829957962036, 8.427862167358398 ], [ 6.280683994293213, 2.1390340328216553, 0.024562999606132507 ], [ 4.141661167144775, 2.2431180477142334, 2.062000036239624 ], [ 6.631484031677246, 0.09759999811649323, 2.099431037902832 ], [ 8.481073379516602, 4.337554931640625, 8.478869438171387 ], [ 2.3782379627227783, 6.7317328453063965, 8.29404067993164 ], [ 0.17615200579166412, 6.3487958908081055, 3.913973093032837 ], [ 2.00301194190979, 4.45845890045166, 2.1787109375 ], [ 4.273275852203369, 4.400293827056885, 0.06983499974012375 ], [ 6.407846927642822, 6.450058937072754, 0.0026279999874532223 ], [ 4.337209224700928, 6.495706081390381, 2.063688039779663 ], [ 6.65595817565918, 4.470472812652588, 2.107419967651367 ], [ 0.02958199940621853, 0.5762360095977783, 4.2872419357299805 ], [ 2.334652900695801, 2.2898130416870117, 4.004096031188965 ], [ 0.18854500353336334, 2.331165075302124, 6.619947910308838 ], [ 2.2854740619659424, 0.13453899323940277, 6.26241397857666 ], [ 4.446033954620361, 0.2357340008020401, 4.225680828094482 ], [ 6.299503803253174, 2.3088419437408447, 4.116452217102051 ], [ 4.37895393371582, 2.2822771072387695, 6.394265174865723 ], [ 6.475017070770264, 0.049272000789642334, 6.334208011627197 ], [ 8.430257797241211, 3.912590980529785, 4.415412902832031 ], [ 2.6633689403533936, 6.597290992736816, 4.418209075927734 ], [ 0.09211300313472748, 6.311831951141357, 6.519868850708008 ], [ 2.259355068206787, 4.346175193786621, 6.226219177246094 ], [ 4.4441938400268555, 4.3064727783203125, 4.221447944641113 ], [ 6.103439807891846, 6.423686981201172, 4.264884948730469 ], [ 4.434235095977783, 6.524584770202637, 6.474546909332275 ], [ 6.3564558029174805, 4.253573894500732, 6.546889781951904 ], [ 0.14088000357151031, 0.4734019935131073, 8.372600555419922 ], [ 0.18106700479984283, 6.696595191955566, 1.3923059701919556 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8407974825640911976151502110285362967474533758861020868523135052843378534516687036811200198057330425794447524723152681028125106700231096871801024791555357
1
VASP
DFT-PBE
null
[ [ -0.17575815320014954, -0.17707806825637817, 0.6434598565101624 ], [ 0.3215927481651306, 0.1592971831560135, -0.7215248942375183 ], [ 0.3828003704547882, 0.3255264461040497, 0.36747118830680847 ], [ 0.2076973170042038, -0.740648627281189, 0.22989344596862793 ], [ 0.45305579900741577, 0.36153846979141235, 0.21407893300056458 ], [ 0.5987445712089539, 0.098716139793396, -0.2835700213909149 ], [ -0.4111250936985016, -0.1593448668718338, 0.047769539058208466 ], [ 0.3150933086872101, -0.314773827791214, 0.14001914858818054 ], [ -0.008624009788036346, -0.5654630064964294, 0.18895044922828674 ], [ 0.0003477499994914979, 0.993851363658905, -0.5224548578262329 ], [ 0.13417522609233856, 0.24697941541671753, -0.08465912193059921 ], [ 0.1029331386089325, 0.14778007566928864, 0.047431640326976776 ], [ -0.4761958420276642, 0.24072088301181793, -0.25066617131233215 ], [ -0.12397351115942001, 0.1425836831331253, -0.1644134223461151 ], [ -0.3796606957912445, 0.12041667848825455, 0.16314131021499634 ], [ 0.17306077480316162, -0.24112987518310547, 0.45410341024398804 ], [ -0.34507033228874207, -0.14475324749946594, 0.7982758283615112 ], [ -0.40223246812820435, 0.22877734899520874, -1.1187931299209595 ], [ -0.2966432571411133, 0.4883740246295929, -0.09816031157970428 ], [ -0.15405988693237305, 0.04367132857441902, -0.16195842623710632 ], [ -0.19010025262832642, -0.38597315549850464, 0.08983249217271805 ], [ -0.15519197285175323, -0.03945640102028847, -0.4897790551185608 ], [ 0.15599605441093445, 0.180112823843956, 0.0771031603217125 ], [ 0.24561764299869537, -0.7702534198760986, 0.2749127745628357 ], [ 0.6188538670539856, -0.19640639424324036, -0.3487701714038849 ], [ -0.09798949956893921, 0.3923781216144562, 0.6061878204345703 ], [ 0.034577950835227966, 0.24936963617801666, -0.0033597799483686686 ], [ -0.5748618245124817, -0.09913109987974167, -0.11942075192928314 ], [ -0.14893199503421783, 0.3544543981552124, 0.11062409728765488 ], [ 0.10726401209831238, -0.09198208898305893, 0.21593403816223145 ], [ 0.1793663054704666, 0.2660931348800659, -0.3619067370891571 ], [ -0.03280331939458847, -0.880528450012207, 0.4500693678855896 ], [ -0.05720086023211479, -0.23383626341819763, -0.3884841501712799 ] ]
null
[ [ 0.7819849848747253, 3.55908203125, 0.19913500547409058 ], [ 3.55908203125, 0.43042299151420593, -3.556852102279663 ], [ 0.19913500547409058, -3.556852102279663, 1.1516410112380981 ] ]
true
null
null
-86.098625
null
0.5755
1.210714
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:26:23
11247343486813681970385123234635283411102415647850368253398742027522981482601070078590769466715757547772487183233986606331215848150859445729152422531170980
PO_1124734348681368197038512
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_db110_315_14" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4125510172390229306313038277944668951995127928095255478887754581230746236185224150443867645251489854162116973655976944153315540184275112110612068226936628
CO_4125510172390229306313038
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 8.32409381866455, 8.327587127685547, 8.319883346557617 ], [ 2.108557939529419, 2.097548007965088, 8.323599815368652 ], [ 8.317420959472656, 2.109236001968384, 2.1052939891815186 ], [ 2.1009130477905273, 8.327807426452637, 2.1043450832366943 ], [ 4.172781944274902, 8.336417198181152, 8.338130950927734 ], [ 6.260561943054199, 2.090524911880493, 8.337064743041992 ], [ 4.1728620529174805, 2.0876450538635254, 2.0856618881225586 ], [ 6.248081207275391, 8.335424423217773, 2.087955951690674 ], [ 8.334845542907715, 4.16845178604126, 8.338961601257324 ], [ 2.0809879302978516, 6.24090576171875, 0.000750000006519258 ], [ 8.338967323303223, 6.2517571449279785, 2.088149070739746 ], [ 2.0916099548339844, 4.17373514175415, 2.0843820571899414 ], [ 4.173840045928955, 4.165235996246338, 8.335943222045898 ], [ 6.259129047393799, 6.252669811248779, 8.339667320251465 ], [ 4.175562858581543, 6.251421928405762, 2.0835890769958496 ], [ 6.25074577331543, 4.180047035217285, 2.091233015060425 ], [ 0.0008709999965503812, 8.336094856262207, 4.15742301940918 ], [ 2.0847530364990234, 2.0761570930480957, 4.176488876342773 ], [ 8.332133293151855, 2.0807039737701416, 6.256378173828125 ], [ 2.092284917831421, 8.331072807312012, 6.2605881690979 ], [ 4.163064956665039, 8.336980819702148, 4.17151403427124 ], [ 6.251589775085449, 2.089668035507202, 4.169796943664551 ], [ 4.170461177825928, 2.0789639949798584, 6.254404067993164 ], [ 6.250813007354736, 0.005638999864459038, 6.250001907348633 ], [ 8.32964038848877, 4.17667818069458, 4.166100978851318 ], [ 2.087657928466797, 6.259280204772949, 4.1625871658325195 ], [ 0.0030499999411404133, 6.256814002990723, 6.257404804229736 ], [ 2.087204933166504, 4.171992778778076, 6.253994941711426 ], [ 4.172001838684082, 4.17087984085083, 4.172705173492432 ], [ 6.252875804901123, 6.256692886352539, 4.172399997711182 ], [ 4.171271800994873, 6.253414154052734, 6.257637023925781 ], [ 6.258062839508057, 4.172522068023682, 6.253600120544434 ], [ 1.0413000583648682, 1.0500290393829346, 1.0423649549484253 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5632656483918022274479067411612317635564964319035055645907537619795856710608880576026875099448707714060736255575932074826487378101346352435836428518131434
1
VASP
DFT-PBE
null
[ [ -15.75572395324707, -15.847043991088867, -15.798587799072266 ], [ 16.131425857543945, 15.88546371459961, -16.03597068786621 ], [ -15.707963943481445, 15.64225959777832, 15.7001953125 ], [ 15.744040489196777, -15.796005249023438, 15.734821319580078 ], [ 0.12632125616073608, -0.06546659022569656, -0.043513331562280655 ], [ -0.1587599515914917, 0.04436342045664787, -0.04102823883295059 ], [ 0.12761622667312622, 0.05668693035840988, 0.06511648744344711 ], [ -0.10615692287683487, -0.04190307855606079, 0.046438880264759064 ], [ -0.03900960832834244, 0.12312707304954529, -0.0579894594848156 ], [ 0.07840336114168167, -0.07645062357187271, -0.05050596967339516 ], [ -0.05897099897265434, -0.11112295091152191, 0.035619329661130905 ], [ 0.043320439755916595, 0.09573011100292206, 0.08067993074655533 ], [ 0.05415380001068115, 0.06304606795310974, -0.0187574103474617 ], [ -0.05951353907585144, -0.03490662947297096, -0.032920438796281815 ], [ 0.023353340104222298, -0.03419448062777519, 0.015347380191087723 ], [ -0.04947477951645851, 0.018490249291062355, -0.003614489920437336 ], [ -0.07710380852222443, -0.05023679882287979, 0.18554219603538513 ], [ 0.049047648906707764, 0.11392775923013687, 0.1190212294459343 ], [ -0.018763769418001175, 0.07743287831544876, -0.1571970283985138 ], [ 0.027382999658584595, -0.05033192038536072, -0.14203813672065735 ], [ 0.08220860362052917, -0.017683830112218857, 0.04464444890618324 ], [ -0.049173470586538315, 0.0014007999561727047, 0.05024918168783188 ], [ 0.05392397940158844, 0.050635140389204025, -0.05361621826887131 ], [ -0.03278369829058647, -0.054551851004362106, -0.04614996165037155 ], [ 0.03577494993805885, 0.029904939234256744, 0.08319801092147827 ], [ 0.01603299006819725, -0.08273258805274963, 0.0827355906367302 ], [ -0.0325457900762558, -0.047456178814172745, -0.07547836005687714 ], [ 0.00253070006147027, 0.030266929417848587, -0.07088574022054672 ], [ -0.005059720017015934, 0.010550599545240402, 0.021767860278487206 ], [ -0.016234010457992554, -0.003613539971411228, 0.02929753065109253 ], [ 0.017923079431056976, -0.020302189514040947, -0.02036771923303604 ], [ -0.029499389231204987, 0.012571919709444046, -0.016266539692878723 ], [ -0.4166557192802429, 0.07838734984397888, 0.3701549172401428 ] ]
null
[ [ 64.3793716430664, 0.2897709906101227, -0.3761720061302185 ], [ 0.2897709906101227, 63.84550476074219, -0.10446400195360184 ], [ -0.3761720061302185, -0.10446400195360184, 64.31937408447266 ] ]
true
null
null
-61.732998
null
3.42638
27.743886
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:17:24
11354811785634539698446835074770407609668488765645620596567213052410401054697849877347458924102108667524229057891385571483096494773286430790433883636071391
PO_1135481178563453969844683
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_interTd_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
13056854218438933200980283641508668371990365991761195648508262329100501057979003966847090032918081525274178510150136203179855795575472877758190039641317644
CO_1305685421843893320098028
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 2.2407948970794678, 2.2518301010131836, 8.260774612426758 ], [ 8.288819313049316, 2.2293670177459717, 2.2433600425720215 ], [ 2.223784923553467, 8.291062355041504, 2.254369020462036 ], [ 4.1677632331848145, 0.01180300023406744, 0.008701999671757221 ], [ 6.262691974639893, 2.0735459327697754, 8.334567070007324 ], [ 4.188237190246582, 2.101716995239258, 2.0774970054626465 ], [ 6.263978958129883, 0.006649999879300594, 2.085930109024048 ], [ 8.321290969848633, 4.156282901763916, 0.006938999984413385 ], [ 2.0694398880004883, 6.250431060791016, 8.338826179504395 ], [ 8.327937126159668, 6.216667175292969, 2.086430072784424 ], [ 2.0845210552215576, 4.16315221786499, 2.0943710803985596 ], [ 4.188530921936035, 4.180397033691406, 8.338443756103516 ], [ 6.120314121246338, 6.0929999351501465, 0.053605999797582626 ], [ 4.181403160095215, 6.246228218078613, 2.0866711139678955 ], [ 6.267332077026367, 4.158707141876221, 2.0841660499572754 ], [ 8.32675838470459, 0.029239000752568245, 4.186976909637451 ], [ 2.0901761054992676, 2.075779914855957, 4.136967182159424 ], [ 8.339600563049316, 2.06044602394104, 6.272891998291016 ], [ 2.063364028930664, 8.328035354614258, 6.259759902954102 ], [ 4.188887119293213, 8.314053535461426, 4.18531608581543 ], [ 6.231988906860352, 2.080024003982544, 4.174732208251953 ], [ 4.159778118133545, 2.1003589630126953, 6.250543117523193 ], [ 6.099559783935547, 0.0499190017580986, 6.09902811050415 ], [ 8.328024864196777, 4.1838908195495605, 4.157770156860352 ], [ 2.0588619709014893, 6.271340847015381, 4.1576128005981445 ], [ 0.07172799855470657, 6.1233038902282715, 6.090284824371338 ], [ 2.095452070236206, 4.1757121086120605, 6.257339000701904 ], [ 4.175858020782471, 4.176762104034424, 4.167336940765381 ], [ 6.2596330642700195, 6.255804061889648, 4.1759867668151855 ], [ 4.161462783813477, 6.258604049682617, 6.261194229125977 ], [ 6.258395195007324, 4.163599014282227, 6.260479927062988 ], [ 0.6197299957275391, 0.6124740242958069, 0.5940189957618713 ], [ 7.733901023864746, 7.749813079833984, 7.737105846405029 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6627557994786549470208571217640655943374827377734951659842657549960685916002910448588796024597982863642157977266337996989408025093842015474322755476284025
1
VASP
DFT-PBE
null
[ [ 1.3295936584472656, 1.323078989982605, -0.3887745141983032 ], [ -0.5353483557701111, 1.2768088579177856, 1.313683271408081 ], [ 1.410636305809021, -0.543642520904541, 1.2875573635101318 ], [ -0.020429300144314766, -0.05447039008140564, -0.013753339648246765 ], [ 0.026559880003333092, -0.061273131519556046, 0.00824286974966526 ], [ 0.023030679672956467, -0.026761319488286972, 0.054913479834795 ], [ 0.061764881014823914, -0.046572841703891754, -0.07954025268554688 ], [ 0.10202951729297638, 0.013573969714343548, -0.07139488309621811 ], [ -0.026361430063843727, 0.07179149240255356, 0.06006123125553131 ], [ 0.027291249483823776, 0.24853740632534027, -0.0884220227599144 ], [ 0.08603023737668991, 0.12565751373767853, -0.01488466002047062 ], [ -0.09237989783287048, -0.05128505825996399, 0.019066879525780678 ], [ -1.3133877515792847, -1.2403061389923096, 0.4885846972465515 ], [ -0.06415185332298279, -0.1007426530122757, 0.14403152465820312 ], [ -0.24549707770347595, 0.010824260301887989, 0.18249191343784332 ], [ 0.00809147022664547, -0.09349273145198822, -0.08750128000974655 ], [ 0.0768163874745369, 0.1110524907708168, 0.28212282061576843 ], [ 0.019483929499983788, 0.0719945877790451, -0.024624690413475037 ], [ 0.05192821845412254, 0.05940860137343407, 0.04579782858490944 ], [ -0.17795753479003906, 0.06913512200117111, -0.14383694529533386 ], [ -0.08583193272352219, 0.21917837858200073, -0.010319650173187256 ], [ 0.04121556878089905, 0.07231690734624863, -0.200670525431633 ], [ -1.3356883525848389, 0.5086836218833923, -1.233892560005188 ], [ 0.040803320705890656, -0.11909254640340805, 0.12936735153198242 ], [ 0.2944422960281372, -0.24261078238487244, 0.010631049983203411 ], [ 0.3934461772441864, -1.3410638570785522, -1.173856258392334 ], [ 0.07551030814647675, 0.018769480288028717, -0.25969627499580383 ], [ -0.03622787073254585, 0.017646409571170807, 0.013965980149805546 ], [ -0.05641261115670204, -0.07035920023918152, -0.11386413127183914 ], [ -0.08834446966648102, -0.06649476289749146, -0.04345168173313141 ], [ -0.019286230206489563, -0.07170040905475616, -0.10201460123062134 ], [ 3.274428606033325, 3.1285035610198975, 3.1083803176879883 ], [ -3.245730400085449, -3.2168691158294678, -3.0985043048858643 ] ]
null
[ [ 20.814950942993164, 9.222332954406738, 9.046737670898438 ], [ 9.222332954406738, 20.589262008666992, 8.53176498413086 ], [ 9.046736717224121, 8.53176498413086, 20.909223556518555 ] ]
true
null
null
-84.019806
null
0.803704
5.521208
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:48:25
12146334295110778110791938752779341180896071610458388276241059556280064625984190152327528355415796107436307576107362931749956661357863509842685651621049121
PO_1214633429511077811079193
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_db111_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4032598507529065793748775784695595310511643241561808308505894946247134796114076176460782078447036176028754972010910077918188247878245135643159075791564102
CO_4032598507529065793748775
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.4931640625, 0, 0 ], [ 0, 8.4931640625, 0 ], [ 0, 0, 8.4931640625 ] ]
[ [ 8.278631210327148, 1.148988962173462, 1.2392549514770508 ], [ 3.022913932800293, 2.7447071075439453, 7.488420009613037 ], [ 8.140154838562012, 3.207118034362793, 3.8841049671173096 ], [ 4.249650001525879, 6.750557899475098, 2.0460009574890137 ], [ 4.176881790161133, 0.2619419991970062, 0.3467960059642792 ], [ 5.797953128814697, 2.723665952682495, 7.949634075164795 ], [ 2.318880081176758, 1.8062599897384644, 1.6075010299682617 ], [ 7.012211799621582, 7.382309913635254, 1.5485399961471558 ], [ 7.0565948486328125, 4.047977924346924, 1.3754359483718872 ], [ 2.7719221115112305, 6.183734893798828, 7.771968841552734 ], [ 8.322294235229492, 5.864427089691162, 3.788846969604492 ], [ 1.3708000183105469, 4.553781032562256, 1.395570993423462 ], [ 5.710989952087402, 6.2198381423950195, 7.94094705581665 ], [ 8.403667449951172, 5.6798930168151855, 8.054986953735352 ], [ 4.140529155731201, 4.177502155303955, 1.111225962638855 ], [ 5.574953079223633, 2.2406649589538574, 2.327876091003418 ], [ 7.143730163574219, 0.4534049928188324, 3.62485408782959 ], [ 1.3322830200195312, 1.1946239471435547, 5.240713119506836 ], [ 0.2612220048904419, 2.992738962173462, 7.579707145690918 ], [ 3.7308130264282227, 8.42638874053955, 6.125856876373291 ], [ 3.7805299758911133, 0.5280389785766602, 3.5551159381866455 ], [ 5.531707763671875, 2.3064630031585693, 5.246840953826904 ], [ 4.199098110198975, 4.444005012512207, 6.074674129486084 ], [ 7.213743209838867, 0.5684279799461365, 6.80215311050415 ], [ 5.582005023956299, 4.87052583694458, 3.5555059909820557 ], [ 2.714416027069092, 6.240708827972412, 4.160462856292725 ], [ 1.6117130517959595, 0.25196900963783264, 7.952366828918457 ], [ 1.3387759923934937, 4.516964912414551, 5.683344841003418 ], [ 3.0725269317626953, 3.430619955062866, 3.796462059020996 ], [ 0.35436299443244934, 7.08705997467041, 5.93117094039917 ], [ 5.726411819458008, 6.979617118835449, 5.103661060333252 ], [ 6.9290900230407715, 4.61960506439209, 6.199865818023682 ], [ 1.4311829805374146, 7.411777019500732, 1.7927809953689575 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12511684245822654981280096151236579893492450869363146116575332567841382708983551613107859151502355816105080641672169358947359473035552206164581409209890970
1
VASP
DFT-PBE
null
[ [ -0.8435110449790955, 1.1630371809005737, -0.14155974984169006 ], [ -0.7323398590087891, -1.182369589805603, 0.3572957217693329 ], [ -0.04120698943734169, -0.9526364207267761, -0.18187874555587769 ], [ 0.29659461975097656, -0.18131372332572937, -0.23981846868991852 ], [ 1.017289161682129, 0.3395465016365051, -0.18781286478042603 ], [ -0.0151886697858572, -0.6424121260643005, -0.17653164267539978 ], [ 0.286163330078125, 0.6767594218254089, 0.4858681559562683 ], [ -0.3128979802131653, -1.1910200119018555, -0.29878711700439453 ], [ 1.2485793828964233, 1.3607181310653687, -0.24635562300682068 ], [ 0.032545559108257294, -0.08424811065196991, 0.17859643697738647 ], [ -0.5072068572044373, 0.2187749147415161, -1.7362860441207886 ], [ 0.5231865644454956, -0.4204418361186981, 0.9527228474617004 ], [ -0.9653012752532959, 0.466092050075531, 0.24859513342380524 ], [ 0.34462034702301025, 0.9501281976699829, 0.9285948276519775 ], [ -0.3685542047023773, 0.36726444959640503, -0.13082747161388397 ], [ -0.7197099328041077, -1.233437180519104, 0.3751020133495331 ], [ 0.3742634356021881, 0.03836239129304886, 1.4552803039550781 ], [ -0.10128317028284073, 0.366635262966156, -0.18386681377887726 ], [ -0.270624041557312, -1.0416464805603027, 0.4648597538471222 ], [ -0.12962418794631958, 0.08898284286260605, 0.5503438115119934 ], [ -0.031972769647836685, -0.08875773102045059, -0.18832094967365265 ], [ 0.12805135548114777, -0.8734052777290344, -0.6088564395904541 ], [ 0.27259373664855957, 1.8072724342346191, -0.36033564805984497 ], [ -0.14875492453575134, -0.016906099393963814, 0.09890156239271164 ], [ -0.0009286000276915729, -0.6186781525611877, -0.07608508318662643 ], [ 0.12728068232536316, 0.5411006212234497, 0.28777217864990234 ], [ -0.681818425655365, 0.025887930765748024, -1.0795952081680298 ], [ 0.2772935628890991, -0.41597723960876465, 0.38385388255119324 ], [ -0.20894058048725128, -0.5274154543876648, -0.4311143159866333 ], [ 0.5403154492378235, 1.2585166692733765, 0.16542203724384308 ], [ 0.3479986786842346, 0.53736811876297, 0.1395658254623413 ], [ 0.2248854786157608, -0.47202199697494507, -1.3438061475753784 ], [ 0.038359880447387695, -0.26187536120414734, 0.5380221009254456 ] ]
null
[ [ 8.418730735778809, 0.9207659959793091, -1.9287220239639282 ], [ 0.9207659959793091, 14.823542594909668, -0.6248630285263062 ], [ -1.9287229776382446, -0.6248630285263062, 17.119840621948242 ] ]
true
null
null
-83.779114
null
0.989505
1.863114
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:16:25
8848424603794715626812199844745195796253811349715013372183492488509778225561652304530017105600266373063797397762558214147593883120856532081142358100181330
PO_8848424603794715626812199
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_interTd_1260_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
914394978057980874523130200442266391785169789359783812421686999809414452093470877824726704305314577921681700640326779550884419273351884459395440871078540
CO_9143949780579808745231302
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag4
Ag
A
[ 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
4
[ [ 1.4555660486221313, -2.5211141109466553, 0 ], [ 1.4555660486221313, 2.5211141109466553, 0 ], [ 0, 0, 9.463708877563477 ] ]
[ [ 1.4687830209732056, -2.4791789054870605, 9.356189727783203 ], [ 0.22475099563598633, -0.23221899569034576, 4.7262139320373535 ], [ 1.2385989427566528, 0.995477020740509, 2.4348459243774414 ], [ 1.4345639944076538, -0.8051930069923401, 7.142022132873535 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3556233375982751138370349737029474961145424641855810121656834497438085176969745113177947558993497637756130816593653219981415946004551886267769761053568191
1
VASP
DFT-PBE
null
[ [ -0.07588514685630798, 0.009522959589958191, 0.9489390850067139 ], [ -0.17863382399082184, 0.3133629262447357, 0.46013638377189636 ], [ 0.04149632155895233, -0.21935437619686127, -0.8620328903198242 ], [ 0.2131652534008026, -0.10345952212810516, -0.5466457605361938 ] ]
null
[ [ 0.7341809868812561, 0.26791200041770935, 0.48099398612976074 ], [ 0.26791200041770935, 1.1216249465942383, 0.17734600603580475 ], [ 0.48099398612976074, 0.17734600603580475, 3.421128988265991 ] ]
true
null
null
-10.633861
null
0.755735
0.952016
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:59:24
9043074946393284701110633694581443420954890898254797463109077650103936141026206624765060577365035810054943449490865346570021564609841607048761480732984656
PO_9043074946393284701110633
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10324518132070030253614774199570421796961524955835106822729027875715018516645916464391694703859493897966754818719739194066117681660425663600574523940114264
CO_1032451813207003025361477
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ 1.7715890407562256, 5.9052958488464355, 0 ], [ 0, 0, 9.596641540527344 ] ]
[ [ 9.917847633361816, 0.23188699781894684, 3.6912240982055664 ], [ 10.223067283630371, 0.3275099992752075, 8.392350196838379 ], [ 10.729217529296875, 3.5055179595947266, 3.623867988586426 ], [ 10.969988822937012, 3.1822099685668945, 8.542349815368652 ], [ 5.175175189971924, 1.8248419761657715, 3.5742950439453125 ], [ 5.4073920249938965, 1.6559690237045288, 8.433073043823242 ], [ 6.118940830230713, 4.6223602294921875, 3.5354669094085693 ], [ 6.295320987701416, 4.649473190307617, 8.40443229675293 ], [ 3.151185989379883, 5.550635814666748, 1.455752968788147 ], [ 3.229940891265869, 5.586845874786377, 6.004636764526367 ], [ 2.325622081756592, 2.5585439205169678, 1.3438440561294556 ], [ 2.3558530807495117, 2.7690329551696777, 6.172694206237793 ], [ 7.0187530517578125, 1.1877939701080322, 1.117287039756775 ], [ 6.987137794494629, 1.2375010251998901, 5.993055820465088 ], [ 7.913630962371826, 4.058971881866455, 1.1432149410247803 ], [ 7.969573974609375, 4.339262008666992, 5.737253189086914 ], [ 2.396415948867798, 0.9904369711875916, 3.653670072555542 ], [ 2.6799728870391846, 0.9818000197410583, 8.419272422790527 ], [ 3.46077299118042, 3.8564870357513428, 3.7827610969543457 ], [ 3.5362579822540283, 3.8787569999694824, 8.565790176391602 ], [ 7.996224880218506, 2.281719923019409, 3.5567150115966797 ], [ 8.101101875305176, 2.349236011505127, 8.421477317810059 ], [ 8.785693168640137, 5.451903820037842, 3.3635690212249756 ], [ 8.933650016784668, 5.301019191741943, 8.169407844543457 ], [ 4.26781702041626, 0.39056798815727234, 1.065229058265686 ], [ 4.28284215927124, 0.5174890160560608, 5.847868919372559 ], [ 5.205564022064209, 3.4986279010772705, 1.1356799602508545 ], [ 5.129517078399658, 3.4091060161590576, 5.938357830047607 ], [ 10.699639320373535, 4.984892845153809, 1.00074303150177 ], [ 10.726066589355469, 5.136938095092773, 6.126642227172852 ], [ 9.848533630371094, 2.0148611068725586, 1.240473985671997 ], [ 9.813005447387695, 2.152539014816284, 6.09371280670166 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
840747948700213472611227871564213925267132321531217946924532553016564438964465046670422759552839216029815174103754407613300412764666540374700025106876935
1
VASP
DFT-PBE
null
[ [ -0.010559430345892906, 0.2646106779575348, -0.14505909383296967 ], [ -0.2925865650177002, -0.07097355276346207, 0.20558448135852814 ], [ 0.19799251854419708, -0.6601119637489319, 0.0674285888671875 ], [ -0.02849102020263672, 0.057382941246032715, -0.44197478890419006 ], [ 0.3989695906639099, -0.6240869760513306, -0.5365888476371765 ], [ -0.16874293982982635, 0.2270549088716507, -0.4426760673522949 ], [ 0.1396968960762024, 0.29319295287132263, -0.0627932921051979 ], [ -0.25675085186958313, -0.14938780665397644, -0.6451601982116699 ], [ 0.2823813855648041, -0.024278709664940834, -0.5541832447052002 ], [ 0.279018372297287, 0.3186986446380615, 0.29319465160369873 ], [ 0.3419121205806732, 0.326528936624527, -0.1068229004740715 ], [ -0.14920833706855774, -0.19059771299362183, -0.20811280608177185 ], [ -0.04482743889093399, -0.02364869974553585, 0.034910719841718674 ], [ 0.1668844372034073, 0.26420074701309204, -0.18377099931240082 ], [ 0.2168131321668625, 0.10571353882551193, -0.10240080952644348 ], [ -0.22152966260910034, -0.6247714757919312, 0.2607376277446747 ], [ 0.23345865309238434, 0.22971953451633453, 0.2851795256137848 ], [ -0.11532659083604813, -0.0663202702999115, -0.09953472018241882 ], [ -0.9202211499214172, 0.40047672390937805, -0.5301499366760254 ], [ -0.21105951070785522, 0.24038302898406982, -0.2751365900039673 ], [ 0.20536303520202637, 0.5186666250228882, 0.07785382866859436 ], [ 0.38270530104637146, 0.2152613401412964, -0.2803007662296295 ], [ 0.25961199402809143, 0.32547998428344727, 0.21623259782791138 ], [ 0.3786788284778595, 0.07549691200256348, 0.7989275455474854 ], [ -0.11941081285476685, 0.13787001371383667, 0.73585444688797 ], [ -0.4343034029006958, -0.14950412511825562, 0.5025113224983215 ], [ -0.4135538637638092, -0.4752551317214966, 0.32968080043792725 ], [ 0.3460204005241394, 0.12012194097042084, 0.6955523490905762 ], [ -0.22649745643138885, -0.015295609831809998, 0.4695005416870117 ], [ 0.06329429149627686, -0.5021737813949585, -0.3165166676044464 ], [ -0.23135504126548767, -0.36433854699134827, 0.22848421335220337 ], [ -0.04813767969608307, -0.17977161705493927, -0.26951852440834045 ] ]
null
[ [ 5.850680828094482, 0.00008600000001024455, -0.042562998831272125 ], [ 0.00008600000001024455, -4.731616973876953, -0.6296190023422241 ], [ -0.042562998831272125, -0.6296190023422241, 0.8170729875564575 ] ]
true
null
null
-85.47007
null
0.534219
1.13501
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:27:34
1922464748684314787635588946082679326306481555496841529575815586457178623879297765495182410021046755710186359511564164821270824394659436776209794783988892
PO_1922464748684314787635588
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_6_315_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7028842915698305494822514190719064783877449569450832979614135194539904136851642062280857828600954363138767379312572788248000723026516921705446313296612575
CO_7028842915698305494822514
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 1.6541999578475952, 0, 5.513999938964844 ] ]
[ [ 6.287772178649902, 1.5251270532608032, 4.257002830505371 ], [ 5.430704116821289, 4.1008429527282715, 0.143544003367424 ], [ 5.836373805999756, 4.200817108154297, 2.9292330741882324 ], [ 5.513632774353027, 1.2797800302505493, 1.6170439720153809 ], [ 2.7231240272521973, 5.497413158416748, 1.1712160110473633 ], [ 3.600821018218994, 0.043818000704050064, 3.9362831115722656 ], [ 3.1469130516052246, 2.6546919345855713, 2.642345905303955 ], [ 3.853058099746704, 2.753509044647217, 5.3593292236328125 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3512534954418086930432807630711071335100689892650119157392945516345156768074483525453193669147516286069603411335803352311980412506656151546672583743472125
1
VASP
DFT-PBE
null
[ [ 0.21547238528728485, -0.10330399870872498, 0.3562801480293274 ], [ -0.6672715544700623, 0.353444367647171, -0.11503352969884872 ], [ 0.3363052308559418, -0.2431037425994873, 0.13473597168922424 ], [ -0.040381718426942825, 0.06351210922002792, -0.4266319274902344 ], [ 0.019139349460601807, -0.049974940717220306, 0.053084660321474075 ], [ -0.2396608591079712, 0.048044491559267044, 0.040938571095466614 ], [ -0.1971929520368576, 0.19422027468681335, -0.1851816326379776 ], [ 0.5741043090820312, -0.2641793191432953, 0.14166028797626495 ] ]
null
[ [ -7.818264007568359, -1.6901819705963135, 0.8316119909286499 ], [ -1.6901819705963135, -9.209746360778809, 0.29035499691963196 ], [ 0.8316119909286499, 0.29035499691963196, -5.663394927978516 ] ]
true
null
null
-20.425529
null
0.420775
0.763811
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:07:45
11498698476086775576663171557040292680123631148909005072526299014088500646259279986405399267114417006314958171433009591482962731192962769958391314092088956
PO_1149869847608677557666317
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_10_315_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2496705458773973490200727491879941527899700378590213605067413647682770601756444176076034025443793378272526165460755852385619420626873115437311406760607785
CO_2496705458773973490200727
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.678628921508789, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ -2.757575035095215, 0, 9.191916465759277 ] ]
[ [ 3.32578706741333, 5.437719821929932, 3.0800859928131104 ], [ 1.840978980064392, 5.531990051269531, 7.773085117340088 ], [ 2.7083098888397217, 2.6124300956726074, 2.892414093017578 ], [ 2.544701099395752, 2.4903769493103027, 7.813535213470459 ], [ 7.488863945007324, 5.783307075500488, 5.778003215789795 ], [ 9.216882705688477, 5.795440196990967, 1.6033439636230469 ], [ 7.396148204803467, 2.893333911895752, 5.903425216674805 ], [ 9.1263427734375, 3.2089180946350098, 1.6317390203475952 ], [ 3.6882359981536865, 1.1103039979934692, 0.7382050156593323 ], [ 2.3459649085998535, 0.8801180124282837, 5.47027587890625 ], [ 3.8302979469299316, 4.0174760818481445, 0.9955210089683533 ], [ 2.3443191051483154, 4.124413013458252, 5.402896881103516 ], [ 8.156959533691406, 1.4517240524291992, 3.625072956085205 ], [ 7.0059380531311035, 0.9841340184211731, 8.361099243164062 ], [ 7.988621234893799, 4.448279857635498, 3.593744993209839 ], [ 7.179384231567383, 4.280957221984863, 8.374068260192871 ], [ 4.538584232330322, 1.478698968887329, 4.607810974121094 ], [ 7.06666898727417, 1.7243870496749878, 0.4597809910774231 ], [ 5.210348129272461, 4.6372809410095215, 4.6842041015625 ], [ 7.32391881942749, 4.363094806671143, 0.17685799300670624 ], [ -0.6602280139923096, 1.9738470315933228, 5.604947090148926 ], [ 0.7925429940223694, 1.9083659648895264, 1.2181639671325684 ], [ -0.4121820032596588, 5.008011817932129, 5.709580898284912 ], [ 1.310433030128479, 4.855061054229736, 1.3049479722976685 ], [ 5.796144008636475, 5.893917083740234, 2.1276679039001465 ], [ 4.633758068084717, 5.842040061950684, 7.17421293258667 ], [ 5.7467827796936035, 3.1134979724884033, 2.568018913269043 ], [ 4.999321937561035, 2.9977309703826904, 7.070455074310303 ], [ 0.5141729712486267, 0.41053900122642517, 3.7614870071411133 ], [ -1.1043649911880493, 0.1495639979839325, 8.006357192993164 ], [ 0.1438090056180954, 3.550750970840454, 3.428889036178589 ], [ -0.09934599697589874, 3.3376240730285645, 8.004334449768066 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
398212869673132235332532624522334689611239578439242515484944234652726812710400402171747984368657343398070274179539430727772734176018655680805375628973065
1
VASP
DFT-PBE
null
[ [ -1.3711869716644287, 0.8083871603012085, 0.5608949065208435 ], [ -0.09634993225336075, -0.4068818688392639, 0.6187745928764343 ], [ 0.11069042235612869, -0.37343260645866394, 1.170918345451355 ], [ -1.0618680715560913, 0.10014977306127548, 0.0151577303186059 ], [ -0.12380173802375793, 0.593065083026886, 1.18043851852417 ], [ 0.45675909519195557, 1.4338845014572144, -0.03225892037153244 ], [ 0.26720762252807617, -0.18999819457530975, -0.01043067965656519 ], [ -0.20088224112987518, -2.217303991317749, -1.257895827293396 ], [ -0.2034745216369629, 0.31562182307243347, -0.3484911620616913 ], [ -1.2510794401168823, 0.8301340937614441, 1.1421524286270142 ], [ 1.2705738544464111, 0.18132160604000092, -1.3924068212509155 ], [ 0.08102092891931534, -1.0974663496017456, 0.004215800203382969 ], [ -0.34447333216667175, 0.16937296092510223, -0.43999913334846497 ], [ -0.4379444122314453, 1.5837584733963013, -0.34707796573638916 ], [ -0.26684868335723877, -0.06621138751506805, 0.5019195079803467 ], [ 0.6766279339790344, -0.8181703090667725, -0.2609100639820099 ], [ 2.7318902015686035, 0.9867251515388489, -0.30368512868881226 ], [ 0.42712676525115967, -1.08922278881073, 0.05637260898947716 ], [ 0.4052431583404541, -0.5129915475845337, 0.9801767468452454 ], [ -1.5910414457321167, 0.9191213846206665, 0.2516091763973236 ], [ 0.12112382054328918, 0.21617159247398376, 0.7341444492340088 ], [ 0.15261732041835785, -0.517749011516571, -0.8446196913719177 ], [ -0.4168880581855774, -1.0816673040390015, 0.6135904788970947 ], [ -0.7863461375236511, 0.15688811242580414, -0.42686039209365845 ], [ 0.8236562609672546, 0.2594413459300995, 0.24248908460140228 ], [ -0.07589639723300934, 0.7307195067405701, -0.5401507019996643 ], [ 0.5488818883895874, -1.0936453342437744, -0.1366107165813446 ], [ 0.19507521390914917, -0.40320250391960144, -0.5097470879554749 ], [ -0.15114928781986237, 0.6248884201049805, -2.4273993968963623 ], [ 0.20768043398857117, 0.6439513564109802, 0.4495930075645447 ], [ 0.8407562971115112, -0.15316088497638702, 1.3461569547653198 ], [ -0.9388962388038635, -0.5323799848556519, -0.5895490646362305 ] ]
null
[ [ 17.12630844116211, 1.0010249614715576, -2.8427131175994873 ], [ 1.0010249614715576, 14.869388580322266, 2.3088810443878174 ], [ -2.8427131175994873, 2.3088810443878174, 30.69405174255371 ] ]
true
null
null
-80.663948
null
1.273829
2.920458
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:08:35
12100847012111577923426699177237252710058904287614899513697589113381367645537698062651971561732031399748233208107583832330347315359000617315834761101246677
PO_1210084701211157792342669
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_8_1260_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5536949413982910624883155134827188445235466294000751575272355692633015149024755607756409222089270034127569763841219142888383784985199187734413681985833977
CO_5536949413982910624883155
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.467145919799805, 0, 0 ], [ 0, 8.467145919799805, 0 ], [ 0, 0, 8.467145919799805 ] ]
[ [ 1.000633955001831, 0.013623000122606754, 0.41793501377105713 ], [ 2.861284017562866, 2.577670097351074, 0.3705340027809143 ], [ 0.15076300501823425, 2.1089539527893066, 7.302857875823975 ], [ 0.22706900537014008, 6.6288628578186035, 2.3500049114227295 ], [ 4.415079116821289, 0.26179400086402893, 0.3100059926509857 ], [ 6.318806171417236, 2.4232990741729736, 0.19350099563598633 ], [ 4.7189040184021, 2.7185258865356445, 2.2882189750671387 ], [ 2.563075065612793, 8.37590217590332, 2.5300590991973877 ], [ 0.38055700063705444, 4.5971550941467285, 0.13906000554561615 ], [ 2.6119840145111084, 5.907979965209961, 0.46329399943351746 ], [ 8.421233177185059, 5.327232837677002, 4.762526988983154 ], [ 1.9702860116958618, 4.392013072967529, 2.7724180221557617 ], [ 4.726172924041748, 4.6264967918396, 0.0043669999577105045 ], [ 7.1269941329956055, 6.666193962097168, 0.033142998814582825 ], [ 4.653258800506592, 6.225576877593994, 2.2250800132751465 ], [ 6.813656806945801, 4.637906074523926, 2.437619924545288 ], [ 0.045219000428915024, 8.350167274475098, 4.3542561531066895 ], [ 2.9336929321289062, 2.3260738849639893, 4.408524990081787 ], [ 0.05906900018453598, 2.736583948135376, 4.650201797485352 ], [ 2.550389051437378, 0.5620549917221069, 6.542872905731201 ], [ 4.385563850402832, 0.1561480015516281, 4.661849021911621 ], [ 6.1632161140441895, 2.3964030742645264, 4.773258209228516 ], [ 4.323185920715332, 2.603817939758301, 6.613505840301514 ], [ 6.398031234741211, 0.5493770241737366, 6.552009105682373 ], [ 0.44095900654792786, 2.3089020252227783, 2.0265159606933594 ], [ 2.931457042694092, 6.336559772491455, 4.132040977478027 ], [ 0.7676180005073547, 6.9002461433410645, 6.599390983581543 ], [ 1.8218070268630981, 4.184667110443115, 6.337201118469238 ], [ 4.995173931121826, 4.709586143493652, 4.386016845703125 ], [ 6.539682865142822, 6.845168113708496, 4.793050765991211 ], [ 4.149429798126221, 6.205249786376953, 6.589466094970703 ], [ 6.79733419418335, 4.388368129730225, 6.468459129333496 ], [ 6.706377983093262, 0.3865399956703186, 2.1283280849456787 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10588786515213047384302544962625721174409959257906840246904913346753934269307463755380350051159908486441598762943653243057281281023151070370152882856404811
1
VASP
DFT-PBE
null
[ [ -0.36516135931015015, 0.04592126980423927, -0.4193291962146759 ], [ -1.3905891180038452, -0.022052770480513573, 0.18133647739887238 ], [ 0.5166806578636169, -0.2454681396484375, 0.04910314828157425 ], [ 0.3443969190120697, -0.07271063327789307, -0.5440153479576111 ], [ 0.1150239109992981, -0.5615748167037964, 0.03019114024937153 ], [ 0.5141984224319458, -0.05626105144619942, 0.06962593644857407 ], [ -0.11419211328029633, -0.22022777795791626, 0.6825957298278809 ], [ 0.2036617547273636, 0.9005951881408691, -0.044474538415670395 ], [ -0.7471322417259216, -0.6680294275283813, 0.5050548911094666 ], [ -1.0308901071548462, 1.5431309938430786, 0.06918127089738846 ], [ 2.193868637084961, -0.7787598967552185, -1.8388476371765137 ], [ -0.06338375806808472, -0.6750957369804382, -0.49284353852272034 ], [ 1.6430898904800415, -1.0070079565048218, 0.7658177018165588 ], [ -0.9757159948348999, 0.47518447041511536, -0.11044135689735413 ], [ 0.7214258313179016, 1.2633488178253174, -0.9282152652740479 ], [ 0.864525318145752, -0.7228126525878906, -0.6866418123245239 ], [ 1.2332693338394165, 1.640850305557251, 0.09120059013366699 ], [ -0.9705350995063782, 0.4958704710006714, -0.9567102193832397 ], [ 2.6557791233062744, -0.46273523569107056, -0.31214407086372375 ], [ -0.6818957924842834, -0.3355567753314972, 0.4728872776031494 ], [ 0.851098895072937, -0.5760330557823181, -0.4933605492115021 ], [ -1.7910627126693726, -1.0062023401260376, -1.6942195892333984 ], [ 0.3256082832813263, 0.38516902923583984, 0.5735241174697876 ], [ 0.37894684076309204, -1.1193758249282837, 1.0111393928527832 ], [ -0.3082326352596283, -0.5544381141662598, -0.5912503004074097 ], [ -1.4804316759109497, 0.6130877137184143, 1.6907508373260498 ], [ 0.38790518045425415, 0.34234023094177246, 0.9429489374160767 ], [ 1.0808290243148804, 0.03873426839709282, 0.07956252247095108 ], [ -0.8621052503585815, -0.7215562462806702, 0.5344662666320801 ], [ -2.696823835372925, 1.012498378753662, 0.11530733108520508 ], [ -0.05660884827375412, 1.2885891199111938, -0.6247252821922302 ], [ -0.4343736171722412, -0.03469933941960335, 1.7137279510498047 ], [ -0.062062300741672516, -0.20261923968791962, 0.1591523140668869 ] ]
null
[ [ 24.792572021484375, -2.076184034347534, -1.136855959892273 ], [ -2.076184034347534, 19.46976089477539, -0.6288400292396545 ], [ -1.136855959892273, -0.6288400292396545, 21.53830337524414 ] ]
true
null
null
-81.945854
null
1.366964
2.966629
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:50:40
3004298769752458116711144799865293901544344919258928441294971904799156739216208632492786287189232514341311808502591388255445886656970909980111532844950770
PO_3004298769752458116711144
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_interOh_1260_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12806848410604186534563611895818647464101378865231697241387525908840093785312204752955036014837449191813659997995159970531551005591197718456615774730079112
CO_1280684841060418653456361
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, -3.068481922149658 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.0036269999109208584, 1.026826024055481, -3.672368049621582 ], [ 0.03354300186038017, 0.9973239898681641, -8.45826530456543 ], [ 2.9223780632019043, 1.0454150438308716, -3.636960983276367 ], [ 2.950352907180786, 1.026178002357483, -8.439797401428223 ], [ 0.012525999918580055, 5.926996231079102, -3.5949180126190186 ], [ 0.025993000715970993, 5.968999862670898, -8.397645950317383 ], [ 2.9654340744018555, 5.9552412033081055, -3.5833449363708496 ], [ 2.9220681190490723, 5.922807216644287, -8.371161460876465 ], [ 1.4528470039367676, 1.7212369441986084, -1.2167400121688843 ], [ 1.4581049680709839, 1.6634399890899658, -6.006834030151367 ], [ 4.4245781898498535, 1.7139489650726318, -1.1978340148925781 ], [ 4.459111213684082, 1.7450770139694214, -6.013369083404541 ], [ 1.4943679571151733, 6.821187973022461, -10.826436042785645 ], [ 1.4954750537872314, 6.833114147186279, -6.0109782218933105 ], [ 4.454657077789307, 6.827235221862793, -10.814329147338867 ], [ 4.410086154937744, 6.889136791229248, -5.981592178344727 ], [ 1.4803390502929688, 3.370959997177124, -3.644958972930908 ], [ 1.475322961807251, 3.3471519947052, -8.355667114257812 ], [ 4.393350124359131, 3.3681440353393555, -3.5794529914855957 ], [ 4.4625630378723145, 3.3474979400634766, -8.35862922668457 ], [ 1.4444489479064941, 8.488885879516602, -3.5787580013275146 ], [ 1.4608409404754639, 8.524309158325195, -8.38468074798584 ], [ 4.430853843688965, 8.474836349487305, -3.5875720977783203 ], [ 4.40985107421875, 8.52872371673584, -8.406450271606445 ], [ 5.8582048416137695, 4.317568778991699, -10.826379776000977 ], [ 0.012322000227868557, 4.30775785446167, -6.044182777404785 ], [ 2.9663569927215576, 4.295576095581055, -10.796785354614258 ], [ 2.9631779193878174, 4.2963409423828125, -6.014324188232422 ], [ 0.008104999549686909, 9.2186279296875, -10.721940040588379 ], [ 5.895424842834473, 9.23179817199707, -5.928463935852051 ], [ 2.959074020385742, 9.216634750366211, -10.72763729095459 ], [ 2.9687581062316895, 9.233332633972168, -5.9475908279418945 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7114600353322146036148602552914850722022158634098210370245091146773726460449412570475402632135118982521754380109618176030781227463233990591444830188385110
1
VASP
DFT-PBE
null
[ [ -0.09228555113077164, 6.097923755645752, -2.531569719314575 ], [ -0.04850757122039795, 6.578248977661133, -2.8791751861572266 ], [ -0.012479069642722607, 6.121335983276367, -2.548438549041748 ], [ 0.06493940204381943, 6.036227703094482, -2.558603286743164 ], [ -0.014559409581124783, 0.0033804900012910366, -0.16969138383865356 ], [ -0.17285969853401184, -0.013911630026996136, -0.059047188609838486 ], [ -0.03597940132021904, -0.06129945069551468, -0.1101740300655365 ], [ 0.1972023993730545, 0.09268365800380707, -0.16111968457698822 ], [ 0.05091701075434685, -0.16417273879051208, -0.15279841423034668 ], [ 0.14385588467121124, -0.20999795198440552, -0.20478025078773499 ], [ -0.011472780257463455, -0.26778364181518555, -0.1753464639186859 ], [ -0.1524767428636551, -0.3414892256259918, -0.07040300220251083 ], [ 0.003341889940202236, -0.38302305340766907, 0.19660122692584991 ], [ -0.11298932135105133, -0.33407172560691833, 0.13793301582336426 ], [ -0.0954243391752243, -0.3558727204799652, 0.1831066757440567 ], [ 0.14331327378749847, -0.7392467856407166, -0.0827886089682579 ], [ -0.13044941425323486, 0.7474526762962341, 0.06651200354099274 ], [ 0.05175498127937317, 0.7457762360572815, -0.2547127604484558 ], [ 0.17022104561328888, 0.6511338949203491, -0.1547306478023529 ], [ -0.08880405128002167, 0.7273712158203125, -0.2652473449707031 ], [ 0.1265784054994583, 0.32473501563072205, 0.0971250981092453 ], [ 0.036434948444366455, 0.24834351241588593, 0.20863018929958344 ], [ -0.05652860179543495, 0.38723352551460266, 0.24771277606487274 ], [ 0.03545061871409416, 0.17115530371665955, 0.2922009825706482 ], [ 0.22882172465324402, -0.247378408908844, 0.1650078147649765 ], [ -0.04030035063624382, -0.03752854838967323, 0.22859038412570953 ], [ -0.16779571771621704, -0.15106742084026337, 0.09931594133377075 ], [ 0.021930959075689316, -0.10295102745294571, 0.12167298793792725 ], [ -0.1076759621500969, -6.771645545959473, 2.7810332775115967 ], [ 0.06982269138097763, -6.208446979522705, 2.6024248600006104 ], [ 0.0026987800374627113, -6.2378740310668945, 2.402318000793457 ], [ -0.007525220047682524, -6.305901527404785, 2.5472419261932373 ] ]
null
[ [ 0.4875220060348511, -0.14677700400352478, 0.06903299689292908 ], [ -0.14677700400352478, 54.894309997558594, -23.992595672607422 ], [ 0.06903299689292908, -23.992595672607422, 6.936697006225586 ] ]
true
null
null
-79.002975
null
2.001014
7.321265
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:30:20
5023082749156031231447747471462618477381455225780162881632413547678269935696836846467854222501879226126120372258287334970440704480147450419168782385681259
PO_5023082749156031231447747
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_9_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
7912037265742485552163617984011322500060522270069604685197546315318583863292555060541570625520034008807573594647373828193366444266986357142721370659081529
CO_7912037265742485552163617
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ -2.878993034362793, 0, -9.596641540527344 ] ]
[ [ -0.00356599991209805, 0.9016979932785034, -3.645163059234619 ], [ 0.11275000125169754, 0.7660710215568542, -8.399920463562012 ], [ 2.853087902069092, 0.9503880143165588, -3.530513048171997 ], [ 2.9606549739837646, 0.9058380126953125, -8.346506118774414 ], [ 0.048896998167037964, 5.880753993988037, -3.641205072402954 ], [ 0.0851060003042221, 6.049716949462891, -8.443696975708008 ], [ 2.9994709491729736, 5.986021041870117, -3.5876920223236084 ], [ 2.8572518825531006, 5.871452808380127, -8.348939895629883 ], [ 1.3846789598464966, 1.71622896194458, -1.2114239931106567 ], [ 1.4217629432678223, 1.4974889755249023, -5.982706069946289 ], [ 4.4062180519104, 1.6793639659881592, -1.1471630334854126 ], [ -1.371675968170166, 1.792754054069519, -5.998895168304443 ], [ 1.5419590473175049, 6.763854026794434, -1.2602519989013672 ], [ 1.5420830249786377, 6.816120147705078, -5.9992899894714355 ], [ 4.524464130401611, 6.800996780395508, -1.2209839820861816 ], [ -1.5378930568695068, 7.011078834533691, -5.908470153808594 ], [ 1.4796710014343262, 3.342210054397583, -3.8131959438323975 ], [ 1.4840459823608398, 3.245332956314087, -8.28805160522461 ], [ 4.30098295211792, 3.326054096221924, -3.5734519958496094 ], [ -1.3514950275421143, 3.253592014312744, -8.31627082824707 ], [ 1.3627339601516724, 8.464144706726074, -3.5741729736328125 ], [ 1.4270830154418945, 8.58166217803955, -8.394343376159668 ], [ 4.427964210510254, 8.42293643951416, -3.5930819511413574 ], [ -1.5464719533920288, 8.595388412475586, -8.476558685302734 ], [ -0.16341599822044373, 4.38198709487915, -1.2618019580841064 ], [ 0.04508199915289879, 4.371334075927734, -6.120718955993652 ], [ 2.9841411113739014, 4.308831214904785, -1.1543469429016113 ], [ 2.999519109725952, 4.317090034484863, -6.012214183807373 ], [ 0.027217000722885132, 9.416749000549316, -1.1612939834594727 ], [ -0.036281000822782516, 9.417558670043945, -5.956134796142578 ], [ 2.9726619720458984, 9.36985969543457, -1.1660029888153076 ], [ 3.003680944442749, 9.447755813598633, -6.011736869812012 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13254096994703439157194525582674690685237554837923157851689872889566558989242955858289640461803513713853670105605371344437362692575272153838766970793126243
1
VASP
DFT-PBE
null
[ [ -0.390458345413208, -0.33988747000694275, 0.46867260336875916 ], [ -0.5939990282058716, 0.16578878462314606, -0.07691802084445953 ], [ 0.3735516667366028, -0.7778542637825012, -0.10541070252656937 ], [ 0.36676979064941406, -0.32963383197784424, -0.1261105090379715 ], [ -0.07711391896009445, -0.00832378026098013, -0.1495761275291443 ], [ -0.555088460445404, -0.10924875736236572, 0.12746886909008026 ], [ -0.13054388761520386, -0.32147252559661865, -0.021867049857974052 ], [ 0.6491529941558838, 0.14225132763385773, -0.2172371745109558 ], [ 0.1756564974784851, 0.2837204039096832, 0.12685781717300415 ], [ 0.5187198519706726, 0.7642205953598022, -0.09764935076236725 ], [ -0.0760110393166542, 0.1644291877746582, -0.20335842669010162 ], [ -0.4652855396270752, -0.18046972155570984, 0.22344188392162323 ], [ -0.15853898227214813, 0.22132770717144012, 0.2905164062976837 ], [ -0.3083467185497284, 0.292858749628067, 0.061484191566705704 ], [ -0.24183548986911774, 0.5611208081245422, 0.0923234298825264 ], [ 0.3862367272377014, -0.7017136812210083, -0.6877568364143372 ], [ -0.36602264642715454, 0.4649929404258728, 0.49476414918899536 ], [ 0.22867222130298615, 0.5690082311630249, -0.2976222634315491 ], [ 0.46177348494529724, 0.3839733898639679, -0.05033189058303833 ], [ -0.33424079418182373, 0.6232663989067078, -0.6242845058441162 ], [ 0.41113701462745667, 0.24663521349430084, -0.0889323428273201 ], [ 0.3349810838699341, -0.3931567370891571, 0.14738063514232635 ], [ -0.1836465448141098, 0.6726577281951904, 0.40047019720077515 ], [ 0.19071467220783234, -0.4392048716545105, 0.3699397146701813 ], [ 0.7797561287879944, -0.7959050536155701, 0.24059076607227325 ], [ -0.1467878669500351, 0.0011064499849453568, 0.35096222162246704 ], [ -0.5211901068687439, -0.33825358748435974, -0.015941539779305458 ], [ 0.13451428711414337, -0.15274418890476227, 0.03263258934020996 ], [ -0.23417973518371582, -0.061300281435251236, -0.3484494090080261 ], [ 0.033045001327991486, -0.4321683347225189, -0.1322888433933258 ], [ -0.08879528939723969, -0.07589220255613327, -0.3954727053642273 ], [ -0.17332254350185394, -0.10064244270324707, 0.21147115528583527 ] ]
null
[ [ -0.13367199897766113, -0.9002590179443359, -0.05676500126719475 ], [ -0.9002590179443359, -1.3199340105056763, -0.32780900597572327 ], [ -0.05676500126719475, -0.32780900597572327, 0.9385020136833191 ] ]
true
null
null
-85.735512
null
0.576933
1.139898
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:16:43
634641653154507052340312444829442622282146057869854247324268998928982825987175004275390391242177026279969754930895327873903304992591631664388276463369518
PO_6346416531545070523403124
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_10_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6338154250828511751915707079394382469471265652069202353785006806123718632784163495855398019547218073585911691206549357180710235615624895568901801291983637
CO_6338154250828511751915707
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.228272438049316, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ 0, 0, 12.475634574890137 ] ]
[ [ 0.5267230272293091, 0.6253439784049988, 2.968266010284424 ], [ 9.758684158325195, 1.5856449604034424, 8.454168319702148 ], [ 2.5590169429779053, 4.450736999511719, 4.552933216094971 ], [ 2.5340158939361572, 4.876556873321533, 1.5441819429397583 ], [ 0.21916599571704865, 3.5372281074523926, 2.793286085128784 ], [ 5.153192043304443, 1.3439539670944214, 9.462390899658203 ], [ 0.327674001455307, 3.9963479042053223, 6.200822830200195 ], [ 9.318955421447754, 2.3801279067993164, 11.282706260681152 ], [ 4.579485893249512, 2.9345719814300537, 1.1868350505828857 ], [ 7.153474807739258, 0.7025870084762573, 6.978545188903809 ], [ 5.21583890914917, 4.4657158851623535, 11.289128303527832 ], [ 7.467769145965576, 3.637887954711914, 6.628979206085205 ], [ 7.698554992675781, 5.5371270179748535, 9.925073623657227 ], [ 5.0690131187438965, 4.563754081726074, 8.449851989746094 ], [ 5.337271213531494, 5.629273891448975, 1.4543009996414185 ], [ 3.832763910293579, 0.9422010183334351, 3.525238037109375 ], [ 8.826972007751465, 5.082345008850098, 4.276105880737305 ], [ 9.516217231750488, 4.159877777099609, 8.94271183013916 ], [ 2.0243749618530273, 3.2423388957977295, 8.123088836669922 ], [ 2.716536045074463, 3.7893309593200684, 10.899545669555664 ], [ 1.9133219718933105, 0.2018750011920929, 8.796005249023438 ], [ 7.248798847198486, 2.7474141120910645, 9.505974769592285 ], [ 10.2054443359375, 5.85619592666626, 12.371026039123535 ], [ 4.25396203994751, 0.23564599454402924, 6.225158214569092 ], [ 5.995672225952148, 5.115079879760742, 4.199009895324707 ], [ 1.5829010009765625, 0.873507022857666, 6.042117118835449 ], [ 3.3581430912017822, 1.1998289823532104, 11.518207550048828 ], [ 9.060481071472168, 1.981863021850586, 4.563314914703369 ], [ 6.9322710037231445, 1.3339049816131592, 11.99776554107666 ], [ 6.417837142944336, 2.055011034011841, 4.05881404876709 ], [ 2.128765106201172, 2.2191240787506104, 1.4444580078125 ], [ 4.7190070152282715, 3.1823179721832275, 6.264357089996338 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9829478279475542865355088370037125525158092837527964999312466145168346315581205091457530175926986512516036900955416004057906394806733366422148574842589717
1
VASP
DFT-PBE
null
[ [ 0.4974863827228546, -0.46238499879837036, -0.22230781614780426 ], [ -0.101836659014225, -0.7752219438552856, -0.4204280972480774 ], [ 0.06410782784223557, -0.03625398874282837, -0.16633178293704987 ], [ -0.17455093562602997, 0.8145245313644409, -0.1527509093284607 ], [ 0.3312012851238251, 0.28596386313438416, -0.05568961054086685 ], [ -1.0805764198303223, -0.700175940990448, -0.35531580448150635 ], [ -0.39265894889831543, -0.06775359064340591, -0.15810124576091766 ], [ 0.613368809223175, 0.13496263325214386, -0.03943495824933052 ], [ 1.1749821901321411, -0.2016180008649826, -0.10819253325462341 ], [ -0.12047620862722397, 0.02838856913149357, -0.005297369789332151 ], [ 0.8156559467315674, 0.343668133020401, 0.10593809187412262 ], [ 0.243715301156044, 0.03694013133645058, -0.10178939253091812 ], [ -1.2060037851333618, 1.2143880128860474, 0.485900342464447 ], [ 0.12195868045091629, 0.21448248624801636, 0.7208945751190186 ], [ 0.0030861999839544296, 0.422183632850647, -0.18137957155704498 ], [ -0.352395623922348, 0.30328571796417236, -0.14354190230369568 ], [ -0.6712480187416077, -0.00745401019230485, 0.5632507801055908 ], [ 1.7763828039169312, 0.24677889049053192, -0.7115375399589539 ], [ 0.4828675091266632, -0.3361320495605469, 0.28377795219421387 ], [ -0.7931088209152222, 0.2539759576320648, -0.11241760849952698 ], [ 0.4634910821914673, -0.21488244831562042, 0.1796325147151947 ], [ 0.5485929250717163, 0.5367626547813416, -0.2715015411376953 ], [ 0.23704054951667786, -0.03405332937836647, 0.13740377128124237 ], [ 0.2873278856277466, 0.06360042840242386, 0.3162938356399536 ], [ 0.04708462953567505, -0.344706267118454, 0.2633238434791565 ], [ -0.4556748569011688, 0.3103538453578949, -0.07846768200397491 ], [ -0.042164240032434464, -0.620045006275177, 0.27867260575294495 ], [ -0.03515328839421272, 0.2699316442012787, 0.865328311920166 ], [ -0.7405456304550171, -0.18533067405223846, 0.23516659438610077 ], [ -0.4742501378059387, 0.12204919755458832, 0.15551157295703888 ], [ -0.672676682472229, -1.0144037008285522, -0.5012832283973694 ], [ -0.39569419622421265, -0.6037593483924866, -0.8043733835220337 ] ]
null
[ [ -10.717845916748047, 0.33715200424194336, -4.490825176239014 ], [ 0.33715200424194336, -22.96732521057129, 2.0963099002838135 ], [ -4.490824222564697, 2.0963099002838135, -23.751920700073242 ] ]
true
null
null
-75.741783
null
0.7527
1.929436
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:04:45
7938880013354729439838167110426453689890834841163724948825273375388444446189339556342629360116929381398482487428153032061053688049306979394915551570917767
PO_7938880013354729439838167
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_4_1260_5" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12601824198261378541894370099376571983912549607689677038456222318214384785938347609899483889401159546951111351175492270239244263134926997934762599379454892
CO_1260182419826137854189437
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.756784915924072, 0 ], [ 0, 1.584436058998108, 5.281454086303711 ] ]
[ [ 3.6517488956451416, 6.102297782897949, 4.681973934173584 ], [ 4.451887130737305, 2.4373888969421387, 1.7416479587554932 ], [ 1.3072940111160278, 6.6189961433410645, 3.297506093978882 ], [ 3.629271984100342, 5.164772987365723, 1.9534310102462769 ], [ 2.091099977493286, 4.0030341148376465, 4.655649185180664 ], [ 4.929646968841553, 3.193955898284912, 4.427052021026611 ], [ 0.5111510157585144, 5.325805187225342, 0.6267650127410889 ], [ 1.4839019775390625, 2.9091930389404297, 1.8543740510940552 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9350104170658532050032994508942281096340063063029340025986476602282547764215133567427749892694955678748125959346157129005182384464313194503604356101035964
1
VASP
DFT-PBE
null
[ [ 0.60685133934021, 0.39876002073287964, -0.5891556143760681 ], [ -1.0439467430114746, -0.3737313449382782, 0.006682780105620623 ], [ -0.3556743562221527, -1.2039237022399902, 0.3335617482662201 ], [ -0.5086430907249451, 0.2923913300037384, 0.9836077094078064 ], [ -0.08046337962150574, -0.8282743096351624, -0.9640638828277588 ], [ -0.24149231612682343, 0.10469531267881393, -0.4249829351902008 ], [ 0.703301727771759, 0.021862579509615898, 0.49343132972717285 ], [ 0.9207028746604919, 1.5884168148040771, 0.16154968738555908 ] ]
null
[ [ -1.7859740257263184, 1.4034570455551147, -0.05466099828481674 ], [ 1.4034570455551147, -3.0174059867858887, -0.5429890155792236 ], [ -0.05466099828481674, -0.5429890155792236, 0.9550009965896606 ] ]
true
null
null
-19.330774
null
1.120507
1.843057
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:12:32
12438238968709592956821402273581000383982867223289164301947036518101583765770416312855453340277962304307027193156503786066582685240376843471030745753375682
PO_1243823896870959295682140
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_8_1260_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
104710369142582084426397808836031552301130781422040523418190984599654715365277594026247324392134624922858329761888451021574409066614578485697273874163646
CO_1047103691425820844263978
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, -1.7715890407562256, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.013035999611020088, 0.8395839929580688, -3.589327096939087 ], [ 0.02030099928379059, 0.830079972743988, -8.383563041687012 ], [ 2.9455440044403076, 0.8370869755744934, -3.580871105194092 ], [ 2.9520719051361084, 0.8329460024833679, -8.380313873291016 ], [ 0.015251999720931053, 5.9447197914123535, -3.58740496635437 ], [ 0.018792999908328056, 5.95512580871582, -8.386972427368164 ], [ 2.9558749198913574, 5.9451799392700195, -3.584630012512207 ], [ 2.944844961166382, 5.936957836151123, -8.380297660827637 ], [ 1.4704500436782837, 1.727782964706421, -1.2139610052108765 ], [ 1.471619963645935, 1.7135390043258667, -6.010211944580078 ], [ 4.415761947631836, 1.7195199728012085, -1.2092649936676025 ], [ 4.424471855163574, 1.727308988571167, -6.011960983276367 ], [ 1.4807599782943726, 6.838301181793213, -1.2175079584121704 ], [ 1.481181025505066, 6.84120512008667, -6.011508941650391 ], [ 4.423295974731445, 6.833152770996094, -1.2145060300827026 ], [ 4.411992073059082, 6.848874092102051, -6.003962993621826 ], [ 1.4774179458618164, 3.3806300163269043, -3.600066900253296 ], [ 1.4759670495986938, 3.3747429847717285, -8.376282691955566 ], [ 4.4078049659729, 3.3736801147460938, -3.583564043045044 ], [ 4.42523193359375, 3.368468999862671, -8.377018928527832 ], [ 1.4682409763336182, 8.495746612548828, -3.5836050510406494 ], [ 1.4724160432815552, 8.504603385925293, -8.383927345275879 ], [ 4.417349815368652, 8.485843658447266, -3.5859739780426025 ], [ 4.412041187286377, 8.499449729919434, -8.389408111572266 ], [ 0.00021600000036414713, 4.300885200500488, -1.2173980474472046 ], [ 0.015261000022292137, 4.298189163208008, -6.019791126251221 ], [ 2.9563050270080566, 4.28898286819458, -1.2099989652633667 ], [ 2.955267906188965, 4.2891130447387695, -6.012273788452148 ], [ 0.014512999914586544, 9.408308029174805, -1.2097150087356567 ], [ 0.00976600032299757, 9.409284591674805, -6.008391857147217 ], [ 2.9541919231414795, -0.8291230201721191, -1.2097569704055786 ], [ 2.956310987472534, -0.8244019746780396, -6.012757778167725 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4326457580622765821010155892623139872481546649016241453624951764559044968443818136346196779216508961849450869317521936202133824618210272256073855803150490
1
VASP
DFT-PBE
null
[ [ 31.575332641601562, 17.50755500793457, -0.1461380273103714 ], [ 31.808273315429688, 17.01875114440918, 0.017594490200281143 ], [ 0.07913707941770554, -0.021573839709162712, -0.139266699552536 ], [ 0.06459642201662064, 0.02447636052966118, -0.1414562165737152 ], [ 31.40888786315918, 17.05250358581543, -0.18949979543685913 ], [ 31.506534576416016, 17.593461990356445, -0.3175463378429413 ], [ 0.044941529631614685, 0.017458070069551468, -0.12741975486278534 ], [ 0.09577181190252304, 0.05956711992621422, -0.14332890510559082 ], [ -0.042074911296367645, -0.003969570156186819, 0.1278659552335739 ], [ -0.026692179962992668, 0.016523830592632294, 0.12674075365066528 ], [ -32.21722412109375, -17.97018051147461, 0.2731474041938782 ], [ -32.32931900024414, -17.741174697875977, 0.2941165566444397 ], [ -0.05038734897971153, -0.020598649978637695, 0.1483190655708313 ], [ -0.06955167651176453, -0.01283721998333931, 0.13101890683174133 ], [ -32.110538482666016, -17.696247100830078, 0.015249740332365036 ], [ -32.335506439208984, -17.452638626098633, 0.1535821259021759 ], [ -0.14569273591041565, 0.026983700692653656, -0.07016842067241669 ], [ -0.12454044073820114, 0.02502276934683323, -0.16713112592697144 ], [ -31.4736385345459, -16.330413818359375, -0.07564464956521988 ], [ -31.637582778930664, -16.844070434570312, 0.032063499093055725 ], [ -0.10189876705408096, 0.014464979991316795, -0.13533170521259308 ], [ -0.11460254341363907, -0.03260314092040062, -0.12138600647449493 ], [ -31.701465606689453, -16.76215362548828, -0.03795976936817169 ], [ -31.913434982299805, -16.330890655517578, -0.2363220602273941 ], [ 32.347389221191406, 17.222742080688477, -0.027732230722904205 ], [ 32.393043518066406, 16.988542556762695, 0.01158284954726696 ], [ 0.09372279793024063, -0.017194850370287895, 0.12502755224704742 ], [ 0.13140015304088593, -0.009031780064105988, 0.13222484290599823 ], [ 32.1801872253418, 16.977012634277344, 0.21768052875995636 ], [ 32.4244499206543, 16.684444427490234, 0.019046390429139137 ], [ 0.12423861026763916, 0.008275680243968964, 0.1025455892086029 ], [ 0.11649172753095627, 0.007581729907542467, 0.14810800552368164 ] ]
null
[ [ 379.85699462890625, 207.1861114501953, -0.6593210101127625 ], [ 207.1861114501953, 105.17561340332031, -1.1829370260238647 ], [ -0.6593210101127625, -1.1829370260238647, 0.9060119986534119 ] ]
true
null
null
3.136216
null
18.215227
36.891077
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:57:07
12436784421989660397957761555402606960606110207665771266517381303484113558588260601625486120802235599787526487867538613803187413914425331347932545411163728
PO_1243678442198966039795776
{"materials-project-id": "mp-10597", "temperature": 1260, "hash": "13286679212619921099003614589661135797502845301679723817575449411011993163331085690675936048892081785590016785954832167051919897906318395360960558655412066", "id": "MD_1328667921261992109900361"}
MD_1328667921261992109900361
null
[ "Ag_iter_all_Ag_iter0_1260_3_mp-10597_elastic_B222_dist03_7_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5763173714892061525857175117523673430170135659482511583225978484532378713303680632339657179410650523121797203976785756571534837533391133095899917842394246
CO_5763173714892061525857175
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 5.824767112731934, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.9934509992599487, 1.9865859746932983, 2.111746072769165 ], [ 0.9339720010757446, 2.145296096801758, 6.261421203613281 ], [ 0.7772369980812073, 6.400300979614258, 2.175687074661255 ], [ 0.962149977684021, 6.325679779052734, 6.533095836639404 ], [ 3.809380054473877, 2.24049711227417, 1.971318006515503 ], [ 4.0015788078308105, 2.132473945617676, 6.181621074676514 ], [ 3.8911759853363037, 6.232580184936523, 2.4190330505371094 ], [ 3.8500559329986572, 6.181954860687256, 6.273655891418457 ], [ 0.9688529968261719, 8.310047149658203, 8.123491287231445 ], [ 0.846714973449707, 8.13673210144043, 3.7779219150543213 ], [ 0.7968800067901611, 4.304187774658203, 0.08037599921226501 ], [ 1.2115720510482788, 3.988914966583252, 4.281894207000732 ], [ 3.822422981262207, 0.07176399976015091, 7.829070091247559 ], [ 3.937124013900757, 8.191995620727539, 4.076176166534424 ], [ 3.9915928840637207, 4.117040157318115, 0.1341090053319931 ], [ 3.6383869647979736, 4.186069011688232, 4.358645915985107 ], [ 2.305330991744995, 2.1172571182250977, 8.097358703613281 ], [ 2.4445250034332275, 1.773906946182251, 4.221314907073975 ], [ 2.460439920425415, 6.1803789138793945, 0.20992399752140045 ], [ 2.32202410697937, 6.174466133117676, 4.358738899230957 ], [ 5.418951034545898, 2.1026508808135986, 0.1476680040359497 ], [ 5.1940789222717285, 2.0980000495910645, 4.054855823516846 ], [ 5.121088981628418, 6.275749206542969, 0.19396500289440155 ], [ 5.437610149383545, 6.078958034515381, 4.293828964233398 ], [ 2.4711129665374756, 0.08953399956226349, 1.7664929628372192 ], [ 2.3133490085601807, 0.048615001142024994, 5.914902210235596 ], [ 2.2243781089782715, 4.18449592590332, 2.1479458808898926 ], [ 2.4110820293426514, 4.249921798706055, 6.427985191345215 ], [ 5.224118232727051, 0.0764399990439415, 1.810973048210144 ], [ 5.398457050323486, 0.0005750000127591193, 6.008248805999756 ], [ 5.3235979080200195, 4.157070159912109, 2.346893072128296 ], [ 5.350464820861816, 4.256306171417236, 6.226085186004639 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11338865764941189511380602398516622578145595538427940288483471476610965585685213806393784856840342304998811326274167868673784729219742040266662091048867874
1
VASP
DFT-PBE
null
[ [ 0.5917405486106873, 1.4989142417907715, 0.7651052474975586 ], [ -2.3395442962646484, 0.18561121821403503, -2.916273355484009 ], [ 2.8520700931549072, -2.7700276374816895, -2.2678651809692383 ], [ -0.3834499418735504, -0.8821699619293213, -0.6466730833053589 ], [ -1.8230847120285034, -1.0391905307769775, 0.7713744640350342 ], [ -0.7525486350059509, 0.27303823828697205, 1.6125853061676025 ], [ -1.9908850193023682, -0.09460438787937164, -1.9618810415267944 ], [ 0.508322536945343, 2.8006484508514404, 1.2958097457885742 ], [ -0.45045915246009827, -0.5538278818130493, 0.2390114963054657 ], [ 0.9381367564201355, 3.522411346435547, 2.2428016662597656 ], [ 0.9762904047966003, -0.9550940990447998, 0.4585799276828766 ], [ -4.312228202819824, -1.3294092416763306, 0.7840578556060791 ], [ -0.08564441651105881, -0.1651764214038849, 2.9333906173706055 ], [ 0.16234713792800903, -0.7834620475769043, -2.0815725326538086 ], [ -1.995255470275879, -0.41259366273880005, -0.21484345197677612 ], [ 3.6439125537872314, -2.2805888652801514, -2.2532143592834473 ], [ 2.4406352043151855, 1.0277339220046997, 3.7795441150665283 ], [ -0.4541856646537781, 2.563460350036621, -2.1388449668884277 ], [ 0.6953586935997009, 0.8369235396385193, 0.6498307585716248 ], [ -1.3371803760528564, 2.2683627605438232, -0.9867595434188843 ], [ -0.6999220848083496, -0.7669468522071838, -2.727611541748047 ], [ 1.6864421367645264, -0.14803653955459595, 0.13056086003780365 ], [ 0.23377172648906708, 1.6520522832870483, -0.8940862417221069 ], [ -0.07857002317905426, -1.3525478839874268, 2.245889902114868 ], [ 1.8072237968444824, -1.685404896736145, 0.8714228272438049 ], [ -0.46900808811187744, -1.1510754823684692, 1.1233811378479004 ], [ 1.7299277782440186, 1.28195321559906, -1.8401976823806763 ], [ -0.7164127230644226, -1.519239068031311, 2.302396774291992 ], [ -2.374560832977295, 0.5865182876586914, -0.882635235786438 ], [ 0.8207694292068481, 0.16341055929660797, -0.5651763677597046 ], [ 0.5769764184951782, 0.1823747158050537, 0.05869951844215393 ], [ 0.5996891260147095, -0.954560399055481, 0.1136106327176094 ] ]
null
[ [ 223.79248046875, -2.1937649250030518, 3.7957630157470703 ], [ -2.1937649250030518, 227.81272888183594, -0.7775909900665283 ], [ 3.7957630157470703, -0.7775909900665283, 233.0541229248047 ] ]
true
null
null
-50.270771
null
2.527315
4.853469
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:30:32
4871093019666059375552280924083360403349009232560221689789526844997643342764945728642688598940976707609302131266130004876231976533877565556207265077800665
PO_4871093019666059375552280
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_elastic_B222_dist03_1_1260_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2438500656958681949075270371178143618320876061328667040169679739817707919530123497191648214264455711935067522939325935249519268942792366036411331325920993
CO_2438500656958681949075270
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.915567874908447, 0 ], [ 2.9111320972442627, 4.168888092041016, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 3.0166800022125244, -5.694414138793945, 4.754006862640381 ], [ 0.18124200403690338, 0.13204999268054962, 14.259384155273438 ], [ 4.176098823547363, -3.4146950244903564, 4.766890048980713 ], [ 4.230559825897217, -3.466953992843628, 14.219252586364746 ], [ 1.6243610382080078, -2.393120050430298, 4.759828090667725 ], [ 1.6135499477386475, -2.3544909954071045, 14.207842826843262 ], [ 2.8269309997558594, -0.11927799880504608, 4.731902122497559 ], [ 2.772960901260376, -0.1423420011997223, 14.225404739379883 ], [ 2.9534599781036377, -5.759407997131348, 18.856229782104492 ], [ 0.11266399919986725, 0.08081799745559692, 9.3981351852417 ], [ 4.227384090423584, -3.5540690422058105, 0.04063199833035469 ], [ 4.2462310791015625, -3.533811092376709, 9.461591720581055 ], [ 1.637326955795288, -2.422755002975464, 18.85893440246582 ], [ 1.652392029762268, -2.387183904647827, 9.40749740600586 ], [ 2.865295886993408, -0.19035600125789642, 18.924654006958008 ], [ 2.7501189708709717, -0.03895900025963783, 9.527832984924316 ], [ 1.5527269840240479, -0.7548320293426514, 6.960290908813477 ], [ 1.5563219785690308, -0.771577000617981, 16.633211135864258 ], [ 2.695775032043457, 1.526047945022583, 7.118105888366699 ], [ 2.832793951034546, 1.4464019536972046, 16.619083404541016 ], [ 2.9477999210357666, -3.260051965713501, 7.120851993560791 ], [ 3.0005440711975098, -3.1811680793762207, 16.562061309814453 ], [ 4.260662078857422, -1.0694680213928223, 7.094976902008057 ], [ 4.224250793457031, -0.9300060272216797, 16.498899459838867 ], [ 1.4517199993133545, 1.0793490409851074, 2.325479030609131 ], [ 1.5804779529571533, 1.0338540077209473, 11.755983352661133 ], [ 2.823307991027832, 3.193737030029297, 2.3888559341430664 ], [ 2.8223071098327637, 3.223932981491089, 11.833983421325684 ], [ 3.0668139457702637, -1.555264949798584, 2.3961870670318604 ], [ 3.0390989780426025, -1.5263299942016602, 11.856498718261719 ], [ 4.290069103240967, 0.6432510018348694, 2.3819780349731445 ], [ 4.302019119262695, 0.6676849722862244, 11.819639205932617 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7947901356159494132364877040432463135397132789809190128114671879344212836685068396653394947355880947525896374645581854723561710420374415175215249375545204
1
VASP
DFT-PBE
null
[ [ -0.5762807726860046, 0.33677244186401367, 0.5255836248397827 ], [ -0.9640516638755798, 0.622307300567627, 0.62563157081604 ], [ 0.39612841606140137, 0.32226160168647766, -0.4530297815799713 ], [ 0.002052329946309328, 0.22188280522823334, -0.44524118304252625 ], [ -0.18928289413452148, 0.12698566913604736, 0.26356998085975647 ], [ -0.4444097876548767, -0.7871138453483582, 0.4400944113731384 ], [ 0.5470563173294067, 0.2552455961704254, -0.4471255838871002 ], [ 1.4260954856872559, 0.8979556560516357, -0.3191866874694824 ], [ -0.4171868562698364, 0.2469385862350464, -0.5287543535232544 ], [ -0.529629111289978, 0.8484541177749634, -0.8573272228240967 ], [ 0.07643304765224457, 0.6308451294898987, -0.2731459438800812 ], [ -0.562576949596405, 0.37369629740715027, 0.09996271133422852 ], [ -0.08836516737937927, -0.09457273036241531, 0.22168715298175812 ], [ 0.15360189974308014, 0.1668654978275299, -0.38229137659072876 ], [ 0.3852251172065735, 0.2532990276813507, 0.5303803086280823 ], [ 0.9079558253288269, -0.43300777673721313, -0.5014827847480774 ], [ -0.8993158340454102, -0.07622920721769333, 0.9316899180412292 ], [ -1.1349979639053345, 0.33511051535606384, -0.34140458703041077 ], [ 0.015240450389683247, 0.4851815402507782, -0.022371819242835045 ], [ -0.7098294496536255, 0.7484666109085083, -0.2606332004070282 ], [ -0.24159690737724304, -0.3267413079738617, 0.04816855117678642 ], [ 0.19528450071811676, -0.5097339153289795, 0.10656124353408813 ], [ 0.37095117568969727, -0.14625175297260284, 0.1172928735613823 ], [ 1.0158629417419434, -0.5376913547515869, -0.05252953991293907 ], [ -0.22543342411518097, -0.6994215846061707, 0.5164466500282288 ], [ -0.7843447327613831, -0.47232726216316223, 0.7963193655014038 ], [ 0.2948642373085022, -0.176418274641037, -0.11086612939834595 ], [ 0.1328752636909485, 0.04299233853816986, 0.16150875389575958 ], [ 0.11664517968893051, -1.0316102504730225, -0.10901711881160736 ], [ 0.38115835189819336, -0.9102668762207031, -0.09901673346757889 ], [ 0.584884762763977, -0.20762701332569122, -0.24155324697494507 ], [ 0.7648903727531433, -0.5070933699607849, 0.060068998485803604 ] ]
null
[ [ 41.8310661315918, 47.86607360839844, -0.9031059741973877 ], [ 47.86606979370117, 67.86280059814453, -0.4720480144023895 ], [ -0.9031059741973877, -0.4720480144023895, 28.579593658447266 ] ]
true
null
null
-76.921082
null
0.812869
1.715212
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:32:53
5298628348902652993089232873016401984630372281085529449210488488115089225686689708521690658541688369924075179204920076751084906104071090440085597004826398
PO_5298628348902652993089232
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_7_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
6573072483634484279291495471551175812806257088172259365733961055957761713279299645894155439540296394664506057443818127459245258847596122162639288949600774
CO_6573072483634484279291495
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag2
Ag
A
[ 47, 47 ]
[ "Ag" ]
[ 1 ]
1
2
[ [ 1.4763239622116089, -2.557068109512329, 0 ], [ 1.4763239622116089, 2.557068109512329, 0 ], [ 0, 0, 4.798320770263672 ] ]
[ [ 1.4475469589233398, 0.9928320050239563, 1.2131010293960571 ], [ 1.5715529918670654, -0.8499249815940857, 3.6444289684295654 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5220344766284204656705350643757462449540335043312152406114383876146308848209650535692085942673175567444287351470760056046068006558460267577574487785773061
1
VASP
DFT-PBE
null
[ [ 0.13964849710464478, -0.10843923687934875, 0.16171328723430634 ], [ -0.1397063434123993, 0.10838943719863892, -0.16166342794895172 ] ]
null
[ [ -0.4346800148487091, -0.15384499728679657, 0.04230000078678131 ], [ -0.15384499728679657, -0.7663080096244812, -0.032937999814748764 ], [ 0.04230000078678131, -0.032937999814748764, 0.18843799829483032 ] ]
true
null
null
-5.421254
null
0.239597
0.239608
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:54:53
5363525303896021769889704939040943500721960874113393695131939629584360383714255521367202022248072033905833281298946636175104109815560052809700482030609805
PO_5363525303896021769889704
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_13" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5194934817504033434111669273056080459893077376182327981920314382867652119719507405846728258362531782486848698470203007435673818903799734587410381047045009
CO_5194934817504033434111669
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, 0, 0 ], [ 0, 0, -12.475634574890137 ] ]
[ [ 0.0032550001051276922, 0.8488460183143616, -3.602121114730835 ], [ 0.03233100101351738, 0.8109980225563049, -8.383124351501465 ], [ 2.9244909286499023, 0.8649259805679321, -3.5687010288238525 ], [ 2.9504990577697754, 0.8487190008163452, -8.370076179504395 ], [ 0.012446999549865723, 5.927187919616699, -3.594954013824463 ], [ 0.026148999109864235, 5.968700885772705, -8.396463394165039 ], [ 2.965363025665283, 5.955290794372559, -3.5836329460144043 ], [ 2.9218459129333496, 5.922659873962402, -8.3699369430542 ], [ 1.4529839754104614, 1.7231320142745972, -1.2172329425811768 ], [ 1.457988977432251, 1.6662830114364624, -6.00587797164917 ], [ 4.424642086029053, 1.7162699699401855, -1.1984540224075317 ], [ 4.459115982055664, 1.7470790147781372, -6.012622833251953 ], [ 1.4941259622573853, 6.822649955749512, -1.2312580347061157 ], [ 1.4955470561981201, 6.834232807159424, -6.011002063751221 ], [ 4.4546799659729, 6.828625202178955, -1.219288945198059 ], [ 4.409947872161865, 6.890629768371582, -5.981391906738281 ], [ 1.4806009531021118, 3.3691110610961914, -3.6448140144348145 ], [ 1.4752470254898071, 3.3453080654144287, -8.353970527648926 ], [ 4.3933329582214355, 3.366537094116211, -3.579447031021118 ], [ 4.462430000305176, 3.345729112625122, -8.357028007507324 ], [ 1.44452702999115, 8.487039566040039, -3.5795979499816895 ], [ 1.4609769582748413, 8.521862030029297, -8.38433837890625 ], [ 4.430922985076904, 8.473097801208496, -3.588697910308838 ], [ 4.409955978393555, 8.526512145996094, -8.406147003173828 ], [ 5.858068943023682, 4.31801700592041, -1.2310190200805664 ], [ 0.012272000312805176, 4.307599067687988, -6.043878078460693 ], [ 2.966644048690796, 4.296037197113037, -1.2015630006790161 ], [ 2.9630210399627686, 4.296452045440674, -6.014070987701416 ], [ 0.009320000186562538, 9.40574836730957, -1.2003990411758423 ], [ 5.895785808563232, 9.409276962280273, -5.9986701011657715 ], [ 2.9586660861968994, 9.394502639770508, -1.200613021850586 ], [ 2.9669580459594727, 9.413249969482422, -6.01580286026001 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
234957987449877638737110184031244201457860385341823333861716630665846991764179498795564296602151295349539154173796772252276032773678925167209348863779947
1
VASP
DFT-PBE
null
[ [ -0.11972960084676743, -0.0787222608923912, -0.008134160190820694 ], [ -0.12419194728136063, 0.023957999423146248, -0.0425325408577919 ], [ 0.1191912293434143, -0.2039162814617157, -0.16649147868156433 ], [ 0.0821397602558136, -0.0455131009221077, -0.03907882049679756 ], [ -0.007738799788057804, -0.0003168499970342964, -0.19333191215991974 ], [ -0.16637372970581055, -0.00913877971470356, 0.05859585106372833 ], [ -0.04309631139039993, -0.06328830868005753, -0.13119864463806152 ], [ 0.1698184460401535, 0.06882941722869873, -0.016723740845918655 ], [ 0.03273332118988037, 0.08194717019796371, -0.006877319887280464 ], [ 0.14557746052742004, 0.1770598590373993, 0.112833671271801 ], [ -0.011892749927937984, 0.008928350172936916, -0.028690749779343605 ], [ -0.14292533695697784, -0.08094602078199387, 0.19410990178585052 ], [ -0.009980889968574047, 0.0389920212328434, 0.049588050693273544 ], [ -0.10057417303323746, 0.0629395917057991, 0.14000508189201355 ], [ -0.05390118062496185, 0.09780789166688919, 0.021540239453315735 ], [ 0.12293875217437744, -0.19495287537574768, -0.07608287036418915 ], [ -0.09752429276704788, 0.17535309493541718, 0.0642310082912445 ], [ 0.06293276697397232, 0.13048067688941956, -0.04948375001549721 ], [ 0.1371157169342041, 0.12763869762420654, -0.16089490056037903 ], [ -0.08549296110868454, 0.1780206561088562, -0.09951473027467728 ], [ 0.1278054416179657, 0.12387891113758087, -0.15294654667377472 ], [ 0.04427548125386238, -0.05396813899278641, 0.029392410069704056 ], [ -0.06758938729763031, 0.23346787691116333, -0.022638900205492973 ], [ 0.025898979976773262, -0.0820188820362091, 0.06533101201057434 ], [ 0.20022332668304443, -0.2031324952840805, -0.007023950107395649 ], [ -0.044473618268966675, -0.029487239196896553, 0.23643089830875397 ], [ -0.15684881806373596, -0.10026860237121582, -0.06847068667411804 ], [ 0.024966619908809662, -0.09688568860292435, 0.13571274280548096 ], [ -0.03156140074133873, -0.050051938742399216, -0.05604051053524017 ], [ 0.02320300042629242, -0.14701244235038757, 0.09483379870653152 ], [ 0.003442599903792143, -0.03656760975718498, -0.07795929163694382 ], [ -0.06017015874385834, -0.0514579601585865, 0.20311036705970764 ] ]
null
[ [ -14.017977714538574, -0.11433099955320358, -0.01077600009739399 ], [ -0.11433099955320358, -10.365933418273926, -0.5155709981918335 ], [ -0.01077600009739399, -0.5155709981918335, -6.166310787200928 ] ]
true
null
null
-81.123734
null
0.173727
0.288977
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:19:30
6138881194426311403865318753087158262814119611694509602458426052077878892629927791949315257208107156240913346114371208806334978957432147956612241087022427
PO_6138881194426311403865318
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_4_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10896949866801117339819162395001399648701572767924512261455522819577077830664984193931193279756634164545293155618577426004713569933328726853352801993086545
CO_1089694986680111733981916
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.915567874908447, 0 ], [ 2.9111320972442627, 4.168888092041016, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 2.981903076171875, -5.78421688079834, 4.76583194732666 ], [ 0.08824300020933151, 0.11174900084733963, 14.238876342773438 ], [ 4.262753963470459, -3.45770001411438, 4.734377861022949 ], [ 4.274735927581787, -3.4693050384521484, 14.195564270019531 ], [ 1.55588698387146, -2.4209060668945312, 4.759406089782715 ], [ 1.5523639917373657, -2.4133849143981934, 14.219271659851074 ], [ 2.8431169986724854, -0.0966619998216629, 4.731225967407227 ], [ 2.832076072692871, -0.10075700283050537, 14.201555252075195 ], [ 2.9679579734802246, -5.7983078956604, 18.88258171081543 ], [ 0.07164700329303741, 0.10001300275325775, 9.419914245605469 ], [ 4.274155139923096, -3.488882064819336, 0.014627000316977501 ], [ 4.279085159301758, -3.4836699962615967, 9.468722343444824 ], [ 1.558717966079712, -2.427532911300659, 18.89127540588379 ], [ 1.562317967414856, -2.419766902923584, 9.429964065551758 ], [ 2.851731061935425, -0.11235000193119049, 0.00007400000322377309 ], [ 2.825896978378296, -0.07886800169944763, 9.478384017944336 ], [ 1.526358962059021, -0.7502120137214661, 7.067277908325195 ], [ 1.527282953262329, -0.753669023513794, 16.577348709106445 ], [ 2.7958950996398926, 1.5861389636993408, 7.102532863616943 ], [ 2.825866937637329, 1.5677670240402222, 16.574047088623047 ], [ 2.9750781059265137, -3.2768030166625977, 7.1029372215271 ], [ 2.9866719245910645, -3.2594668865203857, 16.561824798583984 ], [ 4.29208517074585, -0.9642549753189087, 7.09732723236084 ], [ 4.284004211425781, -0.9330660104751587, 16.54764747619629 ], [ 1.5050129890441895, 0.9623609781265259, 2.356717109680176 ], [ 1.532997965812683, 0.951928973197937, 11.813029289245605 ], [ 2.833838939666748, 3.241225004196167, 2.37078595161438 ], [ 2.8337199687957764, 3.2482221126556396, 11.830655097961426 ], [ 3.012805938720703, -1.5964720249176025, 2.372615098953247 ], [ 3.0069870948791504, -1.5900989770889282, 11.835697174072266 ], [ 4.305091857910156, 0.70421302318573, 2.369235038757324 ], [ 4.3076581954956055, 0.7093300223350525, 11.827357292175293 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9916488117122155880126134594200927853896129151255642900682989345716563413016038199120014044793694847649603884859150336923078928541615260591022058187698941
1
VASP
DFT-PBE
null
[ [ 0.3754185736179352, 1.5686980485916138, 0.8044342398643494 ], [ 0.3344770073890686, 1.6139185428619385, 0.8254064321517944 ], [ -0.9084186553955078, -0.6707684993743896, -0.2995310127735138 ], [ -0.9775491952896118, -0.6856997013092041, -0.29735392332077026 ], [ 0.9878907799720764, 1.1759147644042969, 0.5582398176193237 ], [ 0.9212570786476135, 0.9999234676361084, 0.5773401260375977 ], [ -0.394777774810791, -1.0261529684066772, -0.1347152590751648 ], [ -0.225470170378685, -0.9037912487983704, -0.11760862916707993 ], [ 0.4094240665435791, 1.5599024295806885, -0.7976917624473572 ], [ 0.44305291771888733, 1.7188047170639038, -0.8795095086097717 ], [ -0.9637700319290161, -0.6363192796707153, 0.18647736310958862 ], [ -1.126380205154419, -0.7147437930107117, 0.24624818563461304 ], [ 1.004215121269226, 1.1307579278945923, -0.42864280939102173 ], [ 1.0516974925994873, 1.150553822517395, -0.5754236578941345 ], [ -0.4174027144908905, -1.030382752418518, 0.15921394526958466 ], [ -0.33280473947525024, -1.1394389867782593, -0.05876944959163666 ], [ 0.29493069648742676, 1.1440776586532593, 0.17508256435394287 ], [ 0.25858911871910095, 1.2429696321487427, -0.0656438022851944 ], [ -1.1534501314163208, -0.7540393471717834, -0.0023233499377965927 ], [ -1.3253041505813599, -0.734049379825592, -0.0667780190706253 ], [ 0.7224797606468201, 0.8836997151374817, 0.014862610027194023 ], [ 0.8086997270584106, 0.8382450938224792, 0.026717789471149445 ], [ -0.5753945708274841, -1.3191041946411133, 0.030784040689468384 ], [ -0.4475065767765045, -1.3818199634552002, -0.010894609615206718 ], [ 0.5099204182624817, 0.8656296133995056, 0.07860910147428513 ], [ 0.3765565752983093, 0.8941577672958374, 0.14332042634487152 ], [ -0.791903018951416, -1.472090721130371, -0.038966450840234756 ], [ -0.823586642742157, -1.4144443273544312, 0.03905856981873512 ], [ 1.191918969154358, 0.3644056022167206, -0.020731700584292412 ], [ 1.2582954168319702, 0.3841615915298462, -0.016866059973835945 ], [ -0.2600024938583374, -1.7941259145736694, -0.06200886145234108 ], [ -0.22578102350234985, -1.8594192266464233, 0.008226459845900536 ] ]
null
[ [ 45.64775466918945, 56.928462982177734, -0.2528029978275299 ], [ 56.928462982177734, 66.83656311035156, -0.18784600496292114 ], [ -0.2528029978275299, -0.18784600496292114, 27.896724700927734 ] ]
true
null
null
-76.416771
null
1.411245
1.98094
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:25:24
1100517724383678436132610265938475711538342279760739508350485411038340841264656984981350611330660627179096818183141037967132042544638820370825093726146517
PO_1100517724383678436132610
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_7_0" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11213514587005646057423142153452182808549770603713328275102974551515764668728156371330495236131350813906803216034784311977905177667103171866954270056204463
CO_1121351458700564605742314
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.34000015258789, 0, 0 ], [ 0, 8.34000015258789, 0 ], [ 0, 0, 8.34000015258789 ] ]
[ [ 0.0005210000090301037, 0.011005000211298466, 8.328886985778809 ], [ 2.1076200008392334, 2.070723056793213, 8.101153373718262 ], [ 8.087637901306152, 2.109112024307251, 2.0973429679870605 ], [ 2.0840139389038086, 8.116944313049316, 2.0915980339050293 ], [ 4.180315017700195, 8.326847076416016, 8.333809852600098 ], [ 6.271543025970459, 2.101172924041748, 8.327459335327148 ], [ 4.412852764129639, 2.0917699337005615, 2.086225986480713 ], [ 6.234622955322266, 8.32222843170166, 2.0931899547576904 ], [ 8.323512077331543, 4.165832042694092, 8.335586547851562 ], [ 2.0726161003112793, 6.213541030883789, 8.338382720947266 ], [ 8.332441329956055, 6.246095180511475, 2.0930581092834473 ], [ 2.10679292678833, 4.4267191886901855, 2.083436965942383 ], [ 4.18405294418335, 4.15669584274292, 8.325515747070312 ], [ 6.268189907073975, 6.248802185058594, 8.337995529174805 ], [ 4.191005229949951, 6.245176792144775, 2.0796830654144287 ], [ 6.2416157722473145, 4.205063819885254, 2.1032559871673584 ], [ 0.0005760000203736126, 8.326910972595215, 4.133876800537109 ], [ 2.082874059677124, 2.054900884628296, 4.422514915466309 ], [ 8.313138008117676, 2.071518898010254, 6.258399963378906 ], [ 2.105966091156006, 8.307280540466309, 6.272830009460449 ], [ 4.150981903076172, 8.329007148742676, 4.175871849060059 ], [ 6.244369029998779, 2.0985209941864014, 4.174159049987793 ], [ 4.176473140716553, 2.0669190883636475, 6.253108024597168 ], [ 6.242894172668457, 0.016018999740481377, 6.239425182342529 ], [ 8.308548927307129, 4.191731929779053, 4.160833835601807 ], [ 2.092916965484619, 6.267276763916016, 4.152932167053223 ], [ 0.00900300033390522, 6.2614641189575195, 6.261616230010986 ], [ 2.0906670093536377, 4.1795220375061035, 6.250783920288086 ], [ 4.176792144775391, 4.174115180969238, 4.1808600425720215 ], [ 6.248239040374756, 6.261486053466797, 4.179001808166504 ], [ 4.174615859985352, 6.249711036682129, 6.263444900512695 ], [ 6.264243125915527, 4.178311824798584, 6.250607013702393 ], [ 2.0783491134643555, 2.1075758934020996, 2.093153953552246 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10900020128216325429200991790517685256299721586753571371931976260911615528155977460661447237072383456339850809184647295596217574866874939872774778868185330
1
VASP
DFT-PBE
null
[ [ -0.02076195925474167, -0.058421291410923004, 0.0700201615691185 ], [ -0.06377589702606201, 0.0010000700131058693, -3.1509807109832764 ], [ -3.1561152935028076, -0.07566174119710922, -0.032195888459682465 ], [ 0.04471373185515404, -3.230541467666626, -0.17067205905914307 ], [ 0.012895509600639343, -0.009551719762384892, 0.04530144855380058 ], [ -0.09348440170288086, -0.07276733964681625, -0.3641873002052307 ], [ 3.0854923725128174, -0.04210159182548523, -0.06256165355443954 ], [ 0.09334468096494675, -0.34449613094329834, -0.05244693160057068 ], [ 0.0705861821770668, -0.006058619823306799, 0.008143460378050804 ], [ 0.03751622885465622, 0.21296851336956024, -0.43061569333076477 ], [ -0.4159514009952545, 0.059955090284347534, -0.08434709161520004 ], [ -0.021893629804253578, 3.190408945083618, 0.03585914894938469 ], [ 0.0029448599088937044, 0.03832172974944115, 0.008335649967193604 ], [ -0.016439160332083702, 0.05498354136943817, -0.04128430038690567 ], [ 0.3618725836277008, 0.10221870988607407, -0.026400210335850716 ], [ 0.01590356044471264, 0.3253181278705597, -0.08332893252372742 ], [ -0.03999103978276253, 0.044791631400585175, 0.16409900784492493 ], [ -0.05947573855519295, 0.01612907089293003, 3.1793041229248047 ], [ -0.27019205689430237, 0.03485738858580589, -0.054208651185035706 ], [ -0.1085565984249115, -0.39710623025894165, -0.036594949662685394 ], [ 0.09673459827899933, 0.01372474990785122, -0.020450599491596222 ], [ 0.01557881012558937, -0.06955824047327042, 0.4574681222438812 ], [ 0.46518874168395996, 0.07349573820829391, -0.009317190386354923 ], [ 0.06284286826848984, -0.10314864665269852, 0.02958630956709385 ], [ 0.15912842750549316, -0.058609478175640106, 0.09735444188117981 ], [ -0.029543129727244377, -0.07193943113088608, 0.5740382075309753 ], [ -0.04278086870908737, 0.016222650185227394, -0.05753256008028984 ], [ -0.06289532035589218, 0.34641188383102417, -0.04431968927383423 ], [ -0.04917037859559059, -0.008207360282540321, 0.024479849264025688 ], [ 0.005390299949795008, 0.0369478203356266, 0.04701894149184227 ], [ 0.018216190859675407, -0.008236140012741089, -0.008506270125508308 ], [ -0.03294534981250763, 0.0009196100290864706, 0.005273039918392897 ], [ -0.06442108750343323, -0.012171059846878052, -0.01648990996181965 ] ]
null
[ [ 19.669452667236328, 0.0020810000132769346, -0.22078199684619904 ], [ 0.0020810000132769346, 20.30569839477539, -0.22150899469852448 ], [ -0.22078199684619904, -0.22150899469852448, 19.90186882019043 ] ]
true
null
null
-84.682716
null
0.762332
3.235356
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:48:50
6783884736743963623118302639015704000755106256091278447740495373560487132096312509103530929496057634086719784897850850209544487735108164722152581739199571
PO_6783884736743963623118302
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_interstitials_FCC2_crowdion_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11579296661782881584248564838145748567350041411975785569929510811760998999779600138806453942304117064845585647406066225664201106189370023423213969454993558
CO_1157929666178288158424856
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.817424774169922, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.005458999890834093, 2.107342004776001, 2.06033992767334 ], [ 0.042148999869823456, 2.058720111846924, 6.241355895996094 ], [ 10.781632423400879, 6.288577079772949, 2.1033871173858643 ], [ 10.815006256103516, 6.267496109008789, 6.258465766906738 ], [ 4.177063941955566, 2.0613560676574707, 2.0702219009399414 ], [ 4.195957183837891, 2.1143529415130615, 6.224009037017822 ], [ 4.177730083465576, 6.258088111877441, 2.083621025085449 ], [ 4.122304916381836, 6.21637487411499, 6.258912086486816 ], [ 10.787946701049805, 8.313063621520996, 8.315580368041992 ], [ 10.794053077697754, 8.240099906921387, 4.1657819747924805 ], [ 10.812664985656738, 4.14401912689209, 0.018730999901890755 ], [ 0.039845000952482224, 4.183750152587891, 4.156895160675049 ], [ 4.18405818939209, 8.294211387634277, 8.297762870788574 ], [ 4.186459064483643, 8.309488296508789, 4.159012794494629 ], [ 4.194484233856201, 4.141554832458496, 8.31340217590332 ], [ 4.137589931488037, 4.220992088317871, 4.197177886962891 ], [ 2.085197925567627, 2.05954909324646, 8.246574401855469 ], [ 2.0775370597839355, 2.029607057571411, 4.197877883911133 ], [ 2.0331339836120605, 6.21706485748291, 0.009708999656140804 ], [ 2.12158203125, 6.191167831420898, 4.194272994995117 ], [ 6.199304103851318, 2.064387083053589, 0.009211000055074692 ], [ 6.220325946807861, 2.1098690032958984, 4.159531116485596 ], [ 6.243032932281494, 6.206696033477783, 8.31822681427002 ], [ 6.215987205505371, 6.2762651443481445, 4.131817817687988 ], [ 2.0183730125427246, 0.04095400124788284, 2.057382106781006 ], [ 2.095046043395996, 0.026681000366806984, 6.197389125823975 ], [ 2.097661018371582, 4.172883033752441, 2.094882011413574 ], [ 2.09165096282959, 4.173624038696289, 6.2360310554504395 ], [ 6.252414226531982, 0.007023999933153391, 2.0964040756225586 ], [ 6.227928161621094, 0.011739999987185001, 6.255239009857178 ], [ 6.2477312088012695, 4.153065204620361, 2.096605062484741 ], [ 6.25896692276001, 4.177473068237305, 6.232821941375732 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6937189036142164359972368767526608235680520770476868648054783501377262009288681827410276989165218278907383456690693973695215760094609121347774750819687785
1
VASP
DFT-PBE
null
[ [ 0.05787276849150658, -0.04748598113656044, 0.08467449992895126 ], [ -0.13419492542743683, 0.059548381716012955, -0.057386018335819244 ], [ 0.10656362771987915, -0.17679621279239655, -0.07747793942689896 ], [ 0.03304405137896538, -0.10370542109012604, -0.0030077300034463406 ], [ -0.11208382248878479, 0.053864769637584686, 0.07252577692270279 ], [ -0.0004354999982751906, -0.1051611378788948, 0.000421220000134781 ], [ -0.0724022388458252, -0.016912730410695076, -0.1289168745279312 ], [ 0.26098084449768066, 0.16320368647575378, 0.0838976725935936 ], [ 0.06067027896642685, 0.041783660650253296, -0.016415860503911972 ], [ 0.07578171789646149, 0.19086700677871704, 0.005672500003129244 ], [ 0.05997021123766899, 0.054748691618442535, -0.042314041405916214 ], [ -0.03407176956534386, -0.05884435027837753, 0.011696499772369862 ], [ -0.09832725673913956, 0.011787939816713333, 0.08981285244226456 ], [ -0.05521085113286972, 0.07046263664960861, -0.016237560659646988 ], [ -0.08829960227012634, 0.08319710195064545, 0.10108184069395065 ], [ 0.26001718640327454, -0.3148317039012909, -0.20969781279563904 ], [ 0.006195370107889175, 0.08536422252655029, 0.27733850479125977 ], [ -0.031183820217847824, 0.20648854970932007, -0.25619879364967346 ], [ 0.0766049474477768, 0.11205005645751953, 0.04289842024445534 ], [ -0.28461432456970215, 0.3523366153240204, -0.20443105697631836 ], [ 0.12187618017196655, 0.04017512872815132, -0.014055440202355385 ], [ 0.00028587999986484647, -0.026204539462924004, -0.0007637799717485905 ], [ -0.015970030799508095, 0.08125846087932587, 0.01815309002995491 ], [ 0.07743365317583084, -0.09313535690307617, 0.12977947294712067 ], [ 0.1642543226480484, -0.14220711588859558, 0.05879561975598335 ], [ -0.05568850040435791, -0.2417595088481903, 0.17766055464744568 ], [ -0.0677354633808136, -0.1168724074959755, -0.09267360717058182 ], [ -0.20887885987758636, -0.1215410828590393, 0.12921524047851562 ], [ -0.014809049665927887, 0.002641600091010332, -0.0809430480003357 ], [ 0.0025945298839360476, -0.0696408674120903, -0.05607641860842705 ], [ -0.07346530258655548, 0.014755410142242908, -0.0009635399910621345 ], [ -0.018688859418034554, 0.01047458965331316, -0.02517141029238701 ] ]
null
[ [ -7.455442905426025, -0.18050800263881683, 0.050689999014139175 ], [ -0.18050800263881683, -14.437424659729004, -0.060559000819921494 ], [ 0.050689999014139175, -0.06055799871683121, -14.354122161865234 ] ]
true
null
null
-80.191765
null
0.172675
0.496929
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:14:11
12164946261562304821004765862014445355157972629931859132389453019009152715774972104164457068274051300600935785669854761713184430294745395199241291053756264
PO_1216494626156230482100476
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_0_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10198404756790461733348365626511191427205648519285359240511610854702569996403805144679583102766446338376437681445033080459929110442974575674277154886705460
CO_1019840475679046173334836
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 3.859800100326538, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.22223299741744995, 0.00043200000072829425, 5.513558864593506 ], [ 0.22283299267292023, 5.513250827789307, 2.757014036178589 ], [ 0.22168000042438507, 2.7577719688415527, 0.00045200000749900937 ], [ 0.22181600332260132, 2.7574191093444824, 2.757296085357666 ], [ 2.5349979400634766, 5.513326168060303, 5.513790130615234 ], [ 2.5354580879211426, 0.0005680000176653266, 2.756601095199585 ], [ 2.534780979156494, 2.7570290565490723, 5.513994216918945 ], [ 2.5341999530792236, 2.756201982498169, 2.757293939590454 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2203141667858620049449368625544478178341754960309520886896025099713219800413089437285749555483130649224226672186563327910677181631196723264734017454258144
1
VASP
DFT-PBE
null
[ [ 43.34605407714844, 0.041732341051101685, -0.005695720203220844 ], [ 43.3349723815918, -0.03984253853559494, 0.01118346955627203 ], [ 43.36914825439453, 0.021963199600577354, 0.015643449500203133 ], [ 43.31700897216797, 0.035537999123334885, 0.0006852599908597767 ], [ -43.34646224975586, -0.033322401344776154, 0.007256149780005217 ], [ -43.33270263671875, 0.0385708287358284, -0.013976279646158218 ], [ -43.36912155151367, -0.02971366047859192, -0.013739549554884434 ], [ -43.318904876708984, -0.03493791073560715, -0.0013574199983850121 ] ]
null
[ [ 338.38916015625, 0.07465899735689163, 0.02739899978041649 ], [ 0.07465899735689163, 16.41414451599121, -0.000012000000424450263 ], [ 0.02739799953997135, -0.000012000000424450263, 16.413915634155273 ] ]
true
null
null
54.702785
null
43.341812
43.369157
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:24:51
12297848665797901940243117025984793537900224347751081569633986899276611381556184711782385205146472874905407331274444886243656709232300727948993828608270662
PO_1229784866579790194024311
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_5_sc_elastic_B222_dist03_1_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12966074924468360746175348818101679452119083837415325741568574270870924013752720567494477737726092483361921915477979112730195325786473067139688263928293672
CO_1296607492446836074617534
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -6.554895877838135, 0 ], [ 2.9111320972442627, 6.554895877838135, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 2.913048028945923, -6.54291296005249, 4.722927093505859 ], [ 0.018384000286459923, -0.009568000212311745, 14.195914268493652 ], [ 1.439376950263977, 2.5427310466766357, 4.742037773132324 ], [ 1.4541879892349243, 2.5333330631256104, 14.203229904174805 ], [ 1.46260404586792, -2.529855966567993, 4.727358818054199 ], [ 1.4706339836120605, -2.506263017654419, 14.18826675415039 ], [ 2.918513059616089, 0.007602000143378973, 4.733589172363281 ], [ 2.893510103225708, -0.011040999554097652, 14.203338623046875 ], [ 5.808863162994385, -0.0036100000143051147, 18.925039291381836 ], [ 2.900381088256836, 6.518979072570801, 9.466025352478027 ], [ 1.4530980587005615, 2.5140609741210938, 0.008369999937713146 ], [ 1.4728480577468872, 2.531730890274048, 9.46215534210205 ], [ 1.4656380414962769, -2.5332419872283936, 18.916927337646484 ], [ 1.4665989875793457, -2.5266499519348145, 9.46300220489502 ], [ 2.92588210105896, -0.00851100031286478, 18.923837661743164 ], [ 2.900254964828491, 0.027141999453306198, 9.480203628540039 ], [ 1.4580520391464233, -0.8497290015220642, 7.064528942108154 ], [ 1.4547539949417114, -0.8630769848823547, 16.578380584716797 ], [ 2.890752077102661, 1.6704390048980713, 7.101952075958252 ], [ 2.930279016494751, 1.658627986907959, 16.57672119140625 ], [ 2.8928890228271484, -3.368741035461426, 7.101853847503662 ], [ 2.9023659229278564, -3.3486530780792236, 16.56104278564453 ], [ 4.368042945861816, -0.855646014213562, 7.096487998962402 ], [ 4.356017112731934, -0.824787974357605, 16.54861831665039 ], [ 1.4283950328826904, 0.8587329983711243, 2.3557488918304443 ], [ 1.462501049041748, 0.8526239991188049, 11.810230255126953 ], [ 2.9193239212036133, 3.3673501014709473, 2.372533082962036 ], [ 2.916975975036621, 3.367650032043457, 11.827280044555664 ], [ 2.916512966156006, -1.6780179738998413, 2.3731679916381836 ], [ 2.9057490825653076, -1.6758029460906982, 11.836068153381348 ], [ 4.370214939117432, 0.8372009992599487, 2.3730809688568115 ], [ 4.375038146972656, 0.8479059934616089, 11.826188087463379 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13152092549526582497701727256105631802082901470399999000231768429619793077036658328185998325053372654232492925736999042761951373914199674880835510093522716
1
VASP
DFT-PBE
null
[ [ -0.10545085370540619, -0.029738040640950203, 0.031134750694036484 ], [ -0.20584604144096375, 0.0446782112121582, -0.029212690889835358 ], [ -0.004326949827373028, 0.2559337317943573, -0.11906351894140244 ], [ -0.009965759702026844, 0.24731944501399994, -0.08970694243907928 ], [ -0.02643175981938839, -0.2741076648235321, 0.062302328646183014 ], [ -0.05565841868519783, -0.3713811933994293, 0.08153752982616425 ], [ 0.06001526862382889, 0.0227391105145216, -0.05147109925746918 ], [ 0.1939769685268402, 0.08990942686796188, -0.058103691786527634 ], [ -0.04486526921391487, -0.015551960095763206, -0.0026498499792069197 ], [ -0.07605411112308502, 0.04505153000354767, -0.010806620121002197 ], [ -0.026159759610891342, 0.30159685015678406, 0.027218470349907875 ], [ -0.09422116726636887, 0.30071112513542175, 0.05164657160639763 ], [ -0.051645830273628235, -0.28449422121047974, 0.014489330351352692 ], [ -0.020550459623336792, -0.2605288326740265, -0.08429189771413803 ], [ 0.007711720187216997, 0.0030640799086540937, 0.08153087645769119 ], [ 0.12597088515758514, -0.10470712184906006, -0.12084484100341797 ], [ -0.09725525975227356, -0.04927831143140793, 0.15757617354393005 ], [ -0.1364850550889969, 0.007965220138430595, -0.04287135973572731 ], [ 0.06132211163640022, 0.34069928526878357, -0.02148720994591713 ], [ -0.009294380433857441, 0.4179162383079529, -0.03481404855847359 ], [ 0.02246329002082348, -0.1929725557565689, 0.011571220122277737 ], [ 0.04782328009605408, -0.2355732023715973, 0.002390099922195077 ], [ 0.0944637581706047, -0.10563191026449203, 0.01060234010219574 ], [ 0.20327188074588776, -0.18639181554317474, 0.008609229698777199 ], [ 0.05200374871492386, 0.02412991039454937, 0.048669181764125824 ], [ -0.11701387912034988, 0.06622578203678131, 0.12082695960998535 ], [ -0.0167078897356987, 0.1554785817861557, -0.026282180100679398 ], [ 0.0013801100431010127, 0.18254108726978302, 0.02312147058546543 ], [ 0.019550830125808716, -0.3203561305999756, -0.023242369294166565 ], [ 0.062482800334692, -0.3259545862674713, -0.03974410891532898 ], [ 0.0333489291369915, 0.1442088633775711, -0.03190470114350319 ], [ 0.11267480254173279, 0.10659652948379517, 0.053504060953855515 ] ]
null
[ [ -25.21903419494629, -0.1720390021800995, -0.1997310072183609 ], [ -0.1720390021800995, -20.85118865966797, -0.0660019963979721 ], [ -0.1997310072183609, -0.0660019963979721, -14.705480575561523 ] ]
true
null
null
-78.314255
null
0.218013
0.419467
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:32:25
3635060809383843311275932891527236519570471903967562481969638272010683106366133832211060956361199371631419183943844343169654252177544644353127916631261269
PO_3635060809383843311275932
{"materials-project-id": "mp-8566", "temperature": 1260, "hash": "3607014462430280100943246663438427879436346551450381038823753778253088670965950441956008500589099843141438118981671400718353914148461928019545349757294996", "id": "MD_3607014462430280100943246"}
MD_3607014462430280100943246
null
[ "Ag_iter_all_Ag_iter0_1260_2_mp-8566_elastic_B222_dist03_2_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
12446958305219025789047846932431536262912864958400472848320743823889917452847828694416145266784685987698361218467388019591518808345296207470132915615634349
CO_1244695830521902578904784
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 7.67688512802124, 0, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.0005080000264570117, 0.8306919932365417, -3.587610960006714 ], [ 0.004629000090062618, 0.825302004814148, -8.383620262145996 ], [ 2.9486629962921143, 0.8330249786376953, -3.5828280448913574 ], [ 2.9523661136627197, 0.8306760191917419, -8.381789207458496 ], [ 0.001765000051818788, 5.939723968505859, -3.586522102355957 ], [ 0.003773000091314316, 5.9456257820129395, -8.385553359985352 ], [ 2.9545230865478516, 5.943734169006348, -3.5849599838256836 ], [ 2.9482669830322266, 5.939070224761963, -8.381780624389648 ], [ 1.4729479551315308, 1.7284679412841797, -1.2135100364685059 ], [ 1.4736119508743286, 1.7203890085220337, -6.010656833648682 ], [ 4.428365230560303, 1.7275300025939941, -1.210858941078186 ], [ 4.433304786682129, 1.7319480180740356, -6.011662006378174 ], [ 1.4787960052490234, 6.840551853179932, -1.215522050857544 ], [ 1.4790350198745728, 6.842198848724365, -6.011392116546631 ], [ 4.432638168334961, 6.841381072998047, -1.2138320207595825 ], [ 4.42622709274292, 6.850297927856445, -6.007124900817871 ], [ 1.4769140481948853, 3.3824350833892822, -3.5937159061431885 ], [ 1.4760910272598267, 3.3790950775146484, -8.37950325012207 ], [ 4.423867225646973, 3.3820860385894775, -3.5843350887298584 ], [ 4.433751106262207, 3.3791310787200928, -8.379899978637695 ], [ 1.4717090129852295, 8.497126579284668, -3.584378957748413 ], [ 1.4740769863128662, 8.50214958190918, -8.383838653564453 ], [ 4.429279804229736, 8.49510383605957, -3.5857019424438477 ], [ 4.426269054412842, 8.50282096862793, -8.386926651000977 ], [ 7.670106887817383, 4.291024208068848, -1.2154790163040161 ], [ 0.0017549999756738544, 4.28949499130249, -6.016109943389893 ], [ 2.9547529220581055, 4.287867069244385, -1.2112629413604736 ], [ 2.954164981842041, 4.287940979003906, -6.011826038360596 ], [ 0.0013310000067576766, 9.401348114013672, -1.2111220359802246 ], [ 7.6755242347717285, 9.401902198791504, -6.009644985198975 ], [ 2.9535539150238037, 9.399746894836426, -1.2111259698867798 ], [ 2.954756021499634, 9.402423858642578, -6.012101173400879 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6079621903758813587051366932193496493414260546562357971984949376464354381788230395985907662764747641690476231035786525885701603810823827971598907945735046
1
VASP
DFT-PBE
null
[ [ -0.015063189901411533, 0.057024240493774414, -0.06044755131006241 ], [ -0.023245099931955338, 0.07004418224096298, -0.070989690721035 ], [ 0.16552607715129852, 0.04143255949020386, -0.1251363456249237 ], [ 0.16078172624111176, 0.06586191058158875, -0.12643371522426605 ], [ -0.008365980349481106, 0.06815213710069656, -0.07331158965826035 ], [ -0.011730710044503212, 0.05895322933793068, -0.07364296168088913 ], [ 0.15000256896018982, 0.061794769018888474, -0.11911305040121078 ], [ 0.17124663293361664, 0.0817706510424614, -0.1272013932466507 ], [ -0.14877769351005554, -0.05508856847882271, 0.11930433660745621 ], [ -0.14348943531513214, -0.04430763050913811, 0.11841803789138794 ], [ 0.0038741000462323427, -0.06308235228061676, 0.06905025243759155 ], [ -0.0027240701019763947, -0.07516910135746002, 0.07920926809310913 ], [ -0.15489892661571503, -0.06313178688287735, 0.12957337498664856 ], [ -0.16098889708518982, -0.05983180180191994, 0.12073051184415817 ], [ 0.003981180023401976, -0.06536740809679031, 0.07723373919725418 ], [ 0.009699350222945213, -0.07395242154598236, 0.05202801153063774 ], [ -0.1596282571554184, 0.09147485345602036, -0.08706159144639969 ], [ -0.15163634717464447, 0.09231895208358765, -0.14016738533973694 ], [ 0.01590000092983246, 0.07212413847446442, -0.06719104200601578 ], [ -0.0009403899894095957, 0.0829063430428505, -0.0809675082564354 ], [ -0.14056938886642456, 0.08614865690469742, -0.12326224148273468 ], [ -0.14522823691368103, 0.06028418987989426, -0.11552360653877258 ], [ -0.002195959910750389, 0.08568227291107178, -0.06282059848308563 ], [ 0.007829230278730392, 0.054488591849803925, -0.06406129896640778 ], [ 0.013551079668104649, -0.08119963109493256, 0.07339659333229065 ], [ -0.007597819902002811, -0.07562556117773056, 0.07421430945396423 ], [ 0.13851188123226166, -0.08882593363523483, 0.11696241796016693 ], [ 0.1544913947582245, -0.08466964960098267, 0.12103872746229172 ], [ -0.00897717010229826, -0.07046165317296982, 0.061429690569639206 ], [ -0.007479909807443619, -0.08011551201343536, 0.06924813240766525 ], [ 0.15132689476013184, -0.07353243976831436, 0.1054413691163063 ], [ 0.1494569182395935, -0.07598952949047089, 0.12998966872692108 ] ]
null
[ [ -21.498428344726562, 0.02010500058531761, -0.03163500130176544 ], [ 0.02010500058531761, -17.904970169067383, -0.42504000663757324 ], [ -0.03163500130176544, -0.42504000663757324, -19.92052459716797 ] ]
true
null
null
-77.76371
null
0.153905
0.228456
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:39:13
3938325245531239431005550226790229166047113414800640675134811836363813482021569245155001834369369567566777303020330850673434818849971150437781365046864626
PO_3938325245531239431005550
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_0_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
524255305149388863321391184272286849515828859200965053463132254722905664348794785801771866304360389597349171852977427504798722271970511795684912715194376
CO_5242553051493888633213911
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 8.980161666870117, -2.6940488815307617 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7498149871826172, 0.07011000066995621, 3.551546096801758 ], [ 1.7817020416259766, 0.03098299913108349, 13.548413276672363 ], [ 1.7161279916763306, 4.529633045196533, 3.6023008823394775 ], [ 1.7429319620132446, 4.511819839477539, 13.577680587768555 ], [ 5.2535271644592285, 0.03301699832081795, 3.5602340698242188 ], [ 5.26820182800293, 0.07284200191497803, 13.536418914794922 ], [ 5.253183841705322, 4.503912925720215, 3.5864601135253906 ], [ 5.206984043121338, 4.468357086181641, 13.577280044555664 ], [ 6.962512969970703, 8.97195816040039, -1.2946449518203735 ], [ 6.966663837432861, 8.91104793548584, 8.69462776184082 ], [ 6.982086181640625, 4.474600791931152, 1.4190870523452759 ], [ 0.032044000923633575, 4.5073652267456055, 11.381250381469727 ], [ 3.5117709636688232, 8.956864356994629, -1.3092659711837769 ], [ 3.5140221118927, 8.968435287475586, 8.689044952392578 ], [ 3.5209479331970215, 4.472415924072266, 1.397089958190918 ], [ 3.471843957901001, 4.539485931396484, 11.414473533630371 ], [ 1.7508889436721802, 2.228637933731079, 8.509661674499512 ], [ 1.7443950176239014, 2.2022860050201416, 18.584339141845703 ], [ 1.7082990407943726, 6.714814186096191, 8.580269813537598 ], [ 1.782222032546997, 6.692440986633301, -1.3794829845428467 ], [ 5.205575942993164, 2.2323288917541504, 8.580867767333984 ], [ 5.223694801330566, 2.270263910293579, 18.55173683166504 ], [ 5.241896152496338, 6.7066521644592285, 8.569902420043945 ], [ 5.219639778137207, 6.764169216156006, -1.4324220418930054 ], [ 6.9349260330200195, 2.279242992401123, 6.374588966369629 ], [ 0.012577000074088573, 2.267848014831543, 16.33694076538086 ], [ 0.014822999946773052, 6.69946813583374, 6.418872833251953 ], [ 0.011243999935686588, 6.696732997894287, 16.3835391998291 ], [ 3.503631114959717, 2.250464916229248, 6.406285762786865 ], [ 3.482553005218506, 2.254565954208374, 16.385623931884766 ], [ 3.4990410804748535, 6.678706169128418, 6.421392917633057 ], [ 3.507913112640381, 6.699865818023682, 16.380456924438477 ], [ 0.0060350000858306885, 0.09688200056552887, 8.570728302001953 ], [ 6.970695972442627, 0.053943999111652374, 18.51808738708496 ], [ 6.974213123321533, 4.530673027038574, 8.619233131408691 ], [ 0.010657000355422497, 4.45084810256958, 18.566360473632812 ], [ 3.5016069412231445, 0.04068500176072121, 8.579806327819824 ], [ 3.508543014526367, 0.06697200238704681, 18.557527542114258 ], [ 3.5413999557495117, 4.483325004577637, 8.574555397033691 ], [ 3.476003885269165, 4.453201770782471, 18.5395565032959 ], [ 1.7386289834976196, 0.0213019996881485, 6.372286796569824 ], [ 1.7578669786453247, 8.954303741455078, 13.650176048278809 ], [ 1.703771948814392, 4.479018211364746, 6.435901165008545 ], [ 1.7570099830627441, 4.4811320304870605, 16.364139556884766 ], [ 5.289330005645752, 0.002704000100493431, 6.399308204650879 ], [ 5.238207817077637, 0.013457000255584717, 16.426612854003906 ], [ 5.254349231719971, 4.497900009155273, 6.419663906097412 ], [ 5.214523792266846, 4.545149803161621, 16.379253387451172 ], [ 6.975776195526123, 2.2627460956573486, 3.6125741004943848 ], [ 6.974734783172607, 2.2071399688720703, 13.535948753356934 ], [ 6.9873270988464355, 6.714767932891846, 3.5732951164245605 ], [ 0.002877000020816922, 6.768257141113281, 13.545971870422363 ], [ 3.4935410022735596, 2.228727102279663, 3.552968978881836 ], [ 3.4693820476531982, 2.2548940181732178, 13.560730934143066 ], [ 3.48225998878479, 6.753069877624512, 3.5940380096435547 ], [ 3.5024960041046143, 6.720657825469971, 13.55575180053711 ], [ 1.7790770530700684, 2.2870569229125977, 1.3951560258865356 ], [ 1.7469240427017212, 2.2210140228271484, 11.383829116821289 ], [ 1.7567709684371948, 6.689580917358398, 1.3947960138320923 ], [ 1.750319004058838, 6.682034969329834, 11.41279125213623 ], [ 5.262007236480713, 2.216403007507324, 1.4246629476547241 ], [ 5.205913066864014, 2.2486190795898438, 11.396350860595703 ], [ 5.225567817687988, 6.6743011474609375, 1.3952000141143799 ], [ 5.250943183898926, 6.662590980529785, 11.413301467895508 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1181025586464981543072928943328112387184518970190569429371546439159070749834495819997384325789054059577191224330978765778541080980071143786059688337529588
1
VASP
DFT-PBE
null
[ [ -0.057585131376981735, 1.9489611387252808, -0.3499993681907654 ], [ -0.040805041790008545, 2.3081910610198975, -0.49406740069389343 ], [ 0.21875430643558502, -0.18515971302986145, 0.28774160146713257 ], [ -0.11999905109405518, -0.12212339043617249, 0.3430623710155487 ], [ -0.002729010069742799, 2.2833352088928223, -0.25844743847846985 ], [ -0.18755897879600525, 1.477092981338501, -0.00414772005751729 ], [ -0.14215348660945892, -0.04496309161186218, 0.39687010645866394 ], [ 0.24797022342681885, 0.024341389536857605, 0.2547045350074768 ], [ 0.2688920795917511, -0.0755191221833229, -0.3759130835533142 ], [ 0.07964179664850235, 0.1969037652015686, -0.3188253939151764 ], [ 0.009781800210475922, -0.08377330750226974, -0.38999515771865845 ], [ -0.1174115389585495, -0.3507254719734192, -0.12338803708553314 ], [ -0.14509853720664978, 0.07786370068788528, -0.19457651674747467 ], [ -0.05348829925060272, -0.14833350479602814, -0.29953935742378235 ], [ -0.055858779698610306, -0.08442725241184235, -0.2193681001663208 ], [ 0.011580170132219791, -0.4344848394393921, -0.4710725247859955 ], [ -0.03373624011874199, 0.3562924265861511, 0.514230489730835 ], [ -0.07522810250520706, 0.23677733540534973, 0.13864456117153168 ], [ 0.31068217754364014, 0.08902917057275772, 0.37150999903678894 ], [ -0.13726258277893066, 0.1646852344274521, 0.13451753556728363 ], [ 0.16644729673862457, 0.2320340871810913, 0.372113436460495 ], [ 0.14443020522594452, 0.07468391954898834, 0.30282270908355713 ], [ -0.07190223038196564, 0.1840016394853592, 0.3959052562713623 ], [ 0.12565982341766357, -0.20748713612556458, 0.38086047768592834 ], [ 0.07767201960086823, -0.10604839026927948, -0.1788722574710846 ], [ -0.048079460859298706, -0.02641456015408039, -0.14958526194095612 ], [ -0.05637503042817116, -1.7516846656799316, 0.09645920246839523 ], [ 0.1330386847257614, -2.218268394470215, 0.44307228922843933 ], [ 0.0742134377360344, 0.004123370163142681, -0.5643029808998108 ], [ 0.0034122399520128965, -0.032358910888433456, -0.3686201572418213 ], [ -0.11215584725141525, -2.245173454284668, 0.3386884331703186 ], [ -0.20371559262275696, -2.130429267883301, 0.26705488562583923 ], [ 0.008828289806842804, 1.6856236457824707, -0.2271125167608261 ], [ 0.06171682849526405, 2.1850473880767822, -0.2578938901424408 ], [ -0.030471820384263992, -0.3486397862434387, 0.2561354339122772 ], [ -0.019319890066981316, 0.1482086032629013, 0.2166813164949417 ], [ -0.047169029712677, 2.143017292022705, -0.523210883140564 ], [ -0.08234875649213791, 2.1258578300476074, -0.3936479091644287 ], [ -0.2618822157382965, -0.0030063800513744354, 0.40740668773651123 ], [ 0.01914503052830696, 0.07873716205358505, 0.41399967670440674 ], [ -0.04566903039813042, -0.07067234069108963, -0.23149730265140533 ], [ 0.04194675013422966, 0.09144087880849838, -0.12443070113658905 ], [ 0.150621235370636, -0.12842467427253723, -0.3476947844028473 ], [ -0.054360851645469666, -0.03953633829951286, -0.2605798840522766 ], [ -0.1641136258840561, -0.12238305062055588, -0.3256535530090332 ], [ -0.07760713249444962, -0.07006754726171494, -0.6406331062316895 ], [ 0.01048143021762371, -0.08905281871557236, -0.4586871564388275 ], [ 0.16459456086158752, -0.3714842200279236, -0.2700232267379761 ], [ 0.12006974220275879, 0.10143320262432098, 0.14718925952911377 ], [ 0.16945408284664154, 0.37906235456466675, 0.3164525628089905 ], [ -0.009383849799633026, 0.24879281222820282, 0.2897532284259796 ], [ -0.10169246047735214, -0.07047651708126068, 0.4333202540874481 ], [ 0.03156210854649544, 0.305182546377182, 0.4977392256259918 ], [ -0.007146790158003569, 0.10814888775348663, 0.39805442094802856 ], [ 0.061019740998744965, 0.08110540360212326, 0.24634267389774323 ], [ 0.0421404093503952, 0.16176435351371765, 0.39625823497772217 ], [ -0.18598024547100067, -0.21112404763698578, -0.2046644240617752 ], [ -0.017542440444231033, 0.017876049503684044, -0.46734553575515747 ], [ 0.015094369649887085, -2.0570967197418213, 0.45001181960105896 ], [ -0.06802515685558319, -2.1232283115386963, 0.29115504026412964 ], [ -0.026958780363202095, 0.08800919353961945, -0.43150168657302856 ], [ 0.10060547292232513, 0.08274193108081818, -0.3963678479194641 ], [ -0.010306259617209435, -2.2408335208892822, 0.4270530343055725 ], [ 0.0011473499471321702, -1.498104214668274, 0.09534387290477753 ] ]
null
[ [ -6.898979187011719, 0.24087099730968475, 0.41170600056648254 ], [ 0.24087099730968475, 38.34722137451172, -12.81920337677002 ], [ 0.41170600056648254, -12.81920337677002, 6.716391086578369 ] ]
true
null
null
-158.390289
null
0.810313
2.360829
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:19:40
5788044514420724882594619611967576730396783511870047919848573980145791089790331480515193743606090101474691755137564795612293649201169852307346484059056333
PO_5788044514420724882594619
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_9_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1919897641120051977471622020834691797673557445394922556299449931515086898634578776565590781006930038537051402401124411492426944581251420268710740033415122
CO_1919897641120051977471622
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.513999938964844, 0, 0 ], [ 0, 5.756784915924072, 0 ], [ 0, -1.584436058998108, 5.281454086303711 ] ]
[ [ 2.9678521156311035, 1.2599339485168457, 0.3585129976272583 ], [ 4.00630521774292, -0.8303020000457764, 2.9510040283203125 ], [ 2.718039035797119, 4.024031162261963, 0.3982880115509033 ], [ 5.396489143371582, 0.05793000012636185, 0.8612480163574219 ], [ 1.4087300300598145, 1.000067949295044, 2.941956043243408 ], [ 5.508022785186768, 2.7281949520111084, 0.4680050015449524 ], [ 1.2479820251464844, 4.055857181549072, 2.7203240394592285 ], [ 4.316579818725586, 2.017026901245117, 3.0324440002441406 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8075268684268062509150125499822772405145021870604544786397075134743972231676137439958275440899173255559686404556828594287634861537066459619410323987116769
1
VASP
DFT-PBE
null
[ [ -0.5503284335136414, -0.13645067811012268, -0.10154104977846146 ], [ -0.38069024682044983, -0.19458170235157013, 0.6014207601547241 ], [ 0.20911839604377747, 0.3352818787097931, -0.5134551525115967 ], [ 0.42833390831947327, -0.6526107788085938, -0.9426572322845459 ], [ 0.6104335188865662, 0.5563556551933289, 0.5021776556968689 ], [ 0.11849319189786911, 0.5864849090576172, -0.2795744836330414 ], [ -0.08442340791225433, -0.6997087597846985, 0.5500788688659668 ], [ -0.35059574246406555, 0.20597204566001892, 0.1830081045627594 ] ]
null
[ [ -5.538931846618652, 0.25218600034713745, -0.9169710278511047 ], [ 0.25218600034713745, -2.7972829341888428, -0.38681501150131226 ], [ -0.9169710278511047, -0.38681501150131226, -5.980848789215088 ] ]
true
null
null
-20.066233
null
0.769091
1.223917
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:34:17
6007582819775222619624765046023966096796939078977765459105560415715555605168424567163675902305922676134900487161151809463206185978668446918198484263086438
PO_6007582819775222619624765
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_9_1260_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1590802982678318847501845690916036235001669815746015538696014794373488740366733303886431454474482957529698907543239904004827190030951992842420477003691670
CO_1590802982678318847501845
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 2.9111320972442627, -5.0422282218933105, 0 ], [ 2.9111320972442627, 5.0422282218933105, 0 ], [ -5.678225040435791, 0, 18.927417755126953 ] ]
[ [ 0.0191430002450943, 0.06756900250911713, 4.68267297744751 ], [ 0.10047099739313126, -0.04450700059533119, 14.19655704498291 ], [ 1.371425986289978, 2.641261100769043, 4.790048122406006 ], [ -1.4506659507751465, -2.4587910175323486, 14.240354537963867 ], [ 1.48534095287323, -2.565687894821167, 4.704395771026611 ], [ -1.376492977142334, 2.588541030883789, 14.156271934509277 ], [ 2.945338010787964, 0.05544399842619896, 4.7347612380981445 ], [ -3.0036330223083496, -0.043954998254776, 14.235355377197266 ], [ 0.06724999845027924, -0.02862199954688549, 18.912612915039062 ], [ -0.0536700002849102, -0.19600099325180054, 9.466733932495117 ], [ 1.4423259496688843, 2.4780468940734863, 0.04164599999785423 ], [ -1.374884009361267, -2.46518611907959, 9.45454216003418 ], [ -1.265650987625122, 2.4567739963531494, 18.888668060302734 ], [ -1.3769489526748657, 2.4931399822235107, 9.455240249633789 ], [ -2.7008330821990967, -0.05275199934840202, 18.921579360961914 ], [ 2.848270893096924, 0.14527499675750732, 9.547473907470703 ], [ 1.465775966644287, -0.8987110257148743, 6.911983966827393 ], [ -4.376172065734863, -0.9648879766464233, 16.65870475769043 ], [ -0.1191210001707077, -3.428652048110962, 7.118730068206787 ], [ -2.8120620250701904, 1.5567539930343628, 16.64198112487793 ], [ -0.1098100021481514, 1.6280100345611572, 7.127723217010498 ], [ -2.932774066925049, -3.2990479469299316, 16.549209594726562 ], [ -1.4540510177612305, -0.9242740273475647, 7.0952229499816895 ], [ -1.4963690042495728, -0.7654359936714172, 16.485300064086914 ], [ 1.312006950378418, 0.9452239871025085, 2.309688091278076 ], [ 1.4915599822998047, 0.919284999370575, 11.728111267089844 ], [ 2.9620978832244873, 3.3902339935302734, 2.402132034301758 ], [ 0.03355399891734123, -1.6448830366134644, 11.822863578796387 ], [ 2.935228109359741, -1.6493480205535889, 2.4045250415802 ], [ -0.02245499938726425, 3.399696111679077, 11.85989761352539 ], [ 4.37173318862915, 0.8253870010375977, 2.40107798576355 ], [ -1.4049559831619263, 0.8823300004005432, 11.820038795471191 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9134813239200091293461968588874992844027639495767835199975162944111574081569128677874121733599272475270448460187170382727231055000329937208763578568449172
1
VASP
DFT-PBE
null
[ [ 0.14848355948925018, -0.2663062810897827, 0.2401970624923706 ], [ -0.5894433856010437, 0.4689214825630188, -0.02355830930173397 ], [ 0.534471333026886, -0.5003399848937988, -0.26306620240211487 ], [ 0.3423868715763092, -0.3745582699775696, -0.19374887645244598 ], [ -0.40727826952934265, 0.2699960768222809, 0.02688639983534813 ], [ -0.49098631739616394, -0.8402144312858582, 0.2554395794868469 ], [ -0.33422935009002686, 0.15390604734420776, -0.19865822792053223 ], [ 0.6562588810920715, 0.7367845177650452, -0.25500595569610596 ], [ 0.4168349802494049, -0.15788401663303375, -0.006247410085052252 ], [ 0.49334004521369934, 1.178881049156189, -0.28918761014938354 ], [ 0.21635091304779053, 0.11087369918823242, -0.40139076113700867 ], [ -0.9090613722801208, -0.4241754114627838, 0.041250988841056824 ], [ -0.34798747301101685, 0.2522301971912384, 0.741178572177887 ], [ 0.12056802958250046, 0.15167224407196045, -0.051802560687065125 ], [ -0.6363489031791687, 0.008713229559361935, 0.3839462697505951 ], [ 0.3397171199321747, -0.8537350296974182, -0.6463732123374939 ], [ -0.20858581364154816, 0.04208808019757271, 0.7826893329620361 ], [ -0.2424069344997406, 0.6614920496940613, -0.3479156494140625 ], [ 0.3342135548591614, 0.057568710297346115, -0.15915121138095856 ], [ -0.8301458358764648, 0.6792470216751099, -0.4095480740070343 ], [ 0.23818427324295044, -0.18724964559078217, 0.009813140146434307 ], [ 0.7854310274124146, -0.5612226128578186, -0.18330134451389313 ], [ -0.18591372668743134, 0.41675254702568054, 0.1566198617219925 ], [ 0.6602059602737427, -0.7192407250404358, 0.2592615783214569 ], [ 0.8328072428703308, -0.4111141562461853, 0.2856987714767456 ], [ -0.32559701800346375, -0.00642779003828764, 0.7574742436408997 ], [ -0.10173962265253067, -0.19794385135173798, -0.18007688224315643 ], [ -0.08682885766029358, -0.09305138885974884, 0.23957444727420807 ], [ -0.2728690803050995, 0.2919142544269562, -0.2110632359981537 ], [ 0.3548230230808258, 0.12730707228183746, -0.307224303483963 ], [ -0.4452279806137085, 0.1543504297733307, -0.3316143751144409 ], [ -0.05942630022764206, -0.16981469094753265, 0.2787228524684906 ] ]
null
[ [ 12.435491561889648, -0.8036969900131226, -1.069221019744873 ], [ -0.8036969900131226, 9.51845645904541, 0.21547000110149384 ], [ -1.069221019744873, 0.21547000110149384, 14.804862976074219 ] ]
true
null
null
-85.749908
null
0.676464
1.310257
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:20:35
10922136362295830965699516382746787142757592956891548072222102342030255837360119713681002184311233641303534934242487077279067927755544118342166216571568373
PO_1092213636229583096569951
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_elastic_B222_dist03_11_10" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10128999165696877632258711619467265701704366699975160619876975379702430099449316999490881784637391855463546417945694238685770564484981371465807175190098713
CO_1012899916569687763225871
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 2.4963290691375732, 0 ], [ 0, 8.321096420288086, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.19407899677753448, 2.139756917953491, 2.0709569454193115 ], [ 0.20687800645828247, 2.1155009269714355, 6.240232944488525 ], [ 0.18445900082588196, 6.309834003448486, 2.0910398960113525 ], [ 0.1887120008468628, 6.297814846038818, 6.249016761779785 ], [ 4.152543067932129, 2.0710840225219727, 2.076582908630371 ], [ 4.163335800170898, 2.093738079071045, 6.233081817626953 ], [ 4.153909206390381, 6.247294902801514, 2.0799660682678223 ], [ 4.133275032043457, 6.230241775512695, 6.250070095062256 ], [ 0.17639100551605225, 8.363985061645508, 8.31696605682373 ], [ 0.18755799531936646, 8.329148292541504, 4.163198947906494 ], [ 0.19099299609661102, 4.199889183044434, 0.008968999609351158 ], [ 0.19827300310134888, 4.212915897369385, 4.159984111785889 ], [ 4.156304836273193, 8.306732177734375, 8.311549186706543 ], [ 4.158130168914795, 8.314915657043457, 4.159636974334717 ], [ 4.16152286529541, 4.151086807250977, 8.318907737731934 ], [ 4.139437198638916, 4.183838844299316, 4.174877166748047 ], [ 2.096280097961426, 2.0728039741516113, 8.290166854858398 ], [ 2.0914320945739746, 2.0603229999542236, 4.174347877502441 ], [ 2.072756052017212, 6.2327680587768555, 0.005350000225007534 ], [ 2.1098060607910156, 6.223313808441162, 4.1735520362854 ], [ 6.033790111541748, 2.0274930000305176, 0.004604000132530928 ], [ 6.033620834350586, 2.050847053527832, 4.159573078155518 ], [ 6.0495381355285645, 6.17903995513916, 8.31917953491211 ], [ 6.050096035003662, 6.213328838348389, 4.148575782775879 ], [ 2.067473888397217, 8.340020179748535, 2.070317029953003 ], [ 2.1000630855560303, 8.331785202026367, 6.223143100738525 ], [ 2.1009140014648438, 4.166317939758301, 2.0858869552612305 ], [ 2.0958359241485596, 4.166747093200684, 6.24034309387207 ], [ 6.047095775604248, 8.274972915649414, 2.086106061935425 ], [ 6.045632839202881, 8.279145240783691, 6.246614933013916 ], [ 6.05244779586792, 4.110281944274902, 2.0896189212799072 ], [ 6.060567855834961, 4.1249542236328125, 6.2362141609191895 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6940839362122244255471814563572436433319567841382084846631284157483520629393755237797601090474985536433681493080829154216911081256357110902655768398237888
1
VASP
DFT-PBE
null
[ [ 0.6874918341636658, 0.2891729772090912, 0.02871903032064438 ], [ 0.6038014888763428, 0.33693769574165344, -0.029172100126743317 ], [ 0.715004563331604, 0.20214638113975525, -0.008124910295009613 ], [ 0.6883786916732788, 0.25467994809150696, -0.01581761986017227 ], [ -0.566326916217804, -0.051142409443855286, 0.026507090777158737 ], [ -0.525142252445221, -0.13189925253391266, 0.020439550280570984 ], [ -0.536679744720459, -0.11392925679683685, -0.04672250896692276 ], [ -0.35793444514274597, -0.018250109627842903, -0.0013645399594679475 ], [ 0.7173636555671692, 0.3326433598995209, -0.036643821746110916 ], [ 0.6988667845726013, 0.37922900915145874, -0.0034873399417847395 ], [ 0.6848164796829224, 0.30662673711776733, -0.016361569985747337 ], [ 0.6577205061912537, 0.24989326298236847, 0.01247313991189003 ], [ -0.5551931858062744, -0.08675110340118408, 0.049810610711574554 ], [ -0.5364049077033997, -0.06583867967128754, 0.00009534000128041953 ], [ -0.5487095713615417, -0.06281740963459015, 0.03731144964694977 ], [ -0.40220266580581665, -0.1942553073167801, -0.08666569739580154 ], [ 0.4944134056568146, 0.11192557960748672, 0.14721311628818512 ], [ 0.4589593708515167, 0.1721172034740448, -0.11904934793710709 ], [ 0.5510017275810242, 0.1472872942686081, 0.016003159806132317 ], [ 0.3906303346157074, 0.21164436638355255, -0.08331076800823212 ], [ -0.6039114594459534, -0.2861534357070923, -0.007406780030578375 ], [ -0.6469391584396362, -0.288282573223114, -0.014266819693148136 ], [ -0.6544058918952942, -0.2585240602493286, 0.004290380049496889 ], [ -0.6546147465705872, -0.3482306897640228, 0.0705823227763176 ], [ 0.6046236157417297, 0.03856433182954788, 0.025590280070900917 ], [ 0.4699608385562897, -0.006922590080648661, 0.09969861060380936 ], [ 0.45710453391075134, 0.05567970126867294, -0.03295430168509483 ], [ 0.3986361622810364, 0.051810018718242645, 0.04452706128358841 ], [ -0.6459524631500244, -0.30081674456596375, -0.05160669982433319 ], [ -0.6642122268676758, -0.34656280279159546, -0.034105800092220306 ], [ -0.6982823014259338, -0.2926296889781952, 0.013826260343194008 ], [ -0.6837718486785889, -0.2851746678352356, -0.010017660446465015 ] ]
null
[ [ 39.57893753051758, 9.128376960754395, 0.0797400027513504 ], [ 9.128376960754395, 6.266523838043213, -0.011026999913156033 ], [ 0.0797400027513504, -0.011026999913156033, 5.3933210372924805 ] ]
true
null
null
-82.274261
null
0.62142
0.795136
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:58:07
6500562173919619540469949670936981552785979579887582207492972777280029051185878501908313547266963313426820642254036660455637186170257582482863248066846340
PO_6500562173919619540469949
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_6_10" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2780391469209456052924759155003611985617299283063489327485090615445765443872755184302402681601450892610249573683541859019313546340141762913265303361402178
CO_2780391469209456052924759
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 7.1682000160217285, 0, 0 ], [ 0, 5.513999938964844, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.38092800974845886, 4.588025093078613, 1.0626050233840942 ], [ 0.1253730058670044, 5.213626861572266, 3.863863945007324 ], [ 0.5436170101165771, 2.4075560569763184, 4.752164840698242 ], [ 6.6470489501953125, 1.753965973854065, 1.905661940574646 ], [ 2.521419048309326, 0.08107999712228775, 5.083041191101074 ], [ 2.3796160221099854, 1.2065989971160889, 2.258155107498169 ], [ 3.173301935195923, 2.973557949066162, 0.237296000123024 ], [ 2.4249041080474854, 3.831587076187134, 2.893217086791992 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5335458722877687124803676079091230727294777317296574649668436801343078668724067442622112918743180439240871370822522293083381073189525468935715043704684091
1
VASP
DFT-PBE
null
[ [ -0.0849524587392807, -0.0674261823296547, 0.2800021171569824 ], [ -0.3396264314651489, -0.00423012999817729, -0.35119688510894775 ], [ 0.12056689709424973, -0.13218167424201965, -0.1876542568206787 ], [ 0.3311191201210022, 0.17634934186935425, -0.011524369940161705 ], [ 0.36695122718811035, 0.6302005052566528, 0.18717597424983978 ], [ -0.3548942804336548, -0.5964393019676208, 0.1403200924396515 ], [ -0.11067953705787659, -0.166263148188591, -0.12371724098920822 ], [ 0.07159680128097534, 0.15923450887203217, 0.06615961343050003 ] ]
null
[ [ -3.4645841121673584, -0.04158899933099747, 0.361721009016037 ], [ -0.04158899933099747, -4.212490081787109, 0.4537769854068756 ], [ 0.361721009016037, 0.4537769854068756, -4.645647048950195 ] ]
true
null
null
-18.403019
null
0.413259
0.752888
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:33:18
11908680194920503582516768385309824035855298860503658048344015202135656650626736339564781165679846710638192301263837726688477643224938655326422002012678932
PO_1190868019492050358251676
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_0_315_3" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
9137493906950846276008428807924670413353869269466678037994808229993206091673003459023456099882723585539079960091023260179020688559472523118156014338657670
CO_9137493906950846276008428
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 5.824767112731934, 0 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.0005239999736659229, 2.133668899536133, 2.0782110691070557 ], [ 0.004213999956846237, 2.128967046737671, 6.240869998931885 ], [ 8.317450523376465, 0.38344600796699524, 2.082582950592041 ], [ 8.320751190185547, 0.3811340034008026, 6.24247407913208 ], [ 4.1621198654174805, 2.1291608810424805, 2.079227924346924 ], [ 4.164053916931152, 2.134000062942505, 6.239112854003906 ], [ 4.1619720458984375, 0.380156010389328, 2.080580949783325 ], [ 4.156649112701416, 0.3764689862728119, 6.242508888244629 ], [ 8.318120002746582, 0.03650600090622902, 8.320666313171387 ], [ 8.31872844696045, 0.029759999364614487, 4.161149978637695 ], [ 8.320588111877441, 4.108327865600586, 0.0018970000091940165 ], [ 0.003984000068157911, 4.111752986907959, 4.160171985626221 ], [ 4.16257381439209, 0.03478100150823593, 8.31892204284668 ], [ 4.163097858428955, 0.03654000163078308, 4.16038179397583 ], [ 4.163846015930176, 4.108001232147217, 8.320322036743164 ], [ 4.158010959625244, 4.115665912628174, 4.164302825927734 ], [ 2.0809409618377686, 2.128783941268921, 8.313502311706543 ], [ 2.080049991607666, 2.125802993774414, 4.164336204528809 ], [ 2.0758309364318848, 0.37619200348854065, 0.0008549999911338091 ], [ 2.0844039916992188, 0.3735499978065491, 4.1636199951171875 ], [ 6.236664772033691, 2.12921404838562, 0.0009270000155083835 ], [ 6.2388691902160645, 2.133837938308716, 4.160494804382324 ], [ 6.241116046905518, 0.3753319978713989, 8.320892333984375 ], [ 6.23854398727417, 0.38225099444389343, 4.1578369140625 ], [ 2.074286937713623, 0.04146900027990341, 2.0781219005584717 ], [ 2.0816450119018555, 0.040081001818180084, 6.236735820770264 ], [ 2.082240104675293, 4.111343860626221, 2.081805944442749 ], [ 2.081573963165283, 4.111331939697266, 6.240362167358398 ], [ 6.241941928863525, 0.03797600045800209, 2.0817720890045166 ], [ 6.239534854888916, 0.0386740006506443, 6.242095947265625 ], [ 6.2415771484375, 4.109261989593506, 2.0818839073181152 ], [ 6.242726802825928, 4.111574172973633, 6.2400078773498535 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2475861858490996077808413406333705296680052278523822462817331987250429829285192230775766230077037911739156238178221679347749894276236256140791835963081582
1
VASP
DFT-PBE
null
[ [ 0.08780595660209656, 34.45844268798828, -0.06753122061491013 ], [ 0.054967910051345825, 34.67576599121094, -0.041329339146614075 ], [ 0.004044389817863703, -25.293956756591797, -0.01938997022807598 ], [ -0.05343504995107651, -25.576147079467773, -0.12851086258888245 ], [ -0.02503138966858387, 34.581539154052734, -0.017100999131798744 ], [ 0.1367957592010498, 33.89942169189453, -0.06295473128557205 ], [ -0.31883499026298523, -25.581523895263672, -0.12554478645324707 ], [ 0.1533730924129486, -24.862579345703125, -0.10483718663454056 ], [ 0.03356831148266792, 25.169919967651367, 0.16017960011959076 ], [ 0.06270817667245865, 25.913328170776367, 0.11586295068264008 ], [ 0.0529225617647171, -34.26163101196289, 0.034751761704683304 ], [ 0.10970646142959595, -35.05625915527344, -0.013123000040650368 ], [ -0.3574029803276062, 25.338573455810547, 0.2500518560409546 ], [ 0.0673104077577591, 25.746376037597656, -0.02463619038462639 ], [ -0.0011168200289830565, -34.35724639892578, 0.04534674063324928 ], [ -0.08567997068166733, -34.88195037841797, 0.04549013078212738 ], [ 0.11226782947778702, 34.31138610839844, -0.12749157845973969 ], [ -0.08039958029985428, 34.353153228759766, -0.0191133301705122 ], [ 0.23737536370754242, -25.370054244995117, -0.13742515444755554 ], [ -0.2561827003955841, -25.35761070251465, -0.517005205154419 ], [ -0.06224501132965088, 34.21236038208008, 0.011407819576561451 ], [ 0.02763690985739231, 34.3648567199707, 0.061316631734371185 ], [ 0.009670340456068516, -25.17082977294922, 0.1237083300948143 ], [ 0.2331802099943161, -25.205974578857422, 0.2739264965057373 ], [ 0.18523964285850525, 25.211015701293945, 0.21079058945178986 ], [ -0.3078436553478241, 25.20705223083496, 0.4188896715641022 ], [ 0.15885165333747864, -34.13984298706055, 0.054571811109781265 ], [ -0.018799850717186928, -34.25091552734375, 0.08961004763841629 ], [ -0.13154147565364838, 25.11489486694336, -0.19432781636714935 ], [ -0.09132794290781021, 25.391185760498047, -0.2521621286869049 ], [ -0.015681320801377296, -34.229244232177734, -0.00009439000132260844 ], [ 0.0771549716591835, -34.365333557128906, -0.04328155890107155 ] ]
null
[ [ 432.6731872558594, -0.00929300021380186, -0.0032450000289827585 ], [ -0.00929300021380186, 1022.3362426757812, -1.2705190181732178 ], [ -0.0032450000289827585, -1.2705190181732178, 432.6581726074219 ] ]
true
null
null
150.565887
null
29.87316
35.056433
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:38:03
2742922249206725803500525350373119554093627003987269634978134137659435734501286902730427740571195251293901910663513351168521625759031834436118017136880474
PO_2742922249206725803500525
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_3_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
13304286524199809392726268657927958924878794785562762518910311030472163958821514959253533012054882553063418659783130618405519530205726186032266849820320513
CO_1330428652419980939272626
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 2.4963290691375732 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.002010999945923686, 2.0921928882598877, 2.0714850425720215 ], [ 0.018224000930786133, 2.0709691047668457, 6.241167068481445 ], [ 8.30518913269043, 6.252096176147461, 2.088289976119995 ], [ 8.31977367401123, 6.2426981925964355, 6.24630880355835 ], [ 4.167494773864746, 2.072093963623047, 2.075774908065796 ], [ 4.175417900085449, 2.095331907272339, 6.233554840087891 ], [ 4.1677069664001465, 6.238635063171387, 2.079893112182617 ], [ 4.143058776855469, 6.220448970794678, 6.246442794799805 ], [ 8.308019638061523, 0.006153999827802181, 8.320850372314453 ], [ 8.310617446899414, 8.295581817626953, 6.6612958908081055 ], [ 8.318697929382324, 4.153173923492432, 8.329264640808105 ], [ 0.017051000148057938, 4.1705708503723145, 4.1589460372924805 ], [ 4.170494079589844, 8.319128036499023, 10.809252738952637 ], [ 4.1714630126953125, 0.004346999805420637, 4.161983013153076 ], [ 4.1749701499938965, 4.1520538330078125, 8.317564010620117 ], [ 4.1497368812561035, 4.1871538162231445, 4.176797866821289 ], [ 2.0828189849853516, 2.071254014968872, 8.28834056854248 ], [ 2.0795750617980957, 2.058105945587158, 4.177167892456055 ], [ 2.0601398944854736, 6.220905780792236, 8.323189735412598 ], [ 2.099112033843994, 6.2093892097473145, 4.173544883728027 ], [ 6.222873210906982, 2.07344388961792, 8.325098037719727 ], [ 6.2322001457214355, 2.093224048614502, 4.160107135772705 ], [ 6.242030143737793, 6.216532230377197, 8.317778587341309 ], [ 6.230155944824219, 6.24673318862915, 4.145784854888916 ], [ 2.053560972213745, 0.02731500007212162, 2.072240114212036 ], [ 2.087222099304199, 0.021391000598669052, 6.2237229347229 ], [ 2.088347911834717, 4.166009902954102, 2.086777925491333 ], [ 2.0860230922698975, 4.16630220413208, 6.238508224487305 ], [ 6.246089935302734, 0.012613999657332897, 2.0895040035247803 ], [ 6.235467910766602, 0.014604000374674797, 6.249197006225586 ], [ 6.244172096252441, 4.157173156738281, 2.0873279571533203 ], [ 6.248918056488037, 4.167717933654785, 6.2374138832092285 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11040685064360795944155693195880363805838701113266125386517938414092407125047907185992417315109528465911595623505804406827896601088122825231704822820486358
1
VASP
DFT-PBE
null
[ [ 0.0035431799478828907, 0.0914282277226448, 0.05657748132944107 ], [ -0.12397602200508118, 0.16458721458911896, -0.02725962921977043 ], [ 0.04690447822213173, -9.31610107421875, -1.987896203994751 ], [ 0.04182371869683266, -10.10965633392334, -2.2354893684387207 ], [ -0.0832052081823349, 0.15125420689582825, 0.03710097074508667 ], [ -0.030722109600901604, 0.0825183317065239, 0.0012192500289529562 ], [ -0.04928518831729889, -9.089274406433105, -1.9855213165283203 ], [ -0.04746241867542267, -8.103459358215332, -1.7010165452957153 ], [ 0.041182149201631546, 9.285516738891602, 1.9656565189361572 ], [ -0.05566729977726936, 10.164266586303711, 2.1903185844421387 ], [ 0.00835638027638197, -0.11916328221559525, -0.025639809668064117 ], [ -0.06434062868356705, -0.15476538240909576, 0.013339649885892868 ], [ -0.048921890556812286, 9.079460144042969, 1.9669138193130493 ], [ 0.09784906357526779, 8.168591499328613, 1.7245457172393799 ], [ -0.07212329655885696, -0.08817820996046066, 0.0451437309384346 ], [ 0.06983722746372223, -0.2632872760295868, -0.09469112753868103 ], [ 0.030366389080882072, 0.1617787629365921, 0.12414134293794632 ], [ 0.013135519810020924, 0.20969587564468384, -0.10779985785484314 ], [ -0.052701711654663086, -7.723743438720703, -1.5583380460739136 ], [ 0.08402831852436066, -7.065731525421143, -1.5283035039901733 ], [ 0.09363015741109848, 0.15739202499389648, -0.02514686994254589 ], [ 0.07668554782867432, 0.10334809869527817, 0.010123670101165771 ], [ 0.01659012958407402, -7.563484191894531, -1.6814907789230347 ], [ -0.0408269502222538, -8.599695205688477, -1.8998770713806152 ], [ -0.08890914916992188, 7.162679672241211, 1.47330904006958 ], [ 0.11989705264568329, 7.648771286010742, 1.6485381126403809 ], [ -0.003417219966650009, -0.17760400474071503, -0.04266025125980377 ], [ -0.060514651238918304, -0.17837688326835632, 0.0501784011721611 ], [ 0.06881696730852127, 8.57767391204834, 1.963679552078247 ], [ -0.003233829978853464, 7.595209121704102, 1.6438400745391846 ], [ -0.02062574028968811, -0.1152716800570488, 0.008173549547791481 ], [ 0.033757299184799194, -0.13922537863254547, -0.018829159438610077 ] ]
null
[ [ -6.073915958404541, 0.19224999845027924, 0.038770001381635666 ], [ 0.19224999845027924, 141.218994140625, 28.95207977294922 ], [ 0.038770001381635666, 28.95207977294922, -0.9255139827728271 ] ]
true
null
null
-70.59893
null
4.407604
10.397736
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:33:30
13210079901366092701675821270687445282709226025133765668137223209164470892094832567858915274119886407068738262821496188056773578027976031763993111366592491
PO_1321007990136609270167582
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_8_16" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
10054309197040040597960265581788981018767816935974283948228851474946625138239201519681641889252104318806331677190332159458845428339373223605983875377360222
CO_1005430919704004059796026
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 2.4963290691375732 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0.002366000087931752, 2.098984956741333, 2.072114944458008 ], [ 0.017962999641895294, 2.0763540267944336, 6.241083145141602 ], [ 8.304146766662598, 6.106480121612549, 2.056025981903076 ], [ 8.32009220123291, 6.088271141052246, 6.210853099822998 ], [ 4.1664299964904785, 2.0771970748901367, 2.076508045196533 ], [ 4.176813125610352, 2.10219407081604, 6.232978820800781 ], [ 4.167832851409912, 6.093804836273193, 2.045898914337158 ], [ 4.140742778778076, 6.08439302444458, 6.21785306930542 ], [ 8.306833267211914, 0.1534470021724701, 8.353671073913574 ], [ 8.308216094970703, 0.12706899642944336, 4.200832843780518 ], [ 8.318497657775879, 4.146446228027344, 8.329460144042969 ], [ 0.01798900030553341, 4.165548801422119, 4.158425807952881 ], [ 4.170676231384277, 0.14196600019931793, 8.345171928405762 ], [ 4.174166202545166, 0.139847993850708, 4.19235897064209 ], [ 4.17526912689209, 4.146000862121582, 8.317604064941406 ], [ 4.1498918533325195, 4.181718826293945, 4.176382064819336 ], [ 2.0838921070098877, 2.0765819549560547, 8.287034034729004 ], [ 2.079827070236206, 2.0626308917999268, 4.177403926849365 ], [ 2.057039976119995, 6.088153839111328, 8.29534912109375 ], [ 2.102147102355957, 6.083889007568359, 4.146565914154053 ], [ 6.222443103790283, 2.0791430473327637, 8.325590133666992 ], [ 6.2327141761779785, 2.1003239154815674, 4.160867214202881 ], [ 6.242447853088379, 6.085587978363037, 8.287269592285156 ], [ 6.228470802307129, 6.108244895935059, 4.1117987632751465 ], [ 2.0491878986358643, 0.15478500723838806, 2.098630905151367 ], [ 2.090147018432617, 0.15231800079345703, 6.2513909339904785 ], [ 2.0892980098724365, 4.159925937652588, 2.0863029956817627 ], [ 2.0854508876800537, 4.159963130950928, 6.238875865936279 ], [ 6.247910976409912, 0.15320000052452087, 2.1241180896759033 ], [ 6.2349348068237305, 0.1449809968471527, 6.2796101570129395 ], [ 6.244160175323486, 4.151059150695801, 2.087955951690674 ], [ 6.250635147094727, 4.1626410484313965, 6.23593282699585 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4552879874649498497468266178152529924361006587162520634448347437740351255506033028988440615352095748003261661520705795226393270730323457833299267131535724
1
VASP
DFT-PBE
null
[ [ 0.0029748999513685703, 0.3552471697330475, 0.12868362665176392 ], [ -0.1353909969329834, 0.4319102168083191, 0.032331861555576324 ], [ 0.06955738365650177, -1.8766754865646362, -0.543170690536499 ], [ 0.01123374979943037, -1.8745737075805664, -0.5747628211975098 ], [ -0.10442979633808136, 0.4017740786075592, 0.1014765128493309 ], [ -0.040798019617795944, 0.3224429190158844, 0.053970079869031906 ], [ -0.035254571586847305, -1.8245012760162354, -0.5813716650009155 ], [ 0.06335818767547607, -1.6639169454574585, -0.4381074607372284 ], [ 0.026936110109090805, 1.8258377313613892, 0.5110435485839844 ], [ -0.024951519444584846, 1.9681320190429688, 0.5285946726799011 ], [ 0.0031879900489002466, -0.37857359647750854, -0.07571802288293839 ], [ -0.07210399210453033, -0.419615775346756, -0.05690898001194 ], [ -0.0643448680639267, 1.8081343173980713, 0.5571367740631104 ], [ 0.009230339899659157, 1.7603492736816406, 0.48399797081947327 ], [ -0.09079229086637497, -0.3327871263027191, -0.011116700246930122 ], [ 0.0839921087026596, -0.5633286237716675, -0.1664561778306961 ], [ 0.03064858913421631, 0.4236558973789215, 0.2002161145210266 ], [ 0.021602559834718704, 0.47433948516845703, -0.07892958074808121 ], [ 0.03467968851327896, -1.7043811082839966, -0.4563642144203186 ], [ -0.051617611199617386, -1.5055515766143799, -0.5428381562232971 ], [ 0.10167281329631805, 0.4350655674934387, 0.028597600758075714 ], [ 0.0777374804019928, 0.3556590974330902, 0.07865525782108307 ], [ 0.007310329936444759, -1.632691502571106, -0.5046412944793701 ], [ 0.024101590737700462, -1.787931203842163, -0.4770257771015167 ], [ 0.042194951325654984, 1.6370360851287842, 0.4794032871723175 ], [ 0.0584571398794651, 1.596238613128662, 0.5466640591621399 ], [ -0.020488670095801353, -0.4261130094528198, -0.09154786169528961 ], [ -0.06162897124886513, -0.45553356409072876, -0.00062468001851812 ], [ 0.02980603091418743, 1.7534620761871338, 0.5418619513511658 ], [ 0.023927079513669014, 1.6767215728759766, 0.46860870718955994 ], [ -0.025005249306559563, -0.38189974427223206, -0.061302609741687775 ], [ 0.004220790229737759, -0.4003909230232239, -0.07856906205415726 ] ]
null
[ [ 1.7373030185699463, 0.13677799701690674, 0.010991999879479408 ], [ 0.13677799701690674, 51.82086181640625, 11.128965377807617 ], [ 0.010991999879479408, 11.128965377807617, 3.2502760887145996 ] ]
true
null
null
-81.267868
null
1.122121
2.038033
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:20:04
8074194371166818483881491090223518731465309972068836976144112279261570805075403011265106827746547970858033331124081584775853354051556996935916879158438163
PO_8074194371166818483881491
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_8_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3376549407795207425325387077682938444734879128641040884178376405441961739896455263492712183182389473007506328631180290479122408011142204155115653886307688
CO_3376549407795207425325387
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, -2.4963290691375732 ], [ 0, 0, 8.321096420288086 ] ]
[ [ 0, 2.0802741050720215, 2.0802741050720215 ], [ 0, 2.0802741050720215, 6.240821838378906 ], [ 0, 6.240821838378906, 2.0802741050720215 ], [ 0, 6.240821838378906, 6.240821838378906 ], [ 4.160548210144043, 2.0802741050720215, 2.0802741050720215 ], [ 4.160548210144043, 2.0802741050720215, 6.240821838378906 ], [ 4.160548210144043, 6.240821838378906, 2.0802741050720215 ], [ 4.160548210144043, 6.240821838378906, 6.240821838378906 ], [ 0, 0, 0 ], [ 0, 0, 4.160548210144043 ], [ 0, 4.160548210144043, 0 ], [ 0, 4.160548210144043, 4.160548210144043 ], [ 4.160548210144043, 0, 0 ], [ 4.160548210144043, 0, 4.160548210144043 ], [ 4.160548210144043, 4.160548210144043, 0 ], [ 4.160548210144043, 4.160548210144043, 4.160548210144043 ], [ 2.0802741050720215, 2.0802741050720215, 0 ], [ 2.0802741050720215, 2.0802741050720215, 4.160548210144043 ], [ 2.0802741050720215, 6.240821838378906, 0 ], [ 2.0802741050720215, 6.240821838378906, 4.160548210144043 ], [ 6.240821838378906, 2.0802741050720215, 0 ], [ 6.240821838378906, 2.0802741050720215, 4.160548210144043 ], [ 6.240821838378906, 6.240821838378906, 0 ], [ 6.240821838378906, 6.240821838378906, 4.160548210144043 ], [ 2.0802741050720215, 0, 2.0802741050720215 ], [ 2.0802741050720215, 0, 6.240821838378906 ], [ 2.0802741050720215, 4.160548210144043, 2.0802741050720215 ], [ 2.0802741050720215, 4.160548210144043, 6.240821838378906 ], [ 6.240821838378906, 0, 2.0802741050720215 ], [ 6.240821838378906, 0, 6.240821838378906 ], [ 6.240821838378906, 4.160548210144043, 2.0802741050720215 ], [ 6.240821838378906, 4.160548210144043, 6.240821838378906 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11019659903208071635781465943392755180706128716342718259063923046838657308847771455881606666979395747721969944574791845686798393290047280586211499502301990
1
VASP
DFT-PBE
null
[ [ -9.99999993922529e-9, 0.10932169109582901, 0.0014472700422629714 ], [ -9.99999993922529e-9, 0.10932168364524841, 0.0014472600305452943 ], [ -9.99999993922529e-9, -9.050222396850586, 1.9631620645523071 ], [ 1.999999987845058e-8, -9.050222396850586, 1.9631620645523071 ], [ -9.99999993922529e-9, 0.10932169109582901, 0.0014472700422629714 ], [ 0, 0.10932168364524841, 0.0014472500188276172 ], [ 1.999999987845058e-8, -9.050222396850586, 1.9631621837615967 ], [ 1.999999987845058e-8, -9.050222396850586, 1.9631620645523071 ], [ -3.999999975690116e-8, 9.049941062927246, -1.9632335901260376 ], [ -2.999999892949745e-8, 9.049941062927246, -1.9632335901260376 ], [ -9.99999993922529e-9, -0.10973110795021057, -0.0016446600202471018 ], [ 2.999999892949745e-8, -0.10973110049962997, -0.001644670031964779 ], [ 0, 9.049941062927246, -1.9632335901260376 ], [ -9.99999993922529e-9, 9.049941062927246, -1.9632335901260376 ], [ -9.99999993922529e-9, -0.10973112285137177, -0.0016446600202471018 ], [ -9.99999993922529e-9, -0.10973109304904938, -0.0016446500085294247 ], [ -9.99999993922529e-9, 0.10932168364524841, 0.0014472500188276172 ], [ -9.99999993922529e-9, 0.1093216985464096, 0.0014472899492830038 ], [ 2.999999892949745e-8, -9.050222396850586, 1.9631620645523071 ], [ 0, -9.050222396850586, 1.9631620645523071 ], [ 9.99999993922529e-9, 0.10932169109582901, 0.0014472600305452943 ], [ 9.99999993922529e-9, 0.1093216985464096, 0.0014472800539806485 ], [ 1.999999987845058e-8, -9.050222396850586, 1.9631620645523071 ], [ -9.99999993922529e-9, -9.050222396850586, 1.9631620645523071 ], [ -2.999999892949745e-8, 9.049941062927246, -1.9632335901260376 ], [ -1.999999987845058e-8, 9.049941062927246, -1.9632335901260376 ], [ 0, -0.10973110049962997, -0.0016446399968117476 ], [ 0, -0.10973110795021057, -0.0016446600202471018 ], [ 0, 9.049941062927246, -1.9632335901260376 ], [ 9.99999993922529e-9, 9.049941062927246, -1.9632335901260376 ], [ 9.99999993922529e-9, -0.10973112285137177, -0.0016446399968117476 ], [ 9.99999993922529e-9, -0.10973110795021057, -0.0016446399968117476 ] ]
null
[ [ -6.468985080718994, 0, 0 ], [ 0, 148.9405517578125, -31.15030288696289 ], [ 0, -31.15030288696289, -0.9326980113983154 ] ]
true
null
null
-69.554611
null
4.685053
9.260698
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:16:46
13232495052338300722939492066272353119593386067683039357040200119115755931749534909013612261854778171765135439386855098452360705569407102794023187684322964
PO_1323249505233830072293949
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_9_3", "Ag_iter_all_Ag_iter0_315_1_mp-124_elastic_B222_dist03_9_8" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2502701802223665027272826832853022478991408117483196065707390151674122733861016046281386016326291056802059410040287636762653472523328330306832158115927924
CO_2502701802223665027272826
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ 5.89218807220459, 0, 0 ], [ -2.946094036102295, 5.327463150024414, 0 ], [ -2.94608998298645, 2.3646628856658936, 13.801606178283691 ] ]
[ [ -0.063680000603199, 2.98249888420105, 13.477874755859375 ], [ 1.5144250392913818, 1.6434999704360962, 6.531374931335449 ], [ -1.5187790393829346, 5.6821699142456055, 13.602116584777832 ], [ -0.2701689898967743, 4.281282901763916, 6.4724321365356445 ], [ -2.9191699028015137, 2.799628973007202, 13.378645896911621 ], [ -1.5673439502716064, 1.8395450115203857, 6.550842761993408 ], [ -4.578528881072998, 5.496541976928711, 13.58267879486084 ], [ -3.106610059738159, 4.379603862762451, 6.4085001945495605 ], [ -0.1432819962501526, 2.184576988220215, 2.055058002471924 ], [ -1.5024800300598145, 3.6217598915100098, 9.027544021606445 ], [ -1.5076919794082642, 5.0059709548950195, 1.9775530099868774 ], [ -3.0284829139709473, 6.162549018859863, 8.714903831481934 ], [ 2.861457109451294, 2.2894461154937744, 1.9366860389709473 ], [ 1.4773789644241333, 3.5407729148864746, 8.906453132629395 ], [ 1.2458469867706299, 4.904665946960449, 2.005497932434082 ], [ -0.19588899612426758, 6.327776908874512, 8.848139762878418 ], [ -3.099414110183716, 5.931331157684326, 4.161604881286621 ], [ -4.5342278480529785, 7.167403221130371, 11.216277122497559 ], [ -1.3208509683609009, 3.2592999935150146, 4.187061786651611 ], [ -2.949850082397461, 4.635663986206055, 11.222729682922363 ], [ -0.08659200370311737, 6.023208141326904, 4.259654998779297 ], [ 1.2145260572433472, 1.9537700414657593, 11.001408576965332 ], [ 1.558169960975647, 3.2878949642181396, 4.27045202255249 ], [ -0.06769099831581116, 4.526255130767822, 11.233268737792969 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
569146319055524559006125525731725491040480512438598197380753581421285297661285730941619769532891930279394985079660673802600538755934666092758278633259390
1
VASP
DFT-PBE
null
[ [ 0.0839276909828186, -0.4881822466850281, -0.05105888098478317 ], [ -0.6911303997039795, 0.20986783504486084, -0.21651890873908997 ], [ -0.4823712110519409, -0.25534993410110474, -0.7397521734237671 ], [ 0.7948092222213745, 0.38521966338157654, 0.6539182066917419 ], [ -0.5397829413414001, 0.35475021600723267, 0.4464845061302185 ], [ 0.030049439519643784, -0.5243812799453735, 0.12616749107837677 ], [ 0.7100926637649536, 0.20766210556030273, -0.5029067993164062 ], [ 0.03981399908661842, 0.048792410641908646, 0.7867393493652344 ], [ 0.4734983444213867, 0.22184087336063385, -1.1685938835144043 ], [ 0.0035769499372690916, -0.19542689621448517, -0.6129640340805054 ], [ -0.45248207449913025, -0.1345723569393158, -0.13269102573394775 ], [ -0.3623768091201782, -0.00010310999641660601, 0.2772715091705322 ], [ -0.13027843832969666, 0.025538209825754166, 0.5687315464019775 ], [ -0.20533132553100586, 0.6534054279327393, -0.7289055585861206 ], [ 0.48207423090934753, 0.19616180658340454, -0.0456206314265728 ], [ 0.7588251829147339, -0.537707507610321, 0.28341978788375854 ], [ 0.3274637460708618, -0.14177078008651733, 0.6577358245849609 ], [ -0.060789771378040314, -0.21381519734859467, -0.362426221370697 ], [ -0.7209494709968567, 0.3255584239959717, 0.07197558134794235 ], [ -0.2886158227920532, -0.0017860200023278594, 0.10691683739423752 ], [ 0.07346027344465256, -0.1223364770412445, 0.04921016842126846 ], [ 0.36567750573158264, -0.3928278684616089, 1.0050650835037231 ], [ -0.3136041462421417, -0.13922721147537231, -0.267292857170105 ], [ 0.1042327880859375, 0.5188696384429932, -0.20435695350170135 ] ]
null
[ [ -2.977855920791626, -0.5281360149383545, -0.2246360033750534 ], [ -0.5281350016593933, -1.7903430461883545, -3.3839309215545654 ], [ -0.2246360033750534, -3.3839309215545654, 13.073745727539062 ] ]
true
null
null
-63.622341
null
0.699869
1.280244
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:45:35
8588306472149527834799980629588802043283642615261357202504875421639156455665223336433482797071580542466501341776394482392832290049382633045313399260694664
PO_8588306472149527834799980
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter2_0_mp-989737_elastic_B222_dist03_9_315_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1641286891698242698197655433595637972563030152488469229182108284862697507072502819125177053582844503887789713436887763356124151806231156692240569724332715
CO_1641286891698242698197655
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag
Ag
A
[ 47 ]
[ "Ag" ]
[ 1 ]
1
1
[ [ 0, 2.0802741050720215, 2.0802741050720215 ], [ 2.0802741050720215, 0, 2.0802741050720215 ], [ 2.0802741050720215, 2.0802741050720215, 0 ] ]
[ [ 0.0877240002155304, 0.09189999848604202, 0.010342000052332878 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12657401649748168807908185788882781390315922433519643156397270203344893664855726466195390322145857972545839240291657548417726387129109937528896909526522111
1
VASP
DFT-PBE
null
[ [ -0.00013438999303616583, -0.00009488999785389751, 0.00007555999764008448 ] ]
null
[ [ -0.16594000160694122, -0.000043000000005122274, 0.00003899999865097925 ], [ -0.000043000000005122274, -0.165911003947258, 0.000024000000848900527 ], [ 0.00003899999865097925, 0.000024000000848900527, -0.16590000689029694 ] ]
true
null
null
-2.717702
null
0.000181
0.000181
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:43:41
5967693751261794685725710597308340957107334119723188677176335397370315623621981295327342925986965607703726929748588633825265057775375855769803054104168726
PO_5967693751261794685725710
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter0_315_1_mp-124_6" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8331781363878825798500122172418317825804989137422966380385862648662230836290191596097642949058893424060030626670090026710624552068810167987315494481973730
CO_8331781363878825798500122
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 8.321096420288086, 0, 0 ], [ 0, 8.321096420288086, 0 ], [ -2.4963290691375732, 0, 8.321096420288086 ] ]
[ [ 0.006692999973893166, 2.118946075439453, 2.0536649227142334 ], [ 0.08461199700832367, 2.0493550300598145, 6.133183002471924 ], [ -0.05176300182938576, 6.308710098266602, 2.1149699687957764 ], [ 0.017604999244213104, 6.280453205108643, 6.171657085418701 ], [ 4.182261943817139, 2.053023099899292, 2.0676820278167725 ], [ 4.230510234832764, 2.1306400299072266, 6.129528999328613 ], [ 4.183234214782715, 6.265575885772705, 2.086869955062866 ], [ 4.125114917755127, 6.2061591148376465, 6.166248798370361 ], [ 8.255361557006836, 8.309103012084961, 0.08998499810695648 ], [ -0.034063998609781265, 8.205987930297852, 4.166530132293701 ], [ -0.028171999379992485, 4.135883808135986, 0.11659800261259079 ], [ 0.055789001286029816, 4.193790912628174, 4.1536478996276855 ], [ 4.172739028930664, 8.280966758728027, 0.05811600014567375 ], [ 4.195960998535156, 8.304483413696289, 4.156560897827148 ], [ 4.186608791351318, 4.132394790649414, 0.08525300025939941 ], [ 4.1259870529174805, 4.247209072113037, 4.211170196533203 ], [ 2.0636138916015625, 2.0504140853881836, 0.0003969999961555004 ], [ 2.0783519744873047, 2.0076611042022705, 4.212058067321777 ], [ 1.9922239780426025, 6.2050461769104, 0.10869800299406052 ], [ 2.141326904296875, 6.1697211265563965, 4.207035064697266 ], [ 6.161190032958984, 2.056251049041748, 0.10054200142621994 ], [ 6.213368892669678, 2.1226730346679688, 4.157384872436523 ], [ 6.223689079284668, 6.191390037536621, 0.09680300205945969 ], [ 6.20570707321167, 6.290830135345459, 4.11819314956665 ], [ 1.9931989908218384, 0.058862000703811646, 2.0491158962249756 ], [ 2.123613119125366, 0.039990998804569244, 6.086410045623779 ], [ 2.1070759296417236, 4.178211212158203, 2.1030120849609375 ], [ 2.119296073913574, 4.17985200881958, 6.13756799697876 ], [ 6.257816791534424, 0.010665000416338444, 2.1050610542297363 ], [ 6.245200157165527, 0.017775999382138252, 6.163702011108398 ], [ 6.251593112945557, 4.149874210357666, 2.105699062347412 ], [ 6.288503170013428, 4.185636043548584, 6.139807224273682 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13220802079894473293715614758504083913479911911319960388072582587245581661056806463498908134945163725638098669341762587362832701797258986510259177446477633
1
VASP
DFT-PBE
null
[ [ -0.025429440662264824, -0.13671910762786865, 0.4427194595336914 ], [ 1.0032904148101807, 0.09726844727993011, -4.858647346496582 ], [ 0.2305438071489334, -0.4371732175350189, 0.08558893948793411 ], [ 0.9834219217300415, -0.017119359225034714, -3.3621420860290527 ], [ -0.3371444046497345, 0.05770554021000862, 0.39624443650245667 ], [ 0.7454103231430054, 0.02023535966873169, -2.610761880874634 ], [ -0.2677391767501831, -0.047410670667886734, 0.07739464193582535 ], [ 1.2202510833740234, 0.3539314866065979, -3.8323447704315186 ], [ -0.9978717565536499, 0.014442089945077896, 3.6756832599639893 ], [ 0.19983796775341034, 0.5767524838447571, -0.22278009355068207 ], [ -0.7725831270217896, -0.00426502013579011, 2.8668954372406006 ], [ -0.1970491111278534, -0.1056709736585617, -0.21716682612895966 ], [ -0.9519907236099243, -0.16309432685375214, 3.2474117279052734 ], [ -0.14835520088672638, 0.12272108346223831, -0.2871926724910736 ], [ -1.0755056142807007, 0.021973799914121628, 3.727597951889038 ], [ 0.3953530788421631, -0.5398160815238953, -0.6698436737060547 ], [ -1.3055977821350098, 0.12239033728837967, 5.024170875549316 ], [ 0.1482202410697937, 0.3988126516342163, -0.7843306660652161 ], [ -0.7953065037727356, -0.04329422116279602, 3.4797286987304688 ], [ -0.3735448122024536, 0.6018804907798767, -0.6406746506690979 ], [ -0.6152883768081665, -0.07540780305862427, 2.62157940864563 ], [ 0.290762722492218, -0.06980685889720917, -0.260811448097229 ], [ -0.8540592193603516, 0.0606270506978035, 4.088996887207031 ], [ 0.07906951755285263, -0.3372097313404083, 0.09015531092882156 ], [ 0.35458797216415405, -0.22217506170272827, 0.3356552720069885 ], [ 0.8093742728233337, -0.17762215435504913, -2.854869842529297 ], [ -0.022217420861124992, -0.204234316945076, 0.10752297937870026 ], [ 0.6092784404754639, -0.18331235647201538, -3.3418097496032715 ], [ -0.13762500882148743, 0.12315569818019867, 0.11359061300754547 ], [ 1.0079642534255981, 0.05282565951347351, -3.789339303970337 ], [ -0.09568621963262558, 0.02837878093123436, 0.30236300826072693 ], [ 0.8954716324806213, 0.1112692579627037, -2.94992733001709 ] ]
null
[ [ 2.0559089183807373, 0.07084599882364273, -17.379119873046875 ], [ 0.07084599882364273, -0.7501050233840942, -2.9679670333862305 ], [ -17.379119873046875, -2.9679670333862305, 75.87728118896484 ] ]
true
null
null
-78.598228
null
2.069047
5.192481
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:34:19
11194779046889404061067795389480531460641645745898470869976070664092356833707738250838167954459422470660632873842662652674367158599275057415363798742965598
PO_1119477904688940406106779
{"materials-project-id": "mp-124", "temperature": 1260, "hash": "8328333280534599668480665244495013534205131916250553748395247603575458621133451557343901170867215808609131575955333758669127640608507517902470598063908496", "id": "MD_8328333280534599668480665"}
MD_8328333280534599668480665
null
[ "Ag_iter_all_Ag_iter0_1260_1_mp-124_elastic_B222_dist03_11_10" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4572211428981459357661948896625301611446274065468067710980981699438197305753737443673216506050521882140146509494545594389535461728314480085910516406073207
CO_4572211428981459357661948
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag31
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
31
[ [ 2.911130905151367, -5.0422282218933105, 0 ], [ 2.911130905151367, 5.0422282218933105, 0 ], [ 0, 0, 18.927417755126953 ] ]
[ [ 0.09439799934625626, 0.11412499845027924, 14.194801330566406 ], [ 1.6154459714889526, 2.5340230464935303, 4.798769950866699 ], [ 4.313479900360107, -2.320888042449951, 14.33324146270752 ], [ 1.493939995765686, -2.3704679012298584, 4.857356071472168 ], [ 1.5244280099868774, -2.5197529792785645, 14.213939666748047 ], [ 3.0273709297180176, 0.11212000250816345, 4.752222061157227 ], [ 2.991576910018921, 0.13744500279426575, 14.267937660217285 ], [ 5.789140224456787, -0.024018999189138412, 0.0696140006184578 ], [ 5.808705806732178, 0.002500999951735139, 9.502827644348145 ], [ 1.42392897605896, 2.374037027359009, 0.06527300179004669 ], [ 1.5135860443115234, 2.5404000282287598, 9.547590255737305 ], [ 1.5652379989624023, -2.436429023742676, 0.0531889982521534 ], [ 1.570436954498291, -2.5730650424957275, 9.439685821533203 ], [ 3.0052220821380615, -0.0038219999987632036, 0.024210000410676003 ], [ 3.007539987564087, -0.01782899908721447, 9.519111633300781 ], [ 1.4465999603271484, -0.6644759774208069, 7.216026782989502 ], [ 1.5431790351867676, -0.8517990112304688, 16.424041748046875 ], [ 2.97245192527771, 1.6096420288085938, 7.228054046630859 ], [ 2.837222099304199, 1.6914830207824707, 16.662601470947266 ], [ 3.0768179893493652, -3.4247100353240967, 7.191299915313721 ], [ 2.829926013946533, -3.3751580715179443, 16.63697052001953 ], [ 4.391347885131836, -0.725836992263794, 7.130830764770508 ], [ 4.437934875488281, -0.8682249784469604, 16.632305145263672 ], [ 1.4364269971847534, 0.9932569861412048, 2.360105037689209 ], [ 1.396083950996399, 0.970329999923706, 11.817455291748047 ], [ 3.0193281173706055, 3.4911670684814453, 2.327388048171997 ], [ 3.0086710453033447, 3.408370018005371, 11.912592887878418 ], [ 2.9808149337768555, -1.5851279497146606, 2.4263339042663574 ], [ 3.000408887863159, -1.5915640592575073, 11.919027328491211 ], [ 4.370643138885498, 0.9010310173034668, 2.459887981414795 ], [ 4.468944072723389, 0.8694850206375122, 11.920683860778809 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9237969531732319778876885679748811416720528423520156186493974718862099034982244723195862764873273881959820727554020581783642296059127642136299682424949535
1
VASP
DFT-PBE
null
[ [ 0.07567490637302399, -0.24865567684173584, 0.24856765568256378 ], [ -0.4373886287212372, 0.31442534923553467, -0.03302755951881409 ], [ 0.544988751411438, -0.5589544773101807, -0.3557029068470001 ], [ 0.34441256523132324, -0.02013307996094227, -0.03724687173962593 ], [ -0.3542670011520386, 0.32155635952949524, 0.04203176870942116 ], [ -0.11771176755428314, -0.32481613755226135, 0.16446484625339508 ], [ -0.25177857279777527, 0.10102947056293488, -0.28737837076187134 ], [ 0.24747468531131744, -0.04202749952673912, -0.2994592785835266 ], [ 0.4057582914829254, -0.2332017868757248, 0.2815282344818115 ], [ 0.3846612870693207, 0.7326861619949341, -0.2967446446418762 ], [ 0.23170870542526245, 0.036006901413202286, -0.17025983333587646 ], [ -0.5042963624000549, -0.17367252707481384, -0.11499062925577164 ], [ -0.25332531332969666, 0.4477802813053131, 0.4175301492214203 ], [ -0.24263812601566315, 0.043584469705820084, 0.0415894016623497 ], [ -0.41425397992134094, 0.06630195677280426, 0.3986835777759552 ], [ 0.35509026050567627, -1.3619781732559204, -0.47762712836265564 ], [ -0.29784125089645386, 0.10407889634370804, 0.7693255543708801 ], [ 0.23724086582660675, 0.9743677377700806, -0.4362298250198364 ], [ 0.32390204071998596, -0.010285389609634876, -0.13954584300518036 ], [ -0.6463802456855774, 1.1097122430801392, -0.5758389234542847 ], [ 0.2201514095067978, -0.13895076513290405, -0.10286419093608856 ], [ 0.13703088462352753, -0.7653663754463196, -0.28102701902389526 ], [ -0.08038025349378586, 0.26587408781051636, 0.1855679452419281 ], [ 0.2650829553604126, -0.4812217652797699, 0.6321501135826111 ], [ 0.7511125802993774, -0.31389492750167847, 0.2973574995994568 ], [ -0.19273655116558075, -0.2869681715965271, 0.6312353014945984 ], [ -0.007663759868592024, -0.13434281945228577, -0.17967602610588074 ], [ -0.07007361948490143, 0.005686120130121708, 0.2570938766002655 ], [ -0.26938268542289734, 0.17184749245643616, -0.18648840487003326 ], [ 0.1488785743713379, 0.27077457308769226, -0.024258820340037346 ], [ -0.5330736041069031, 0.12982000410556793, -0.3697279095649719 ] ]
null
[ [ 6.4791340827941895, -1.0188859701156616, -0.17675499618053436 ], [ -1.0188859701156616, 8.83946704864502, -0.3674269914627075 ], [ -0.17675499618053436, -0.3674269914627075, 10.39429759979248 ] ]
true
null
null
-82.46389
null
0.592709
1.486338
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:58:02
11248373632614460890765721166395667459394745220019018243005208255763958648788241431057812227418854177076709184523891655537231036949029441819817126617675955
PO_1124837363261446089076572
{"materials-project-id": "mp-8566", "temperature": 315, "hash": "11326703528402139559006629925880682899840813171508102634762040985168369805329894642619776158735266129511126154804486013599086314589801340094026476560417474", "id": "MD_1132670352840213955900662"}
MD_1132670352840213955900662
null
[ "Ag_iter_all_Ag_iter0_315_2_mp-8566_vacancies_Vac_0_1", "Ag_iter_all_Ag_iter0_315_2_mp-8566_vacancies_Vac_0_14" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4113350282989574785639887892550027548640657471366696640359116509677503131846553896652608385745976145040800333321458582007249910365158243778895711118184250
CO_4113350282989574785639887
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -5.89218807220459, 0, 0 ], [ 2.946094036102295, 5.102784156799316, -1.5308350324630737 ], [ 2.94608998298645, -1.7009259462356567, -13.899022102355957 ] ]
[ [ -2.869478940963745, 0.05693599954247475, -0.07467900216579437 ], [ -1.3906179666519165, -0.8004580140113831, -7.27401876449585 ], [ 1.5439939498901367, 0.8946490287780762, -13.983367919921875 ], [ 0.07615199685096741, 1.741798996925354, -7.287240982055664 ], [ -5.813754081726074, 0.0495619997382164, -0.07314000278711319 ], [ 1.554123044013977, -0.7914810180664062, -7.276727199554443 ], [ -1.3937300443649292, 0.8897489905357361, -13.986442565917969 ], [ -2.8758060932159424, 1.733577013015747, -7.287228107452393 ], [ 0.05781500041484833, 1.6672860383987427, -2.4682440757751465 ], [ 1.5318069458007812, 0.805312991142273, -9.67109203338623 ], [ 1.535580039024353, 4.200271129608154, -2.480544090270996 ], [ 3.0157110691070557, 3.3562979698181152, -9.68862247467041 ], [ -2.8799099922180176, 1.6643530130386353, -2.471127986907959 ], [ -1.4065220355987549, 0.8162969946861267, -9.672137260437012 ], [ -1.404420018196106, 4.199872970581055, -2.4848129749298096 ], [ 0.059571001678705215, 3.3622829914093018, -9.682168006896973 ], [ 0.10774800181388855, -0.0026050000451505184, -4.87116003036499 ], [ 1.579535961151123, -0.8577190041542053, -12.055009841918945 ], [ 1.5725460052490234, 2.5487470626831055, -4.858102798461914 ], [ 3.0596389770507812, 1.6949419975280762, -12.056859970092773 ], [ -2.845794916152954, -0.0018110000528395176, -4.857790946960449 ], [ -1.3694390058517456, -0.8449550271034241, -12.061203956604004 ], [ -1.3658009767532349, 2.5471439361572266, -4.8600640296936035 ], [ 0.1028439998626709, 1.7086390256881714, -12.06690502166748 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1962529199154671688908897555924066694431268602252929917185728812533233178065677211437660734109483440100053877374212889114722461089639511642378911216066170
1
VASP
DFT-PBE
null
[ [ -0.6538693308830261, 16.280113220214844, 13.858785629272461 ], [ -0.7648866176605225, 16.942007064819336, 16.109622955322266 ], [ 0.17135237157344818, 0.17478753626346588, -2.5477163791656494 ], [ 0.0008934399811550975, 0.28572896122932434, 0.21369853615760803 ], [ -0.5756962895393372, 16.036285400390625, 13.768738746643066 ], [ -1.2987948656082153, 17.40458106994629, 16.369937896728516 ], [ 0.059545669704675674, 0.2237565666437149, -2.6387484073638916 ], [ 0.0398406982421875, 0.3051797151565552, 0.21611288189888 ], [ 0.03532177954912186, -0.23437736928462982, -0.1794934868812561 ], [ 0.02087556943297386, -0.10322389006614685, -0.07033728063106537 ], [ 0.7761785387992859, -17.23961067199707, -16.229135513305664 ], [ 0.8413531184196472, -17.06388282775879, -16.220157623291016 ], [ -0.007072629872709513, -0.20677709579467773, -0.18350031971931458 ], [ 0.0008659199811518192, -0.1550326645374298, -0.028204409405589104 ], [ 0.6671569347381592, -17.18484115600586, -16.264251708984375 ], [ 1.2304433584213257, -17.298267364501953, -16.420984268188477 ], [ -0.027654780074954033, -0.28609687089920044, 0.2335672825574875 ], [ -0.10336855798959732, -0.08408103883266449, 3.230097770690918 ], [ -0.004819809924811125, 0.18735288083553314, -0.2166880965232849 ], [ -0.18745693564414978, 1.121045708656311, 1.8071413040161133 ], [ 0.009713790379464626, -0.2964331805706024, 0.1940479427576065 ], [ -0.08213982731103897, -0.14570477604866028, 3.3103694915771484 ], [ -0.04782667011022568, 0.1844744235277176, -0.22555282711982727 ], [ -0.09999363124370575, 1.1526819467544556, 1.9125711917877197 ] ]
null
[ [ 171.89547729492188, -4.27341890335083, -4.323258876800537 ], [ -4.2734198570251465, 64.71575164794922, 68.11325073242188 ], [ -4.323258876800537, 68.11325073242188, 70.91817474365234 ] ]
true
null
null
-27.422464
null
8.486585
23.928669
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:18:56
1109411073725614947877855063738777706042752639657479901180483308890821657222500049342965257119261856198834715639126455470256118190750011266320397876405274
PO_1109411073725614947877855
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_9_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
2935370948081010175233259034463403697350313560804184378482022886994199154518324843697911826889818345195005246190769721185856539093709207403015224349051408
CO_2935370948081010175233259
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag64
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
64
[ [ 6.9874677658081055, 0, 0 ], [ 0, 11.674210548400879, 0 ], [ 0, 0, 19.95984649658203 ] ]
[ [ 1.7528289556503296, 0.06859300285577774, 3.537431001663208 ], [ 1.8445290327072144, 11.62317180633545, 13.566230773925781 ], [ 1.6694200038909912, 4.595242977142334, 3.658639907836914 ], [ 1.7278369665145874, 4.547493934631348, 13.627115249633789 ], [ 5.276276111602783, 11.631058692932129, 3.5714480876922607 ], [ 5.310701847076416, 0.08037500083446503, 13.545660018920898 ], [ 5.268843173980713, 4.5280938148498535, 3.6177868843078613 ], [ 5.155787944793701, 4.426202774047852, 13.621794700622559 ], [ 6.921203136444092, 11.65800666809082, 1.3688149452209473 ], [ 6.930476188659668, 11.482564926147461, 11.379155158996582 ], [ 6.9713850021362305, 4.451018810272217, 1.4187239408493042 ], [ 0.08895699679851532, 4.532804012298584, 11.362997055053711 ], [ 3.5462729930877686, 11.613748550415039, 1.3364959955215454 ], [ 3.553838014602661, 11.64501667022705, 11.364998817443848 ], [ 3.5726370811462402, 4.4453229904174805, 1.3633699417114258 ], [ 3.429258108139038, 4.6232428550720215, 11.439255714416504 ], [ 1.7564849853515625, 2.204957962036133, 8.418293952941895 ], [ 1.7352830171585083, 2.119065999984741, 18.654226303100586 ], [ 1.643604040145874, 6.672008991241455, 8.60964584350586 ], [ 1.848291039466858, 6.603982925415039, 18.6340274810791 ], [ 5.146769046783447, 2.2077341079711914, 8.619247436523438 ], [ 5.198757171630859, 2.311008930206299, 18.568784713745117 ], [ 5.244586944580078, 6.657310962677002, 8.580140113830566 ], [ 5.181525230407715, 6.80848503112793, 18.49387550354004 ], [ 6.837134838104248, 2.3396410942077637, 6.320478916168213 ], [ 0.034077998250722885, 2.31087589263916, 16.24851417541504 ], [ 0.04015899822115898, 6.763597011566162, 6.404709815979004 ], [ 0.036733999848365784, 6.760583877563477, 16.348350524902344 ], [ 3.5277280807495117, 2.2616779804229736, 6.389556884765625 ], [ 3.4611339569091797, 2.271122932434082, 16.37972640991211 ], [ 3.5036489963531494, 6.707300186157227, 6.417377948760986 ], [ 3.5255019664764404, 6.776247978210449, 16.334062576293945 ], [ 0.018861999735236168, 0.1469610035419464, 8.618062019348145 ], [ 6.944277763366699, 0.01746699959039688, 18.50908660888672 ], [ 6.9463372230529785, 4.588571071624756, 8.724715232849121 ], [ 0.030711999163031578, 4.382224082946777, 18.60691261291504 ], [ 3.514448881149292, 11.651928901672363, 8.634848594665527 ], [ 3.5332839488983154, 0.0520239993929863, 18.61305809020996 ], [ 3.6185429096221924, 4.470241069793701, 8.603154182434082 ], [ 3.4423999786376953, 4.385242938995361, 18.53937530517578 ], [ 1.721256971359253, 0.07292500138282776, 6.316826820373535 ], [ 1.7785249948501587, 11.608988761901855, 16.278911590576172 ], [ 1.6284480094909668, 4.461382865905762, 6.490222930908203 ], [ 1.7735389471054077, 4.473626136779785, 16.32322883605957 ], [ 5.378003120422363, 0.013385999947786331, 6.390813827514648 ], [ 5.231205940246582, 0.04751000180840492, 16.49263572692871 ], [ 5.280721187591553, 4.521191120147705, 6.435779094696045 ], [ 5.172875881195068, 4.644451141357422, 16.36707878112793 ], [ 6.959981918334961, 2.2914979457855225, 3.6787140369415283 ], [ 6.959836959838867, 2.1437010765075684, 13.50328254699707 ], [ 6.983768939971924, 6.6788811683654785, 3.565246105194092 ], [ 0.006382999941706657, 6.822778224945068, 13.532486915588379 ], [ 3.494731903076172, 2.2024970054626465, 3.5251989364624023 ], [ 3.420314073562622, 2.2686870098114014, 13.581049919128418 ], [ 3.4612319469451904, 6.77816915512085, 3.6235690116882324 ], [ 3.5193729400634766, 6.6912617683410645, 13.558842658996582 ], [ 1.8313970565795898, 2.3573129177093506, 1.3588839769363403 ], [ 1.745959997177124, 2.175463914871216, 11.349013328552246 ], [ 1.776906967163086, 6.732724189758301, 1.331210970878601 ], [ 1.7557929754257202, 6.73050594329834, 11.405983924865723 ], [ 5.301806926727295, 2.165436029434204, 1.4325629472732544 ], [ 5.143995761871338, 2.261219024658203, 11.390501976013184 ], [ 5.1970977783203125, 6.698423862457275, 1.3240360021591187 ], [ 5.27275276184082, 6.653328895568848, 11.408839225769043 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3108464532110347676992625810480621995865236822861283501151444086754591185194400746058000369091902855979649493466005851424894414808964884755485624721045753
1
VASP
DFT-PBE
null
[ [ -0.13201196491718292, -0.06677691638469696, -0.03790552169084549 ], [ -0.1813417673110962, 0.05162578076124191, -0.19937628507614136 ], [ 0.5265626311302185, -0.5147593021392822, 0.10414280742406845 ], [ -0.2668451964855194, -0.23718956112861633, 0.07044337689876556 ], [ -0.06633605062961578, 0.12223663926124573, 0.24153566360473633 ], [ -0.5347357988357544, -0.3412535488605499, 0.5433368682861328 ], [ -0.35312074422836304, -0.12778322398662567, 0.28092747926712036 ], [ 0.5223283767700195, 0.009781310334801674, -0.01543090958148241 ], [ 0.3689710199832916, -0.0034384699538350105, -0.23185017704963684 ], [ 0.15598848462104797, 0.3234017491340637, -0.1061285212635994 ], [ -0.01459847018122673, 0.1606282889842987, -0.24271009862422943 ], [ -0.1757417768239975, -0.46934133768081665, 0.4608616530895233 ], [ -0.07441289722919464, 0.15811628103256226, 0.2873564064502716 ], [ -0.005286420229822397, -0.037167828530073166, 0.005439879838377237 ], [ -0.00688129011541605, 0.18325035274028778, 0.05503129959106445 ], [ 0.039960749447345734, -0.7157289385795593, -0.4762893319129944 ], [ -0.01994762010872364, 0.46421727538108826, 0.6240251064300537 ], [ -0.1575036644935608, 0.17906908690929413, -0.362517774105072 ], [ 0.5226355791091919, 0.14776892960071564, 0.18408769369125366 ], [ -0.16634875535964966, 0.10720784217119217, -0.45686519145965576 ], [ 0.3539011776447296, 0.1055917888879776, 0.20446622371673584 ], [ 0.3128671944141388, -0.27197426557540894, 0.12475106120109558 ], [ -0.05396305024623871, 0.5355623960494995, 0.2127593457698822 ], [ 0.1359097957611084, -0.32407084107398987, 0.24715419113636017 ], [ 0.2319631427526474, -0.3217731714248657, 0.36189141869544983 ], [ -0.1344589740037918, -0.09107320010662079, 0.22436459362506866 ], [ -0.13040156662464142, 0.03637126088142395, -0.38245072960853577 ], [ 0.15721112489700317, -0.11025997251272202, 0.04952356964349747 ], [ 0.21201641857624054, 0.03307526186108589, -0.6852676868438721 ], [ 0.03410017862915993, -0.09639295935630798, -0.22251056134700775 ], [ -0.2340242862701416, -0.12566408514976501, -0.09470535814762115 ], [ -0.45785608887672424, 0.18735963106155396, -0.17221599817276 ], [ -0.0020721100736409426, -0.2964094281196594, 0.17425723373889923 ], [ 0.2374269664287567, -0.03165477141737938, 0.3958960175514221 ], [ -0.09668668359518051, -0.9205182194709778, -0.20673997700214386 ], [ 0.01712903007864952, 0.3235783278942108, -0.09892544150352478 ], [ -0.12061359733343124, -0.022464049980044365, -0.31555435061454773 ], [ -0.1331586092710495, -0.1748989373445511, -0.15560616552829742 ], [ -0.6588649153709412, -0.002947170054540038, 0.3411945402622223 ], [ 0.02435201033949852, 0.14532248675823212, 0.33008724451065063 ], [ -0.08467423170804977, 0.14181412756443024, 0.08285865932703018 ], [ -0.020960550755262375, 0.27031779289245605, 0.3595004975795746 ], [ 0.3574712872505188, 0.05395720154047012, -0.22738903760910034 ], [ -0.10362514853477478, 0.29707100987434387, 0.09888237714767456 ], [ -0.27407631278038025, -0.05756042152643204, -0.12717778980731964 ], [ -0.13683627545833588, 0.08822841197252274, -0.893416166305542 ], [ -0.07219606637954712, 0.26960933208465576, -0.4256155490875244 ], [ 0.37505877017974854, -0.5048636198043823, 0.00810118019580841 ], [ 0.25038859248161316, -0.11756288260221481, -0.4181300699710846 ], [ 0.47729429602622986, 0.6090885996818542, 0.1071394607424736 ], [ -0.15211628377437592, 0.47272536158561707, 0.028772130608558655 ], [ -0.09621988236904144, -0.2023521065711975, 0.3753993809223175 ], [ 0.10662621259689331, 0.3296700716018677, 0.5459529757499695 ], [ -0.06677781790494919, -0.10618597269058228, 0.26856523752212524 ], [ 0.07560914009809494, -0.13938747346401215, -0.0695292130112648 ], [ 0.017465639859437943, 0.1868487149477005, 0.24824582040309906 ], [ -0.3926360309123993, -0.4625810980796814, 0.17475533485412598 ], [ -0.023924650624394417, 0.038513269275426865, -0.4650535583496094 ], [ 0.024093860760331154, -0.20108258724212646, 0.4278995990753174 ], [ -0.11494544893503189, 0.40571752190589905, -0.2527143061161041 ], [ -0.11939810961484909, 0.2503906786441803, -0.3728542923927307 ], [ 0.20960372686386108, 0.2204912304878235, -0.24165475368499756 ], [ 0.031828321516513824, 0.008558900095522404, 0.06566522270441055 ], [ 0.05584133043885231, 0.17592273652553558, -0.358477920293808 ] ]
null
[ [ -28.38419532775879, 0.6913400292396545, 1.1234519481658936 ], [ 0.6913400292396545, -13.66170883178711, 0.448855996131897 ], [ 1.1234509944915771, 0.4488550126552582, 1.491737961769104 ] ]
true
null
null
-149.63002
null
0.449555
0.94839
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:54:31
12226453053862987052013333801205995019165092677733377093107003114283090578477292600125984143253093999964028276895403802324930643879793275603578864918847664
PO_1222645305386298705201333
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_2", "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_elastic_B222_dist03_2_27" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
4581657545706711399342774934904561382201338422230882780258060005151857901698993910417265207881596868440828513440144433647770280058022885149754652610882101
CO_4581657545706711399342774
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.756784915924072, 0, 0 ], [ -1.584436058998108, 5.281454086303711, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ -1.0492039918899536, 5.140206813812256, 1.577455997467041 ], [ 2.2672359943389893, 0.8155459761619568, 4.149814128875732 ], [ 0.09644000232219696, 3.1982951164245605, 5.208584785461426 ], [ 1.1474870443344116, 3.15944504737854, 2.5953519344329834 ], [ 5.321804046630859, 0.6156910061836243, 4.363216876983643 ], [ 3.505012035369873, 0.2150460034608841, 1.2237659692764282 ], [ 3.068150043487549, 3.0548930168151855, 0.1704690009355545 ], [ 4.12815523147583, 2.814116954803467, 2.7673439979553223 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10850994896967285886457809057422853543829443829285363949725122347831967145978658022754990128384684755340094373659691965837410696242698042515373274232300281
1
VASP
DFT-PBE
null
[ [ 0.4439002275466919, 0.6394752264022827, -0.11784926801919937 ], [ 0.3467085361480713, -0.17189879715442657, -0.3300766050815582 ], [ 0.2653235197067261, 0.3618665039539337, 0.28295662999153137 ], [ 0.26147159934043884, -0.2136634737253189, -0.10467377305030823 ], [ -0.5716354250907898, -0.3925185799598694, -0.1105387806892395 ], [ -0.19484883546829224, 0.2839522957801819, 0.029012059792876244 ], [ -0.20338524878025055, 0.06283382326364517, -0.19137385487556458 ], [ -0.3474924862384796, -0.5702723264694214, 0.5429192781448364 ] ]
null
[ [ -4.4569292068481445, 0.89969801902771, -0.12121400237083435 ], [ 0.8996989727020264, -5.921236991882324, -0.3306260108947754 ], [ -0.12121400237083435, -0.3306260108947754, -6.570659160614014 ] ]
true
null
null
-20.284054
null
0.546828
0.860653
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:32:12
12158596851599919790328833743307909987153701612936771903705627731922862348058553079470857633771593360312358419469907609021626303244779612303590689639664779
PO_1215859685159991979032883
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_7_315_15" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11478119567885869131583583759208019457527340886591272899337049441467877727168436757499859225736566324986284969639082667256210529588946467963720952403077153
CO_1147811956788586913158358
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag8
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
8
[ [ 5.756784915924072, 0, 0 ], [ -1.584436058998108, 5.281454086303711, 0 ], [ 0, 0, 5.513999938964844 ] ]
[ [ 0.037661999464035034, 3.037734031677246, 1.9277570247650146 ], [ 3.2332639694213867, 2.867121934890747, 2.610374927520752 ], [ 3.7850589752197266, 4.011545181274414, 5.182931900024414 ], [ 4.465973854064941, 1.361588954925537, 4.987748146057129 ], [ 0.7497450113296509, 0.3827039897441864, 2.031609058380127 ], [ 3.873483896255493, 0.375883013010025, 1.8550269603729248 ], [ 1.6283459663391113, 2.1160690784454346, 4.8175249099731445 ], [ 0.7115470170974731, 4.860593795776367, 4.157026767730713 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7433383774471495673598229872035167789297272503892189180048903728513161533408092826660187091125571605725728815467157668524773497107149655514628087576296739
1
VASP
DFT-PBE
null
[ [ 0.7257232069969177, 0.00907152984291315, -0.2884550988674164 ], [ -0.8476966023445129, 0.5636462569236755, -0.007073129992932081 ], [ 0.05435705929994583, 0.311894029378891, 0.3234650492668152 ], [ 0.381733238697052, 0.2505533695220947, -0.66656094789505 ], [ 0.5811643600463867, 0.0940164178609848, -0.318636953830719 ], [ -0.8025406002998352, -0.8572654128074646, 0.3993455469608307 ], [ -0.4746123254299164, 0.279592901468277, 0.28899526596069336 ], [ 0.3809220492839813, -0.6519693732261658, 0.2697475850582123 ] ]
null
[ [ -3.1499180793762207, -1.6566040515899658, -0.90938800573349 ], [ -1.6566040515899658, -1.1008150577545166, -0.2261659950017929 ], [ -0.90938800573349, -0.2261659950017929, -6.339682102203369 ] ]
true
null
null
-19.767429
null
0.799153
1.240344
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:26:11
12327872829409400399313716342502263270561903422862825705214156463856988350080475251437366655680870988714123335070135681109567528311069053136509391296816317
PO_1232787282940940039931371
{"temperature": 1260, "hash": "793708955579570757800968982051693420000843082157434399235740643094350109414342465319324642664231091423434192389540113951748090679376932895685941263591506", "id": "MD_7937089555795707578009689"}
MD_7937089555795707578009689
null
[ "Ag_iter_all_Ag_iter2_5_sc_elastic_B222_dist03_7_1260_1" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
316684746376057315217774759826342007286481840058222086863212664500097910314509020824559191520277479495679110694950709611777555477423509267212165067285315
CO_3166847463760573152177747
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag33
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
33
[ [ 8.467145919799805, 0, 0 ], [ 0, 8.467145919799805, 0 ], [ 0, 0, 8.467145919799805 ] ]
[ [ 8.412113189697266, 8.421019554138184, 8.033849716186523 ], [ 1.9063340425491333, 2.063901901245117, 0.01758899912238121 ], [ 0.1147570013999939, 2.7046549320220947, 2.285125970840454 ], [ 2.649807929992676, 0.13586300611495972, 2.159316062927246 ], [ 4.350063800811768, 0.1712760031223297, 8.425786972045898 ], [ 6.614867210388184, 2.468506097793579, 0.24959099292755127 ], [ 4.330540180206299, 2.2068569660186768, 2.1610939502716064 ], [ 5.894007205963135, 0.04115099832415581, 2.053611993789673 ], [ 0.20698900520801544, 4.481685161590576, 8.433645248413086 ], [ 2.303302049636841, 6.55925178527832, 0.08455900102853775 ], [ 0.27826398611068726, 5.883831024169922, 2.5032670497894287 ], [ 2.4288980960845947, 4.175222873687744, 2.279339075088501 ], [ 4.282923221588135, 4.171411991119385, 0.062279000878334045 ], [ 6.29963493347168, 6.386415004730225, 0.3489699959754944 ], [ 4.1563720703125, 6.188814163208008, 2.2208499908447266 ], [ 6.3256049156188965, 4.506103038787842, 2.2166860103607178 ], [ 0.013669000007212162, 0.06336700171232224, 4.728960037231445 ], [ 2.1235969066619873, 2.0476338863372803, 4.345646858215332 ], [ 0.09041599929332733, 2.364306926727295, 6.488129138946533 ], [ 2.316020965576172, 8.394086837768555, 6.415785789489746 ], [ 4.339975833892822, 0.09116800129413605, 4.334489822387695 ], [ 6.297309875488281, 2.027838945388794, 4.134829044342041 ], [ 4.094206809997559, 2.412367105484009, 6.51491117477417 ], [ 6.210271835327148, 0.2542380094528198, 6.408936977386475 ], [ 8.386039733886719, 4.059629917144775, 4.482771873474121 ], [ 2.4182610511779785, 6.492922782897949, 4.359391212463379 ], [ 8.451727867126465, 6.180141925811768, 6.165712833404541 ], [ 2.2374279499053955, 4.459130764007568, 6.225681781768799 ], [ 4.385122776031494, 4.073890209197998, 4.325049877166748 ], [ 6.495701789855957, 6.78463077545166, 4.151042938232422 ], [ 4.5985541343688965, 6.436062812805176, 6.322216987609863 ], [ 6.39608097076416, 4.2407450675964355, 6.457215785980225 ], [ 0.026259999722242355, 0.019816000014543533, 2.1555709838867188 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6965489687068774697703322927605029665183866876075207668032090489421108544895157824013952321488933529301063334117644279817574298345148267352152624831559527
1
VASP
DFT-PBE
null
[ [ 0.05479729175567627, -0.19383546710014343, -0.5818765759468079 ], [ 0.5123680830001831, 0.029506739228963852, 0.4365614950656891 ], [ -0.03849619999527931, -0.34558096528053284, -0.705991804599762 ], [ -0.220464289188385, -0.3678102195262909, -0.02231735922396183 ], [ -0.48093104362487793, 0.10202796012163162, -0.687757670879364 ], [ -0.12888260185718536, -0.6470655798912048, -0.21441209316253662 ], [ 0.023749860003590584, 0.6744704246520996, -0.26963624358177185 ], [ 0.2233332246541977, -0.06440421938896179, 0.2139381766319275 ], [ 0.03532256931066513, 0.11460454016923904, 0.14144226908683777 ], [ -0.2744120657444, -0.3259487748146057, -0.0284389890730381 ], [ 0.08188407123088837, 0.016499780118465424, -0.3323664665222168 ], [ -0.4698539972305298, -0.1476311832666397, -0.16979575157165527 ], [ -0.13248316943645477, 0.5915274024009705, 0.1049005389213562 ], [ 0.3907507359981537, 0.26666536927223206, -1.0352652072906494 ], [ 0.3839951753616333, 0.5878224968910217, 0.0005394699983298779 ], [ 0.12851986289024353, -0.7776272296905518, 0.5659220814704895 ], [ 0.47305116057395935, 0.5217517018318176, 0.7791652679443359 ], [ 0.03444467857480049, 0.047395970672369, -0.031086700037121773 ], [ -0.19843193888664246, -0.5708770155906677, 0.10848703980445862 ], [ 0.0009130900143645704, 0.3079809546470642, 0.04519125819206238 ], [ -0.4413522779941559, 0.1548319160938263, 0.4367488920688629 ], [ 0.7073816061019897, 0.24374078214168549, 0.23858806490898132 ], [ 0.24411770701408386, -0.9171732068061829, -0.17369131743907928 ], [ 0.2237328588962555, 0.21478231251239777, 0.11359381675720215 ], [ -0.0556492917239666, 0.5169177055358887, 0.04892886057496071 ], [ -0.4289671778678894, -0.05318951979279518, -0.1786370426416397 ], [ 0.09708976745605469, 0.43472033739089966, 0.5640767812728882 ], [ -0.033579908311367035, -0.10163013637065887, 0.4897298216819763 ], [ -0.004345019813627005, 0.6183327436447144, 0.0734790787100792 ], [ -0.15865938365459442, -0.8233936429023743, -0.05057799816131592 ], [ -0.38398948311805725, -0.2765611708164215, 0.2753860056400299 ], [ -0.24114294350147247, 0.021677890792489052, 0.1049681305885315 ], [ 0.07676752656698227, 0.14783082902431488, -0.25867605209350586 ] ]
null
[ [ 4.4131388664245605, -0.4697049856185913, 1.866454005241394 ], [ -0.4697049856185913, 4.101963043212891, -1.4421449899673462 ], [ 1.866454005241394, -1.4421449899673462, 8.16755485534668 ] ]
true
null
null
-85.782173
null
0.592237
1.138231
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:09:42
3254168694699382356484617083672950873804084147641000706644718879322498803110407042043998551233012771010226464206075738640523648747797561360864257330933645
PO_3254168694699382356484617
{"materials-project-id": "mp-124", "temperature": 315, "hash": "1901264063649552057980032765360091244306129156863244765520539936315517545718139405924156609694941144556195633664429638527201258218040275372883302651202181", "id": "MD_1901264063649552057980032"}
MD_1901264063649552057980032
null
[ "Ag_iter_all_Ag_iter2_1_mp-124_interstitials_FCC2_interOh_315_7" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
5111916350757625766420849936278475505085088190025508106692294574373856475810673380931084386550293572597481468065761644567355283875335134667294122868690472
CO_5111916350757625766420849
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag4
Ag
A
[ 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
4
[ [ 2.2450408935546875, -4.98996114730835, 0 ], [ 2.2450408935546875, 4.98996114730835, 0 ], [ 0, 0, 3.4937338829040527 ] ]
[ [ 2.2450408935546875, -3.680634021759033, 3.4935719966888428 ], [ 2.2450408935546875, 3.680634021759033, 0.0001610000035725534 ], [ 2.2450408935546875, 1.3093270063400269, 1.7470279932022095 ], [ 2.2450408935546875, -1.3093270063400269, 1.7467060089111328 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6193072704541095611221828111314232154964260652583118445067803403008066009618386959996532787531582022819273134416732994318516772543871876309750071937261967
1
VASP
DFT-PBE
null
[ [ 6.000000212225132e-7, 0.7717781662940979, 0.0007150999736040831 ], [ -6.899999789311551e-7, -0.7717785835266113, -0.0007143699913285673 ], [ 9.99999993922529e-9, 0.7717791199684143, -0.0007140000234358013 ], [ 1.199999957179898e-7, -0.7717790007591248, 0.0007133299950510263 ] ]
null
[ [ -1.3438160419464111, 0, 0 ], [ 0, 1.4133529663085938, 0 ], [ 0, 0, -1.8812869787216187 ] ]
true
null
null
-10.090208
null
0.771779
0.771779
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:20:18
8121981944447336520705318461555199803786073388716360007209661770238880599053124885524980059245384050113283622066253614086914907593676083499782362238985151
PO_8121981944447336520705318
{"temperature": 315, "hash": "9448874345651185153904896602152043498408640619552965762906793411703841946627691234681604118158452857211706046710685768556528075034080088725605612963914522", "id": "MD_9448874345651185153904896"}
MD_9448874345651185153904896
null
[ "Ag_iter_all_Ag_iter0_315_4_eI8KAHKA9NeQjf48uVhI3OmTw2An_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
1888238536097782393882154416425691729028146484631456900813544050843585261234479977836716230595449248634853698709518850671549648223414326505310640808239285
CO_1888238536097782393882154
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 0, 10.228272438049316, 0 ], [ 5.9052958488464355, -1.7715890407562256, 0 ], [ 0, 0, -9.596641540527344 ] ]
[ [ 0.0437299981713295, 0.8544729948043823, -3.5878169536590576 ], [ 0.04808000102639198, 0.8487169742584229, -8.383685111999512 ], [ 2.94854998588562, 0.8332170248031616, -3.582874059677124 ], [ 2.9523749351501465, 0.8308050036430359, -8.381857872009277 ], [ 0.04496600106358528, 5.963159084320068, -3.5867059230804443 ], [ 0.04708399996161461, 5.9694671630859375, -8.385807991027832 ], [ 2.954598903656006, 5.943821907043457, -3.5850749015808105 ], [ 2.9481470584869385, 5.939014911651611, -8.38184928894043 ], [ 1.4728209972381592, 1.7284189462661743, -1.213400959968567 ], [ 1.4735139608383179, 1.7200690507888794, -6.010507106781006 ], [ 4.38489294052124, 1.7036149501800537, -1.2106130123138428 ], [ 4.3899641036987305, 1.7082690000534058, -6.01149320602417 ], [ 1.4788670539855957, 6.840425968170166, -1.215474009513855 ], [ 1.4791070222854614, 6.842132091522217, -6.011267185211182 ], [ 4.389357089996338, 6.8175578117370605, -1.2137819528579712 ], [ 4.3826398849487305, 6.826870918273926, -6.006853103637695 ], [ 1.4768110513687134, 3.3823299407958984, -3.5941100120544434 ], [ 1.4759680032730103, 3.3788750171661377, -8.379502296447754 ], [ 4.3804497718811035, 3.3594179153442383, -3.5844359397888184 ], [ 4.390608787536621, 3.356168031692505, -8.379865646362305 ], [ 1.4714430570602417, 8.497036933898926, -3.5844759941101074 ], [ 1.4738880395889282, 8.502215385437012, -8.383970260620117 ], [ 4.385961055755615, 8.472235679626465, -3.585836887359619 ], [ 4.382768154144287, 8.480377197265625, -8.387234687805176 ], [ 0.03656600043177605, 4.314093112945557, -1.2154669761657715 ], [ 0.0454070009291172, 4.312425136566162, -6.0161638259887695 ], [ 2.954927921295166, 4.2879438400268555, -1.2110769748687744 ], [ 2.9543349742889404, 4.288023948669434, -6.011714935302734 ], [ 0.044888999313116074, 9.4241943359375, -1.2108709812164307 ], [ 0.042194001376628876, 9.424660682678223, -6.009471893310547 ], [ 2.9537010192871094, -0.8285160064697266, -1.2109440565109253 ], [ 2.9549410343170166, -0.8257459998130798, -6.011992931365967 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11877731982385315288076197210058455112439476440673994059132855163963975709805888703321702298281882357354389153642978139413816918205029879057821340178514459
1
VASP
DFT-PBE
null
[ [ 26.891616821289062, 14.851485252380371, -0.12082543969154358 ], [ 27.00626564025879, 14.612221717834473, -0.04307899996638298 ], [ 0.07124294340610504, -0.052167750895023346, -0.13946442306041718 ], [ 0.06261464953422546, -0.02474845014512539, -0.13977490365505219 ], [ 26.793703079223633, 14.618696212768555, -0.14590075612068176 ], [ 26.857812881469727, 14.894857406616211, -0.20756468176841736 ], [ 0.049921099096536636, -0.02973880060017109, -0.13158370554447174 ], [ 0.08367356657981873, -0.0022411199752241373, -0.1410272717475891 ], [ -0.049437809735536575, 0.03728190064430237, 0.13193461298942566 ], [ -0.03807009011507034, 0.050362419337034225, 0.13127419352531433 ], [ -27.2515811920166, -15.100234031677246, 0.184349924325943 ], [ -27.305030822753906, -14.989422798156738, 0.1977159082889557 ], [ -0.05398876965045929, 0.02707207016646862, 0.1437271237373352 ], [ -0.06684760749340057, 0.03128115087747574, 0.13395841419696808 ], [ -27.186555862426758, -14.960895538330078, 0.06182745844125748 ], [ -27.30075454711914, -14.845934867858887, 0.1217857226729393 ], [ -0.1634218692779541, 0.04360179975628853, -0.09468372166156769 ], [ -0.14965765178203583, 0.04294094070792198, -0.1532968133687973 ], [ -26.880592346191406, -14.04503059387207, -0.09853293746709824 ], [ -26.985246658325195, -14.307563781738281, -0.04789771884679794 ], [ -0.13685210049152374, 0.03605763986706734, -0.1333315372467041 ], [ -0.14491303265094757, 0.008029700256884098, -0.12530216574668884 ], [ -27.018003463745117, -14.266045570373535, -0.07934655994176865 ], [ -27.120576858520508, -14.062043190002441, -0.17679515480995178 ], [ 27.378982543945312, 14.513373374938965, 0.049722619354724884 ], [ 27.391002655029297, 14.399246215820312, 0.06915426254272461 ], [ 0.13143335282802582, -0.03852742910385132, 0.12791025638580322 ], [ 0.1557762771844864, -0.03235410898923874, 0.1317654252052307 ], [ 27.278499603271484, 14.389901161193848, 0.16661538183689117 ], [ 27.403507232666016, 14.245738983154297, 0.07196594029664993 ], [ 0.1507490575313568, -0.022893410176038742, 0.11365682631731033 ], [ 0.1461838185787201, -0.022647280246019363, 0.14134639501571655 ] ]
null
[ [ 338.58258056640625, 185.1065216064453, -0.20454999804496765 ], [ 185.1065216064453, 93.81758117675781, -0.8194640278816223 ], [ -0.20454999804496765, -0.8194640278816223, 0.7789469957351685 ] ]
true
null
null
-15.638002
null
15.485181
31.156054
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:25:56
8597132472498446224070695492652238329033261654865199392187454953170950136525984695807837742088513959103502047522099449093271909217904352584831568974775018
PO_8597132472498446224070695
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter0_315_3_mp-10597_elastic_B222_dist03_7_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
45300186387322743638540907191798777065777781655818805055843552493065708423950313678589093829264155392543019415290262671680605716882511374425374100163875
CO_4530018638732274363854090
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ -4.124532222747803, 0, 0 ], [ 2.0622661113739014, 5.102784156799316, 0 ], [ 2.062263011932373, -1.7009259462356567, -14.409299850463867 ] ]
[ [ -3.017522096633911, 0.04019299894571304, -0.08510000258684158 ], [ -1.5450559854507446, -0.8108680248260498, -7.287658214569092 ], [ -1.5473270416259766, 2.587522029876709, -0.08594100177288055 ], [ -0.07503599673509598, 1.7376279830932617, -7.289244174957275 ], [ -1.5408079624176025, 0.035107001662254333, -0.08570100367069244 ], [ -0.06730999797582626, -0.8144479990005493, -7.293274879455566 ], [ -0.0684410035610199, 2.5846750736236572, -0.0830869972705841 ], [ 1.403404951095581, 1.732213020324707, -7.289915084838867 ], [ -0.08826500177383423, 1.6709450483322144, -2.469177007675171 ], [ 1.3850589990615845, 0.818343997001648, -9.673439025878906 ], [ 1.3831510543823242, 4.218400955200195, -2.4634389877319336 ], [ 2.8569068908691406, 3.3688719272613525, -9.668925285339355 ], [ -2.7329320907592773, 1.666741967201233, -2.4651050567626953 ], [ -1.2597659826278687, 0.8168579936027527, -9.669132232666016 ], [ -1.2596960067749023, 4.213143825531006, -2.4648149013519287 ], [ 0.21232399344444275, 3.364945888519287, -9.668023109436035 ], [ -0.043887000530958176, 0.00572500005364418, -4.86318302154541 ], [ 1.4287279844284058, -0.8464530110359192, -12.067222595214844 ], [ 1.4294229745864868, 2.5527760982513428, -4.859927177429199 ], [ 2.903795003890991, 1.700719952583313, -12.066304206848145 ], [ -2.687150001525879, -0.00012399999832268804, -4.861673831939697 ], [ -1.2144930362701416, -0.8481360077857971, -12.065461158752441 ], [ -1.2157429456710815, 2.5466558933258057, -4.860359191894531 ], [ 0.2561900019645691, 1.6991009712219238, -12.064538955688477 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12214687549057206214018803429755494086300343390868359993479785422193013867679576412349598587563693320488245283198883971891079263606602772602123152261617102
1
VASP
DFT-PBE
null
[ [ -48.9259033203125, 1.5740660429000854, 0.4162309467792511 ], [ -49.43614196777344, 1.9139657020568848, 1.507707118988037 ], [ -49.804386138916016, -0.022616250440478325, -0.7407328486442566 ], [ -50.204593658447266, 0.56345134973526, 0.19285781681537628 ], [ 49.46673583984375, -0.44700029492378235, 0.008723190054297447 ], [ 49.6894416809082, -0.7360991835594177, -1.3538628816604614 ], [ 49.41665267944336, -1.0731509923934937, 1.151014804840088 ], [ 49.69010925292969, -1.5320547819137573, -0.10688561201095581 ], [ -49.729618072509766, 1.0542930364608765, -1.1180390119552612 ], [ -49.65161895751953, 0.9601582288742065, -1.1009211540222168 ], [ -50.58858871459961, 0.14284121990203857, 1.0119346380233765 ], [ -50.57178497314453, 0.042454399168491364, 0.9024863243103027 ], [ 49.97446060180664, -0.96490478515625, 1.3895858526229858 ], [ 49.97872543334961, -0.8605868220329285, 1.3978599309921265 ], [ 49.730934143066406, -2.5972671508789062, 0.5256445407867432 ], [ 49.72031021118164, -2.583191394805908, 0.6307738423347473 ], [ -49.97986602783203, 2.7183420658111572, -0.4222339987754822 ], [ -49.97063064575195, 2.2157063484191895, -1.606311559677124 ], [ -49.71200942993164, 1.551774024963379, -0.280025452375412 ], [ -49.75227355957031, 1.0770337581634521, -1.493158221244812 ], [ 50.87000274658203, -0.44390031695365906, -0.899159848690033 ], [ 50.71414566040039, 0.17091968655586243, -0.11286517232656479 ], [ 49.60480499267578, -1.5983400344848633, -0.4141700267791748 ], [ 49.467140197753906, -1.1258047819137573, 0.5134267807006836 ] ]
null
[ [ 972.0997924804688, 9.432833671569824, -0.5322149991989136 ], [ 9.432833671569824, 129.3103790283203, 4.849524974822998 ], [ -0.5322149991989136, 4.849524974822998, 101.66813659667969 ] ]
true
null
null
199.722031
null
49.889389
50.879885
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:35:22
4556271006695289816776368269756288856035481718956293206318925129127908353706097134975646236676617686998126007541402808098579865322333125281223776328763734
PO_4556271006695289816776368
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter0_315_0_mp-989737_elastic_B222_dist03_1_9" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
8237553417894880825062743774352971047457116478901633708483811094953555718366818907377365828216659766778979695135963912132029304996014280626689406662016745
CO_8237553417894880825062743
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag32
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
32
[ [ 10.678628921508789, 0, 0 ], [ 0, 5.9052958488464355, 0 ], [ -2.757575035095215, 0, 9.191916465759277 ] ]
[ [ 2.7653729915618896, 0.12097399681806564, 3.119715929031372 ], [ 1.6625959873199463, 0.13894100487232208, 7.666156768798828 ], [ 2.9169139862060547, 3.1053919792175293, 3.1294989585876465 ], [ 1.372115969657898, 3.098418951034546, 7.69329309463501 ], [ 7.457809925079346, 0.09358300268650055, 5.49363899230957 ], [ 9.06200122833252, 5.809048175811768, 0.8333950042724609 ], [ 7.481331825256348, 2.85076904296875, 5.360276222229004 ], [ 8.893891334533691, 3.0064010620117188, 0.7336419820785522 ], [ 4.178018093109131, 1.5227080583572388, 1.1399450302124023 ], [ 2.4310429096221924, 1.4188460111618042, 5.518077850341797 ], [ 4.3062238693237305, 4.45267391204834, 0.9626700282096863 ], [ 2.658051013946533, 4.4777607917785645, 5.615270137786865 ], [ 8.707653045654297, 1.4314899444580078, 3.3886780738830566 ], [ 7.474064826965332, 1.5195720195770264, 8.141603469848633 ], [ 8.753484725952148, 4.297853946685791, 3.397144079208374 ], [ 7.239020824432373, 4.330411911010742, 7.716556072235107 ], [ 4.8596367835998535, 1.5945370197296143, 4.148903846740723 ], [ 3.9108738899230957, 1.5318759679794312, 8.897294998168945 ], [ 5.253693103790283, 4.511650085449219, 4.265095233917236 ], [ 3.994154930114746, 4.418429851531982, 8.795720100402832 ], [ -0.887050986289978, 1.353922963142395, 6.4756760597229 ], [ 0.6445289850234985, 1.3607150316238403, 1.865360975265503 ], [ -0.9752399921417236, 4.352903842926025, 6.479497909545898 ], [ 0.4754660129547119, 4.355727195739746, 2.0466949939727783 ], [ 6.435360908508301, 5.875466823577881, 2.101386070251465 ], [ 5.112174034118652, 0.24436800181865692, 6.572515964508057 ], [ 6.50078010559082, 2.8462610244750977, 2.2188329696655273 ], [ 4.963521957397461, 3.103384017944336, 6.53076696395874 ], [ 0.3116469979286194, 5.751560211181641, 4.435932159423828 ], [ -0.8718839883804321, 5.805954933166504, 9.103370666503906 ], [ 0.30336201190948486, 2.744225025177002, 4.4164018630981445 ], [ -0.9176560044288635, 2.9589059352874756, 9.06505012512207 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4186630556184425173868657704063379964774759143279545280079462966703812389349477363860737238806479946458355334905355919917051739969803734399548831134567111
1
VASP
DFT-PBE
null
[ [ 0.258510023355484, -0.6938602328300476, -0.4919900894165039 ], [ -0.4115530848503113, -0.28821861743927, 0.8533239960670471 ], [ -0.5990249514579773, 0.3386242389678955, -0.4021989405155182 ], [ 0.5553460121154785, -0.2797159254550934, -0.3057921826839447 ], [ 0.6954898834228516, -0.4791359603404999, -0.6178964972496033 ], [ -0.3737473487854004, 0.24451610445976257, 0.12417937070131302 ], [ -0.22019800543785095, 0.18209247291088104, 0.14091093838214874 ], [ 0.1195015087723732, -0.2588905692100525, 0.6090688705444336 ], [ -0.17111122608184814, -0.03718839958310127, -0.36757615208625793 ], [ 0.4752035439014435, 0.7385279536247253, 0.16917556524276733 ], [ -0.4464097023010254, 0.05268866941332817, 0.27780500054359436 ], [ 0.035134028643369675, -0.20465341210365295, -0.1523088663816452 ], [ 0.24469301104545593, -0.4581435024738312, -0.6361641883850098 ], [ 0.0961550921201706, -0.37150686979293823, -0.6866470575332642 ], [ -0.4008837938308716, 0.454447478055954, -0.06062448024749756 ], [ -0.0929737314581871, 0.39028242230415344, 0.574386715888977 ], [ 1.0640339851379395, -0.342160701751709, -0.07706902921199799 ], [ 0.0873585194349289, -0.13980838656425476, -0.4377124309539795 ], [ 0.002920320024713874, 0.24211649596691132, -0.6559892296791077 ], [ -0.09297574311494827, 0.3484797477722168, -0.2494661957025528 ], [ 0.21581825613975525, 0.1329340934753418, 0.48179587721824646 ], [ -0.44964319467544556, 0.47326552867889404, 0.16147823631763458 ], [ 0.3196062445640564, -0.04704613983631134, 0.08377280831336975 ], [ 0.5442870259284973, -0.23864686489105225, -0.4724806547164917 ], [ 0.27887675166130066, -0.0033279499039053917, 0.2961106300354004 ], [ -1.0344464778900146, -0.1618085652589798, 0.9641841053962708 ], [ -0.1213652566075325, 0.39796799421310425, 0.11838395893573761 ], [ -0.30139800906181335, -0.4100983142852783, 0.7599467039108276 ], [ -0.12270142883062363, 0.011802960187196732, 0.0745868906378746 ], [ 0.08872073143720627, -0.05070460960268974, -0.27020931243896484 ], [ 0.0935879573225975, 0.51287841796875, -0.07904026657342911 ], [ -0.33719244599342346, -0.05540873110294342, 0.2740251421928406 ] ]
null
[ [ 1.6729949712753296, 0.43942299485206604, -10.021490097045898 ], [ 0.43942299485206604, 5.364744186401367, -0.9089329838752747 ], [ -10.021489143371582, -0.9089329838752747, 6.155641078948975 ] ]
true
null
null
-84.449532
null
0.640208
1.423346
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:33:06
4825527567779035242860924573211553349746601528299800684418577909667684025976772654822744944445904931198570513163550478325649921362602709417604849206968801
PO_4825527567779035242860924
{"materials-project-id": "mp-10597", "temperature": 315, "hash": "12125371373539392620484177675986181439536267581609580449775364043104365556564145989438289935191621476638138105568257359142784084669494018144587940715446536", "id": "MD_1212537137353939262048417"}
MD_1212537137353939262048417
null
[ "Ag_iter_all_Ag_iter2_3_mp-10597_elastic_B222_dist03_8_315_4" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
11117736798149378522726467235655691214413806003326342334196365246811663308753475722070812876325175572938034683077760281208755922964537011440391503012518313
CO_1111773679814937852272646
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0
Ag24
Ag
A
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
[ "Ag" ]
[ 1 ]
1
24
[ [ 6.151625156402588, 0, 0 ], [ -1.609537959098816, 4.887580871582031, 0 ], [ 2.5870590209960938, -1.6291919946670532, 14.409299850463867 ] ]
[ [ 4.0893988609313965, 1.3720450401306152, 0.4804930090904236 ], [ 2.4630939960479736, 0.40902000665664673, 7.842479228973389 ], [ 6.550938129425049, 2.3656539916992188, 14.054981231689453 ], [ 2.3468658924102783, 3.061856985092163, 6.606884002685547 ], [ 0.9766659736633301, 1.1538480520248413, 0.7242890000343323 ], [ 5.60207986831665, 0.45295700430870056, 7.781000137329102 ], [ 3.464108943939209, 2.1747019290924072, 13.96086311340332 ], [ 5.443840980529785, 2.963905096054077, 6.610334873199463 ], [ 2.3508639335632324, 3.5495710372924805, 1.9776959419250488 ], [ 0.6396769881248474, 2.844650983810425, 9.092193603515625 ], [ 2.580483913421631, 1.1051779985427856, 2.947490930557251 ], [ 6.890679836273193, 0.34723100066185, 10.19286060333252 ], [ -0.6413739919662476, 3.514143943786621, 1.9602940082550049 ], [ 4.007940769195557, 2.7686591148376465, 8.875465393066406 ], [ 5.577683925628662, 0.791575014591217, 3.191560983657837 ], [ 3.6827950477600098, 0.43331998586654663, 10.271844863891602 ], [ 1.1073729991912842, 0.6705620288848877, 5.330935001373291 ], [ 5.152087211608887, -0.08513499796390533, 12.688299179077148 ], [ 0.8653209805488586, 3.2970190048217773, 4.367520809173584 ], [ 5.3849921226501465, 2.594057083129883, 11.657718658447266 ], [ 3.8787100315093994, 0.8715140223503113, 5.670925140380859 ], [ 1.9591360092163086, 0.09833499789237976, 12.549591064453125 ], [ 4.125363826751709, 3.17165207862854, 4.296918869018555 ], [ 2.215437889099121, 2.76304292678833, 11.436582565307617 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3471592439702961374572969031997557060560032330805230157876339655153553299951394733717473635213391221832253543531966764871663848368416345065913632000824276
1
VASP
DFT-PBE
null
[ [ 0.06085672974586487, -0.34464702010154724, 1.0048593282699585 ], [ -0.5757032036781311, 0.16099056601524353, 0.2666044533252716 ], [ 0.2178163230419159, -0.10266464203596115, -0.15226846933364868 ], [ 0.04742616042494774, 0.08837439119815826, 0.5115000605583191 ], [ -0.11927328258752823, 0.5068623423576355, -0.2967793047428131 ], [ -0.08963119238615036, -0.1638953536748886, 0.043877728283405304 ], [ 0.1867426037788391, 0.018618280068039894, -0.19812045991420746 ], [ 0.5766708850860596, 0.43045929074287415, 0.21551255881786346 ], [ 0.11795327812433243, 0.6545456051826477, -0.3604724109172821 ], [ 0.4595373868942261, 0.10694055259227753, 0.0058839102275669575 ], [ 0.21069647371768951, -0.7971301078796387, 0.5212908983230591 ], [ -0.33678194880485535, -0.3503060042858124, 0.07250814139842987 ], [ 0.21007831394672394, -0.22892966866493225, -0.13307778537273407 ], [ -0.5943400263786316, 0.12173271924257278, 0.7561454176902771 ], [ -0.31243568658828735, 0.5116792321205139, -0.4953122138977051 ], [ 0.42876726388931274, -0.1784142106771469, 0.28636500239372253 ], [ -0.413379043340683, 0.0335359200835228, 0.47454309463500977 ], [ -0.13045358657836914, 0.38257837295532227, -0.24337026476860046 ], [ 0.236154243350029, 0.0783502385020256, -0.6888392567634583 ], [ -0.606753945350647, -0.1624889373779297, -0.7453223466873169 ], [ 0.4963122606277466, -0.7027110457420349, -1.0025863647460938 ], [ 0.6693843007087708, 0.08764953166246414, 0.593633234500885 ], [ -0.6435282826423645, 0.27327078580856323, -0.3490693271160126 ], [ -0.09650009870529175, -0.42416176199913025, -0.08630547672510147 ] ]
null
[ [ -1.734706997871399, 1.7292100191116333, 4.373645782470703 ], [ 1.7292100191116333, 3.901643991470337, -6.817621231079102 ], [ 4.373645782470703, -6.817621231079102, 12.056928634643555 ] ]
true
null
null
-63.18602
null
0.663337
1.321101
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:26:21
5520975349666439587737787848779755970210245493951478491533928921609673865985815443306804024846432558990826070827629463522738654559860681347294716796534515
PO_5520975349666439587737787
{"materials-project-id": "mp-989737", "temperature": 315, "hash": "1303153961966051304389306745161979687820769317562912431376859268627918911483247706423830849865130180564570440011238910665293369422487025390606993778282662", "id": "MD_1303153961966051304389306"}
MD_1303153961966051304389306
null
[ "Ag_iter_all_Ag_iter2_0_mp-989737_elastic_B222_dist03_7_315_2" ]
[ "DS_q4h7q8q0fnve_0" ]
2023-12-01T22:52:18
3416210324417477910826714674647936084230613335518168563267776960331667466520500727423833109329181815671073407876502587856530512511770298942882484650129784
CO_3416210324417477910826714
23-Single-Element-DNPs_RSCDD_2023-Ag
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Ag" ]
1
3,795
3,795
104,827
0
3,795
0
3,795
0
3,795
-40.812777
7,781.558174
0
2023-12-01T17:52:28
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/7cf58a2f
3938940090222256317111733741217524888628256684478029448602597292809705601036547133515339214611521546191650777367337278274175522512469735347507919045525440
DS_q4h7q8q0fnve_0
23-Single-Element-DNPs_RSCDD_2023-Ag__Andolina-Saidi__DS_q4h7q8q0fnve_0