Alexandria -- ColabFit
Collection
MD trajectory datasets from Alexandria in ColabFit format
•
4 items
•
Updated
Dataset Viewer
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000031163786654251882390
|
1000031163786654251882390203062356445156183682339392843293149481470509019839300720896541368184452945481557272441408246106603180588904525727112756933717113
| 2025-04-25T20:51:42
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -137.607949
|
[
[
0.04000737,
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0.03330667
],
[
-0.02740022,
0.02847347,
0.02768607
],
[
-0.05993773,
0.0142808,
-0.04121689
],
[
-0.02256141,
0.03802155,
-0.01151961
],
[
0.01475129,
-0.01424255,
-0.01818247
],
[
0.01783783,
0.02464049,
-0.03071286
],
[
-0.51420827,
-2.02002397,
1.17847174
],
[
1.63361599,
1.28745324,
1.17545637
],
[
-1.03259852,
1.83142132,
1.14968103
],
[
-1.76031298,
0.9975666,
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],
[
-2.10585034,
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-1.18378587
],
[
1.92924183,
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],
[
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],
[
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],
[
0.48895912,
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],
[
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0.73608655,
1.15123716
],
[
2.05647581,
0.15004569,
1.14789084
],
[
1.8336872,
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1.19390609
]
] |
[
[
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],
[
2.04332357,
-13.25499475,
-1.34542
],
[
-2.87024228,
-1.34542,
-9.20895641
]
] | false
| null | null | null | null | null | 2.419682
| 1.602006
| null |
CO_3503706628816354150311267
|
3503706628816354150311267453731972510202478953850985476163672279054250330664280729013766771742937558853732933792940807463196587656457474859123122651974362
|
7546219362725986602112960261992174200188905393223846722331766022816522578307614435125213133569212855511573099272280688103190959538482129758981580184713247
|
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],
[
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0
],
[
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]
] |
[
[
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[
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],
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],
[
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],
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[
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1.5430838841540513
],
[
1.9554018710576164,
9.1444074854058,
1.253248219623765
],
[
5.306403418230337,
5.294213612004828,
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],
[
1.6734717678589655,
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1.0056850018549122
],
[
9.674531078308586,
7.516477827320743,
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],
[
4.252849642542513,
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0.4641620326465802
],
[
4.2592193023565645,
7.1279766333088945,
2.633342616792227
],
[
3.59395336871958,
10.45249099190697,
2.4269694801044515
],
[
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10.559777848334805,
2.7191512566245897
],
[
6.205002766908164,
12.651409109226329,
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],
[
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7.367732103753527,
3.04593354915437
],
[
-0.15378566294247786,
6.668071968377345,
3.404147917508509
]
] |
[
true,
true,
true
] |
C6O12
|
CO2
|
A2B
|
[
"C",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019892__trajectory_0__frame_0"
] |
[
"alexandria_id:agm1000019892"
] |
data/MD/2466/MD_5525853109232524262292466.json
| null | null | null |
{"input": {"ENAUG": 644.873, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5525853109232524262292466761601122797171186802213847709218335040829556727242386612520618986306607579235784879216788411909010152415242978492881826685832019", "id": "MD_5525853109232524262292466"}
|
PO_1000029232312066469265184
|
10000292323120664692651846254886329486717788590402889203080153372519523223301668029564237741287300348973051058685171037689247044381123604897274524214971278
| 2025-04-25T20:51:44
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -44.33052
|
[
[
0.19143169,
-0.15147067,
-0.13105706
],
[
0.00743461,
-0.05760816,
0.08156441
],
[
-0.15602524,
-0.12972287,
-0.1262851
],
[
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-0.06798783,
-0.02362256
],
[
-0.00905263,
-0.47261026,
0.26638413
],
[
0.00209612,
-0.05668894,
-0.01039843
],
[
-0.02380376,
0.63804906,
0.02182016
],
[
0.00202838,
-0.08756634,
0.00845442
],
[
0.01375807,
0.34694113,
-0.00044286
],
[
-0.02661939,
0.03866489,
-0.0864171
]
] |
[
[
-0.5685513,
-0.01089107,
-0.01237106
],
[
-0.01089107,
-0.42817543,
0.09744308
],
[
-0.01237106,
0.09744308,
-0.56043968
]
] | false
| null | null | null | null | null | 0.638866
| 0.246086
| null |
CO_2758750106664146749190164
|
2758750106664146749190164909801314286361899637377569979303471897188147765493737501721258605503603993449712759150249097165213190821530218884910564602385755
|
4811194030629323793479585893652384470989589463062995045341489789684598926068800137548926472132029909950253085811250880947882060061604488120158183468112109
|
[
[
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],
[
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14.92092603,
0
],
[
0,
0,
9.14054885
]
] |
[
[
2.385856898082313,
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2.0023906954076915
],
[
4.283567277473713,
5.382651251203473,
0.69275854112196
],
[
6.230899910316878,
8.588000540399808,
1.951964024106523
],
[
6.268764956787875,
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6.42461025776042
],
[
4.3354935058719954,
9.56471645023281,
5.158596436964935
],
[
2.3309242601996982,
6.429241857634968,
6.348930717934891
],
[
4.274128517968571,
8.275191383480912,
8.318467812827494
],
[
4.349308224074399,
6.439210975943391,
3.74445691426859
],
[
4.310184412154962,
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5.98443369128186
],
[
4.303875423215604,
7.482960041221733,
1.5253244276638365
]
] |
[
true,
true,
true
] |
Cl8Mo2
|
Cl4Mo
|
A4B
|
[
"Cl",
"Mo"
] |
[
0.8,
0.2
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
42,
42
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019215__trajectory_0__frame_2"
] |
[
"alexandria_id:agm1000019215"
] |
data/MD/4528/MD_3813170988627304256764528.json
| null | null | null |
{"input": {"ENAUG": 392.427, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3813170988627304256764528821767879910174848526298700005312847948803287991156191448261041532304220797459673241273209385986275109521589914786541237152768289", "id": "MD_3813170988627304256764528"}
|
PO_1000066120429156606093874
|
10000661204291566060938749906655308707666650682997666618871141345865305250244796360294199495512111541114907372916224432878110197839102853610218727994362515
| 2025-04-25T20:51:44
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -109.36242
|
[
[
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0.00045165,
-0.00061754
],
[
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],
[
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],
[
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0.00046295
],
[
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0.00244579
],
[
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],
[
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[
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[
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[
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[
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[
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[
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0.00211582
],
[
0.00233281,
-0.00298234,
-0.0003321
]
] |
[
[
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[
0.02292296,
-2.54104493,
-0.03358521
],
[
0.02390604,
-0.03358521,
0.00048754
]
] | false
| null | null | null | null | null | 0.007712
| 0.00335
| null |
CO_2059817698296831456446370
|
2059817698296831456446370548809347517650912596052106377987807159937320323805446818409601146282831637221862505560330770153122900033022202849532763360442220
|
6965670597498458798546644375657735436046414122567223438490372684799462562661715472975506158301827736252857838762614178034081483822277789410231853766424618
|
[
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[
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[
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]
] |
[
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[
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],
[
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[
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12.3193951278672,
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[
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],
[
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10.833916346262258,
0.674540498499936
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[
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],
[
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2.7679114924329236
],
[
1.8975721998549586,
7.520741900527789,
2.737431281357724
]
] |
[
true,
true,
true
] |
Cr8Tl18
|
Cr4Tl9
|
A9B4
|
[
"Cr",
"Tl"
] |
[
0.3076923076923077,
0.6923076923076923
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 26
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018956__trajectory_0__frame_48"
] |
[
"alexandria_id:agm1000018956"
] |
data/MD/4529/MD_6290851362658298463314529.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6290851362658298463314529163895854025722083039849771096137585631420434352741580439155203783178776617122376768341265114447701872201299532502991850206086520", "id": "MD_6290851362658298463314529"}
|
PO_1000069511091057197518495
|
10000695110910571975184954031853827700851015464937649138248325587562600244252867388880823412198676124451244888278492965138979831751046987671931348749339737
| 2025-04-25T20:57:20
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -109.149969
|
[
[
0.00182557,
0.00057658,
-0.00181999
],
[
-0.00187381,
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0.00020406
],
[
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],
[
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],
[
0.00863105,
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0.00219021
],
[
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],
[
0.00082361,
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0.00041645
],
[
-0.00387209,
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0.00373934
],
[
0.00105953,
0.00074426,
0.00295659
],
[
0.00011719,
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0.00332107
],
[
0.00064693,
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],
[
0.00176195,
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],
[
0.00661273,
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0.00264067
],
[
0.00409837,
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0.00428838
],
[
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0.00328642
],
[
-0.00143641,
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],
[
-0.00504769,
0.00305614,
-0.00113597
],
[
-0.00411374,
-0.0089857,
-0.00234943
]
] |
[
[
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],
[
-0.00659428,
-0.76017057,
0.03205141
],
[
-0.00098371,
0.0320514,
-0.00054208
]
] | false
| null | null | null | null | null | 0.01771
| 0.006016
| null |
CO_5559649034456352341750760
|
5559649034456352341750760426610222570541958780444729248805108193431507726127855159449680848790311054950490472521923686136229194336905959476568530348341561
|
10021981260674601757768293973169374669935961900900696728968873042893334133195218202444226168254137805755420517090083179051949622732755295186129448048196621
|
[
[
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],
[
-9.20621758,
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0
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F12Mn6
|
F2Mn
|
A2B
|
[
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[
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9,
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25,
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data/MD/7145/MD_1085280347057696444307145.json
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PO_1000047957148273352757855
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| 2025-04-25T21:50:19
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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Cr4Te6
|
Cr2Te3
|
A3B2
|
[
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[
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0.6
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[
24,
24,
24,
24,
52,
52,
52,
52,
52,
52
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| 2
| 3
|
[
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1
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[
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[
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data/MD/4529/MD_6290851362658298463314529.json
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PO_1000076135716541839413912
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| 2025-04-25T21:54:47
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -27.529451
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[
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CO_6136604499967086900170101
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true
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O3Pd3
|
OPd
|
AB
|
[
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[
0.5,
0.5
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[
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8,
8,
46,
46,
46
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| 2
| 3
|
[
1,
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1
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[
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[
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data/MD/9478/MD_4856315457008499571649478.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4856315457008499571649478141796723078173707753460454401887537373731973919807705180990338451282787229907841816247367630033992142133327984999583069587969018", "id": "MD_4856315457008499571649478"}
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PO_1000093064965266696699274
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| 2025-04-25T21:54:48
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -56.445583
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[
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[
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CO_1259581001069444247192795
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[
true,
true,
true
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O6Pd6
|
OPd
|
AB
|
[
"O",
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[
0.5,
0.5
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[
8,
8,
8,
8,
8,
8,
46,
46,
46,
46,
46,
46
] | 12
| 2
| 3
|
[
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1,
1
] |
[
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] |
[
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data/MD/4896/MD_1036649243195626396734896.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10366492431956263967348966163444274387054552899951448408044841686812703956233256273169917392545193749545398757924880954676440816059184953854136539215138956", "id": "MD_1036649243195626396734896"}
|
PO_1000068802069082408299564
|
10000688020690824082995647469175481192898932597213112846813292445538766852174297408046974179576936726735921268180950777593601291504445145100160657620820477
| 2025-04-25T21:58:58
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -33.673116
|
[
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[
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| null | null | null | null | null | 7.540245
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CO_2816325904738203294104678
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[
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[
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[
true,
true,
true
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Cr2O3
|
Cr2O3
|
A3B2
|
[
"Cr",
"O"
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[
0.4,
0.6
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[
24,
24,
8,
8,
8
] | 5
| 2
| 3
|
[
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1,
1
] |
[
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[
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data/MD/7590/MD_3378657654435855326447590.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359869521649789202426205", "id": "MD_3378657654435855326447590"}
|
PO_1000044357710541147767584
|
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| 2025-04-25T22:03:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -26.242856
|
[
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[
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0
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[
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] | false
| null | null | null | null | null | 0.01007
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CO_5385554636488640045247174
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S3Sn3
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SSn
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AB
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[
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[
0.5,
0.5
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[
16,
16,
16,
50,
50,
50
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[
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data/MD/8632/MD_1155499946940177574898632.json
| null | null | null |
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PO_1000099901671834629929517
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -7.66819
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CO_6182094023325428598619466
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Cd2Se2
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CdSe
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AB
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[
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[
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0.5
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[
48,
48,
34,
34
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data/MD/8363/MD_9990119342736286189658363.json
| null | null | null |
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PO_1000043794829181400800009
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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[
0.00038747,
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| null | null | null | null | null | 0.019914
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CO_1202410719170098292683130
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F6La2
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F3La
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A3B
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[
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[
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[
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9,
9,
9,
9,
9,
57,
57
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data/MD/7145/MD_1085280347057696444307145.json
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PO_1000025613665711119443589
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| 2025-04-25T21:33:04
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -50.085136
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0
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[
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CO_1267461486967797492791364
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[
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true
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Bi6P6
|
BiP
|
AB
|
[
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[
0.5,
0.5
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[
83,
83,
83,
83,
83,
83,
15,
15,
15,
15,
15,
15
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/2840/MD_8973712764966596965752840.json
| null | null | null |
{"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8973712764966596965752840737538360916673942465978872040344650682636817121802418131253084588678040293004434235384818644712449783057054492289351556832732069", "id": "MD_8973712764966596965752840"}
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PO_1000015206276819731599641
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| 2025-04-25T21:37:35
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -49.805237
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[
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0
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0
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[
0,
0,
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| null | null | null | null | null | 0.073897
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CO_1026542539703675796131407
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[
5.082291878242991,
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4.0392765
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[
true,
true,
true
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Ir4Se6
|
Ir2Se3
|
A3B2
|
[
"Ir",
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[
0.4,
0.6
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[
77,
77,
77,
77,
34,
34,
34,
34,
34,
34
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/3710/MD_1623884074691294366073710.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 264.4175, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1623884074691294366073710996218548862447941595393624046299171594742791631439046613162566636665057619973088655456329181061399338157632852306795238805515015", "id": "MD_1623884074691294366073710"}
|
PO_1000061968285018379613992
|
10000619682850183796139929753813503899653843205410777338716600737921245166654953974909624246141454932415576560496790667928973827096698713509920622621967233
| 2025-04-25T21:37:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -21.084422
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[
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[
-0.0017703,
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0.00036592
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[
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0.00952455,
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0.01307129
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[
0.00541615,
0.01307125,
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] | false
| null | null | null | null | null | 0.007408
| 0.003518
| null |
CO_1223902352747791263047525
|
12239023527477912630475250539324925191056280369321082458376067102893922577654518903609803224519918167653472377348507381255804999251508857594352731073848946
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[
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[
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[
0,
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[
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] |
[
true,
true,
true
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Cu3Te3
|
CuTe
|
AB
|
[
"Cu",
"Te"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
52,
52,
52
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/4305/MD_5946050889833595246924305.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5946050889833595246924305308480558367196377816349023793450024966138134020269687594272209888726970431194533789509473846508987333086131967566930821604930317", "id": "MD_5946050889833595246924305"}
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PO_1000010129752851769551297
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| 2025-04-25T22:21:23
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_8117212616890634143657766
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MgTe
|
MgTe
|
AB
|
[
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[
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0.5
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52
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| 2
| 3
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data/MD/8619/MD_1122970155667355653318619.json
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PO_1000091971393763157553911
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| 2025-04-25T22:25:52
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DS_xnio123pebli_0
| 1
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VASP
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PBE
| -18.704814
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CO_4218628912007753718578870
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As2Sn3
|
As2Sn3
|
A3B2
|
[
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[
0.4,
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[
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50,
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50
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| 2
| 3
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data/MD/9126/MD_1268840630978774860649126.json
| null | null | null |
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PO_1000081108210107809919214
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| 2025-04-25T19:00:42
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_4023515891908525833679141
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true
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N8W4
|
N2W
|
A2B
|
[
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[
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[
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data/MD/7765/MD_1088296298161711784227765.json
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PO_1000025849178779213189363
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| 2025-04-25T19:00:42
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -17.910811
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CO_7055902935437448030726543
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[
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true,
true
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N2Sb2
|
NSb
|
AB
|
[
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[
0.5,
0.5
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[
7,
7,
51,
51
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| 2
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|
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1,
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1
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[
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[
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data/MD/6502/MD_2233418479632559210956502.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2233418479632559210956502411056434249535288109468301549139127510322725249837306405414000746428248360218570221596417249183706150548811996257438254028035334", "id": "MD_2233418479632559210956502"}
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PO_1000076526650349269641073
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| 2025-04-25T19:25:34
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -44.02153
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CO_5860139339833682689957479
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true,
true,
true
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Pb6Se6
|
PbSe
|
AB
|
[
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[
0.5,
0.5
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[
82,
82,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34
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| 2
| 3
|
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1
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[
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[
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data/MD/6932/MD_2793580931305194761726932.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 297.3075, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2793580931305194761726932228352270706110225226382414289710069991806201841855415396824169379186822784599008216864155606756723695441691495974596605748815561", "id": "MD_2793580931305194761726932"}
|
PO_1000009363589377746067813
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| 2025-04-25T19:33:59
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -33.99855
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CO_7534827583414162917234565
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PO_1000020957098132223839856
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DS_xnio123pebli_0
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DS_xnio123pebli_0
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data/MD/0114/MD_6403666390657652345430114.json
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PO_1000056937445644733979267
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| 2025-04-25T19:50:43
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DS_xnio123pebli_0
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P9Tm9
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PTm
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data/MD/6347/MD_3215301675086442301626347.json
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PO_1000021348902521535375586
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| 2025-04-25T16:32:19
|
DS_xnio123pebli_0
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VASP
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PBE
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[
true,
true,
true
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Cs4Te2
|
Cs2Te
|
A2B
|
[
"Cs",
"Te"
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[
0.6666666666666666,
0.3333333333333333
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[
55,
55,
55,
55,
52,
52
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/1346/MD_4751989857804627534691346.json
| null | null | null |
{"input": {"ENAUG": 407.933, "ENMAX": 275.3975, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4751989857804627534691346145748111742478796988007631891759112350587270572040604753846408570121617268361555667447409436337911350219198324845531496277911305", "id": "MD_4751989857804627534691346"}
|
PO_1000000322046196505041733
|
10000003220461965050417331381925132752416059156774417724968750170579859960740255709522901425650549833633081115080613388029598490619125701032092163525492472
| 2025-04-25T16:40:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -13.785125
|
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0.0014749,
0
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[
0.0080436,
0.00280703,
0
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[
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0
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[
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0
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[
0.01021343,
-0.16297165,
0
],
[
0,
0,
-0.01286957
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| null | null | null | null | null | 0.008627
| 0.006241
| null |
CO_1242956005647220448114299
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12429560056472204481142994015647571821527181104176958706684527874846642022210064472759681784768776078156451208318575298089113745413184702895614333096865208
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0
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[
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0
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[
0,
0,
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[
true,
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CeTe2
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CeTe2
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A2B
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[
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[
0.3333333333333333,
0.6666666666666666
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[
58,
52,
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[
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data/MD/8015/MD_8241394555785959136888015.json
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PO_1000062816286622979595677
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| 2025-04-25T17:04:24
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -68.519872
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CO_9009619996553458406419647
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[
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true
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Fe6O6
|
FeO
|
AB
|
[
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[
0.5,
0.5
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[
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8
] | 12
| 2
| 3
|
[
1,
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1
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[
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[
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data/MD/5013/MD_2477569314207001681355013.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2477569314207001681355013097707224732721572538081822314511608705339632344245165979400589396567850955661672248195693982640843752328702754797619816279140619", "id": "MD_2477569314207001681355013"}
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PO_1000082831996053532835492
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| 2025-04-25T17:04:24
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -51.301397
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0,
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0
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[
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0,
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CO_1012068161185189618895839
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[
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true
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Mn4P4
|
MnP
|
AB
|
[
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[
0.5,
0.5
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[
25,
25,
25,
25,
15,
15,
15,
15
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/0512/MD_1158993547485452292980512.json
| null | null | null |
{"input": {"ENAUG": 569.085, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 16]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11589935474854522929805129488947708396666771855067779082818572390450599500122090628154995468173768687718458055954792349914660797965566187927211086726569154", "id": "MD_1158993547485452292980512"}
|
PO_1000097485264611386590521
|
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| 2025-04-25T17:04:24
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -15.199469
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[
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[
0,
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0
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[
0,
0,
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| null | null | null | null | null | 0.005538
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CO_1088063890274758753439134
|
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[
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[
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4.364241153557561,
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[
true,
true,
true
] |
O2Pd2
|
OPd
|
AB
|
[
"O",
"Pd"
] |
[
0.5,
0.5
] |
[
8,
8,
46,
46
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/7590/MD_3378657654435855326447590.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359869521649789202426205", "id": "MD_3378657654435855326447590"}
|
PO_1000044808946219715966496
|
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| 2025-04-25T18:10:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -9.817104
|
[
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0.00126509,
0.00098973,
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[
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[
0.00051044,
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[
0.00051263,
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[
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[
0.00098824,
-0.10002574,
-0.00011458
],
[
0.00080909,
-0.00011459,
0.01771107
]
] | false
| null | null | null | null | null | 0.002324
| 0.001629
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CO_1127855842262309153592789
|
11278558422623091535927897317354295180774667087183407985457499389628396462854517943231389508713454475906134413371295118472013123931138852697923868326279974
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|
[
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[
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0
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[
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[
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[
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[
true,
true,
true
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I3Sb
|
I3Sb
|
A3B
|
[
"I",
"Sb"
] |
[
0.75,
0.25
] |
[
53,
53,
53,
51
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000015070__trajectory_0__frame_14"
] |
[
"alexandria_id:agm1000015070"
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data/MD/3861/MD_5278363028349609800583861.json
| null | null | null |
{"input": {"ENAUG": 380.513, "ENMAX": 219.55875, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5278363028349609800583861760330859729588324736670997913766045912944106659140175466469478716916317613412557043738443390914237181500747056927122557085078803", "id": "MD_5278363028349609800583861"}
|
PO_1000019862607163374788306
|
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| 2025-04-25T18:27:05
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -100.850589
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[
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DS_xnio123pebli_0
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Co4O6
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Co2O3
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A3B2
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[
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data/MD/7591/MD_1339236999956634485047591.json
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DS_xnio123pebli_0
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VASP
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PBE
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N18Pd14
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N9Pd7
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A9B7
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[
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data/MD/6727/MD_9896499142795564955986727.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "989649914279556495598672799380992466482936026094553340969507482085476869468828014982860952157652490626908167605235414343794285295590105359868442543875078", "id": "MD_9896499142795564955986727"}
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PO_1000050248943270004051435
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| 2025-04-25T20:35:27
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DS_xnio123pebli_0
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VASP
|
PBE
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Ag6Cl6
|
AgCl
|
AB
|
[
"Ag",
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[
0.5,
0.5
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[
47,
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data/MD/1652/MD_8790480957135511808061652.json
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{"input": {"ENAUG": 412.496, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8790480957135511808061652897476150851481604757629129540156757530984276545597968019423332111299441044316605441889725915052592585526316804536549352728086853", "id": "MD_8790480957135511808061652"}
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PO_1000078301282626643246902
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| 2025-04-25T20:45:06
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
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[
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Mg6Se6
|
MgSe
|
AB
|
[
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[
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[
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data/MD/6375/MD_8142673200943531346306375.json
| null | null | null |
{"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8142673200943531346306375661425745562310663582845959278432287484491728552623649728457740202222807007186808731354320815882632676806013972046780204429740139", "id": "MD_8142673200943531346306375"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., and Marques, M. A. L. Alexandria geometry optimization paths PBE 1D. ColabFit, 2025. https://doi.org/10.60732/12246d46
Cite this dataset
Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., and Marques, M. A. L. Alexandria geometry optimization paths PBE 1D. ColabFit, 2025. https://doi.org/10.60732/12246d46This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_xnio123pebli_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Alexandria geometry optimization paths PBE 1D
Description
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PBE, PBEsol and SCAN methods. This dataset represents the geometry optimization paths for 1D crystal structures from Alexandria calculated using PBE methods.
Dataset authors
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques
Publication
https://doi.org/10.1002/adma.202210788
Original data link
https://alexandria.icams.rub.de/
License
CC-BY-4.0
Number of unique molecular configurations
614833
Number of atoms
6062475
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Te, Ti, Tl, Tm, V, W, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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