Alexandria -- ColabFit
Collection
MD trajectory datasets from Alexandria in ColabFit format
•
4 items
•
Updated
Datasets:
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_1000859571701017344306112
|
10008595717010173443061120339862712871187940717182683479458366114334214568119285262286192688723734113679989275854430696433656731089995105509851092357702071
| 2025-04-29T18:01:33
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -31.334486
|
[
[
0.01951533,
-0.0098637,
-0.00081629
],
[
0.01951533,
0.0098637,
0.00081629
],
[
-0.01951533,
0.0098637,
0.00081629
],
[
-0.01951533,
-0.0098637,
-0.00081629
],
[
0,
-0.02574739,
0.02498732
],
[
0,
0.02574739,
-0.02498732
],
[
0,
-0.01944108,
-0.02358206
],
[
0,
0.01944108,
0.02358206
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.16872179,
0,
0
],
[
0,
-0.30388721,
-0.23842918
],
[
0,
-0.23842954,
-0.46205624
]
] | false
| null | null | null | null | null | 0.035879
| 0.022041
| null |
CO_1067489970217616026280776
|
10674899702176160262807765506458966948822138418519591201248313808690609747272080334829603287451355593114181493506508908118885612748248436085171051724989152
|
9515020526882789808408161393580935299629255619975182323912628946252730899749345945640499584107875031879797370380914964529477164586874916456921129574436495
|
[
[
8.25574583,
0,
0
],
[
0,
6.35514396,
0
],
[
0,
0,
17.69822548
]
] |
[
[
4.981519593103208,
5.057494550326034,
10.302240940491568
],
[
0.853643540919792,
2.586518679555677,
7.395917286251609
],
[
3.274227062471376,
2.5865205860988647,
7.395914277553278
],
[
7.402101463505626,
5.057496520420661,
10.302238285757747
],
[
2.0639364575,
0.11691704511523081,
10.29547331605027
],
[
6.191804831839794,
1.1719593425277144,
7.402854636675259
],
[
2.0639364575,
4.346143649488398,
8.970825206448508
],
[
6.1918129224707075,
3.2978583317885044,
8.727336559939765
],
[
0,
0.644454177008532,
8.849163533907127
],
[
4.127872915,
0.644454177008532,
8.849163533907127
]
] |
[
true,
true,
true
] |
Ag4Se6
|
Ag2Se3
|
A3B2
|
[
"Ag",
"Se"
] |
[
0.4,
0.6
] |
[
34,
34,
34,
34,
34,
34,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aab_002__id_agm2000014682__trajectory_0__frame_62"
] |
[
"alexandria_id:agm2000014682"
] |
data/MD/9543/MD_6305179250482663127279543.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 312.3075, "PREC": "high", "kpoints": [5, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6305179250482663127279543256140880830650364241988778427393136987467790382539644230399272290638719596660901373279898947808621124925317436067384388483852823", "id": "MD_6305179250482663127279543"}
|
PO_1000885228264105433150681
|
1000885228264105433150681782404049335119838428100810829230763391012461323150595656199514551996478570554199391518400602185111198338418297075111808951030667
| 2025-04-29T18:01:46
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -47.241491
|
[
[
-0.00374692,
-0.00096794,
-0.00035867
],
[
-0.00374692,
-0.00096794,
-0.00035867
],
[
0.00149048,
0.00264221,
0.00084391
],
[
0.00149048,
0.00264221,
0.00084391
],
[
-0.00028692,
-0.00256843,
0.00030503
],
[
-0.00026119,
-0.00266085,
-0.00031218
],
[
-0.00028692,
-0.00256843,
0.00030503
],
[
-0.00026119,
-0.00266085,
-0.00031218
],
[
0.00280455,
0.003555,
-0.00047809
],
[
0.00280455,
0.003555,
-0.00047809
]
] |
[
[
-0.00457033,
-0.00329034,
-0.00029882
],
[
-0.00329033,
0.00008948,
0.00060382
],
[
-0.00029891,
0.0006038,
-0.50521521
]
] | false
| null | null | null | null | null | 0.004553
| 0.003377
| null |
CO_1193190798965680994505599
|
11931907989656809945055999210281638285206373687868647153519081304625088777346129943953082707228520052009397042042469449142698969644973301088632479917714359
|
2179624534028623739827949186272683239554543224362227855071550899236713075598422347822651374478961001282558622635150750288018335988030488923924315178844437
|
[
[
17.7996662,
0.49156485,
0
],
[
2.28121449,
2.96883344,
0
],
[
0,
0,
18.82317454
]
] |
[
[
13.954089610152112,
1.5201700427842497,
9.411803736507212
],
[
6.194863627280236,
2.758804624836297,
9.411803548275465
],
[
17.08240937708915,
1.4748143082318046,
9.410818155088297
],
[
9.323183325780837,
2.7134488012188482,
9.410818155088297
],
[
15.11802200480346,
0.6268262922355077,
11.32295547042631
],
[
15.117379041330226,
0.6273707856871512,
7.49978124253389
],
[
7.35879610417917,
1.8654605278588385,
11.3229558468898
],
[
7.358153505700255,
1.8660054963238328,
7.499781430765636
],
[
11.42125435116889,
1.1046187593872308,
9.412577745444294
],
[
3.6620277385579536,
2.343252975347968,
9.412577180749059
]
] |
[
true,
true,
true
] |
Cd2Nb2Se6
|
CdNbSe3
|
A3BC
|
[
"Cd",
"Nb",
"Se"
] |
[
0.2,
0.2,
0.6
] |
[
41,
41,
48,
48,
34,
34,
34,
34,
34,
34
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_001__id_agm2000068131__trajectory_2__frame_0"
] |
[
"alexandria_id:agm2000068131"
] |
data/MD/2250/MD_7573963125768401557562250.json
| null | null | null |
{"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [2, 11, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7573963125768401557562250382876048216190532828701082824343544552479287349956913223700428810345171154752533428910489854124668053609413522001344382696513729", "id": "MD_7573963125768401557562250"}
|
PO_1000860878174961854154138
|
1000860878174961854154138105477741831112876087217374061366064221959951913946373847183003453870029880866827419227628695165948964625445058453552567872146637
| 2025-04-29T18:01:48
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -51.133089
|
[
[
-0.10541551,
0.03575406,
-0.17044955
],
[
-0.10541551,
-0.03575406,
0.17044955
],
[
-0.10541551,
0.03575406,
-0.17044955
],
[
-0.10541551,
-0.03575406,
0.17044955
],
[
0.06709004,
0,
0
],
[
0.06709004,
0,
0
],
[
1.05273145,
0,
0
],
[
1.05273145,
0,
0
],
[
-0.21054364,
-0.12155293,
-0.18602852
],
[
-0.21054365,
0.12155292,
0.18602852
],
[
-0.21054364,
-0.12155293,
-0.18602852
],
[
-0.21054365,
0.12155292,
0.18602852
],
[
-0.48790318,
0,
0
],
[
-0.48790318,
0,
0
]
] |
[
[
0.55888184,
6e-8,
3e-8
],
[
6e-8,
-1.60727114,
-0.6971912
],
[
3e-8,
-0.69719119,
-4.86691267
]
] | false
| null | null | null | null | null | 1.052731
| 0.375303
| null |
CO_2652895230721372307563994
|
265289523072137230756399451010437947476851488176209588406669368211536055334757683780679152554015519853926156881171594914875541588290074205132083072235940
|
10344779805817801224129253091299642151650518215341409987388033136563898685060008016266645249128143440989001706180942726085511695116709778327833606081298678
|
[
[
9.81472247,
4e-8,
0
],
[
-2.6e-7,
6.61298439,
0
],
[
0,
0,
21.53197791
]
] |
[
[
1.8242780934580412,
4.419102291880278,
14.042381272336796
],
[
1.8242780954753266,
4.367793534724989,
7.489596637663201
],
[
6.731635434421659,
1.1126144153201147,
14.04238062637746
],
[
6.731635338292076,
1.0612965983762117,
7.489597068302759
],
[
3.0433241713671375,
1.0869556240761016,
10.76598873968022
],
[
7.950686159692165,
4.393447706816418,
10.765989170319779
],
[
8.98914546532807,
1.086955053139761,
10.765989170319779
],
[
4.08178223553078,
4.393447757178506,
10.765988955
],
[
0.11800755509243009,
1.398068554779475,
12.9657576150622
],
[
0.11800757955620969,
0.7758431985671653,
8.566220294937798
],
[
5.025368365650678,
4.70456275367479,
12.96575567718419
],
[
5.025368390114634,
4.082332900633096,
8.566222232815809
],
[
6.72071989368824,
1.0869556390633648,
10.76598873968022
],
[
1.8133569583326523,
4.393447615673827,
10.765989170319779
]
] |
[
true,
true,
true
] |
Ir2Rb6Se6
|
IrRb3Se3
|
A3B3C
|
[
"Ir",
"Rb",
"Se"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
37,
37,
37,
37,
37,
37,
77,
77,
34,
34,
34,
34,
34,
34
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aac_001__id_agm2000068179__trajectory_0__frame_26"
] |
[
"alexandria_id:agm2000068179"
] |
data/MD/8844/MD_7169797600026345190008844.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 275.0275, "PREC": "high", "kpoints": [4, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "71697976000263451900088443075268804887398769232029504224593866721626189347707009678448124356213351169029880536375408969613622187497450410200445468483109", "id": "MD_7169797600026345190008844"}
|
PO_1000869873205769805254733
|
10008698732057698052547337082954617474235948413693738689701377232167038399689971028755476984512859484991134306440184821713415759013011951621148898049674837
| 2025-04-29T18:13:44
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -38.006798
|
[
[
0,
0,
0.01705419
],
[
0,
0,
0.01705419
],
[
-0.67098673,
-0.38020746,
-0.00568473
],
[
0.66476269,
-0.39098783,
-0.00568473
],
[
0.00622405,
0.77119529,
-0.00568473
],
[
0.00622405,
-0.77119529,
-0.00568473
],
[
-0.67098673,
0.38020746,
-0.00568473
],
[
0.66476269,
0.39098783,
-0.00568473
]
] |
[
[
-0.28134825,
0,
0
],
[
0,
-0.28134825,
0
],
[
0,
0,
-2.30967261
]
] | false
| null | null | null | null | null | 0.771241
| 0.582695
| null |
CO_7556747302637444177981889
|
7556747302637444177981889992461400309390170559491996762322057478633228459376716168331928835664102409360210489382100354453185041486866881629519370374947544
|
1784506558334002478513860307021414717663065721014597600587503548546893549871104668703089541093036288149316493505922786875050801518644943427433239384669563
|
[
[
6.88534579,
0,
0
],
[
-3.4426729,
5.96288437,
0
],
[
0,
0,
15.17769239
]
] |
[
[
-3.776006263223053e-8,
3.975256266542948,
10.331668001120308
],
[
3.442672927760062,
1.987628103457052,
10.331668001120308
],
[
5.649763876870841,
1.4092683305211748,
6.674572209034256
],
[
2.8400017417484684,
4.188204880173918,
6.674572209034256
],
[
1.8382524072728401,
0.3654113381914389,
6.674572209034256
],
[
-1.604419252752108,
5.597473389581624,
6.67457236081118
],
[
2.2070910136609703,
4.553616218365356,
6.674572209034256
],
[
-0.6026710479475543,
1.7746791916818643,
6.674572209034256
]
] |
[
true,
true,
true
] |
H6Eu2
|
EuH3
|
A3B
|
[
"Eu",
"H"
] |
[
0.25,
0.75
] |
[
63,
63,
1,
1,
1,
1,
1,
1
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aab_001__id_agm2000001240__trajectory_0__frame_99"
] |
[
"alexandria_id:agm2000001240"
] |
data/MD/9988/MD_6174479205934105463399988.json
| null | null | null |
{"input": {"ENAUG": 549.628, "ENMAX": 312.5, "PREC": "high", "kpoints": [6, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6174479205934105463399988891653720192848787608015735912606998535040138839860370161452927123152867318147671195545738506720860457799179197597337683679212257", "id": "MD_6174479205934105463399988"}
|
PO_1000862627233006344250189
|
10008626272330063442501890577056463144139962486898271215563497310101014907495156535100685679529102439709929602712375798126924147578179973213908363478431070
| 2025-04-29T18:13:48
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -31.422386
|
[
[
0.00178956,
-0.09912544,
0.24038867
],
[
0.14787863,
-0.00075084,
0.0620741
],
[
-0.15142665,
-0.01766619,
0.04485578
],
[
-0.01138723,
0.20454466,
-0.1209575
],
[
-0.01530678,
-0.12266065,
-0.24776238
],
[
0.0179502,
-0.12318188,
-0.24391932
],
[
0.01062329,
0.26531948,
-0.05744618
],
[
-0.00012104,
-0.10647914,
0.32276683
]
] |
[
[
-1.88622033,
0.02597277,
-0.0399569
],
[
0.02597271,
-0.45232496,
-1.15823887
],
[
-0.03995699,
-1.15823888,
-3.98738657
]
] | false
| null | null | null | null | null | 0.339877
| 0.24744
| null |
CO_1137832121069698805473275
|
11378321210696988054732758731485004358153919330615684723867710328100418169320203052620410329880909143820550473250544146641851612056155183243924204078636024
|
1493564623398405310334326852357790555911442147104742821127532958314938959682339929799372134013201370577151706590721478719608743910623603700248779497239312
|
[
[
9.50337384,
0.00248443,
0
],
[
-0.0051164,
4.06096689,
0
],
[
0,
0,
18.50669609
]
] |
[
[
9.489671593332831,
1.933556723461252,
9.22963097369282
],
[
2.3098108915112574,
3.8880218844954455,
8.940187727380907
],
[
7.16781910191146,
3.895088277046117,
8.967299111817955
],
[
4.741062888785161,
1.030192744566162,
9.756402054926323
],
[
7.564067577982332,
1.8883211461334228,
10.949530602518234
],
[
1.9221295762440527,
1.885273505095853,
10.933808608988896
],
[
4.742563860699473,
3.049516938466363,
7.758245922374521
],
[
9.48370405950777,
3.9906647716982993,
7.49167917323338
]
] |
[
true,
true,
true
] |
Ag3ReTe4
|
Ag3ReTe4
|
A4B3C
|
[
"Ag",
"Re",
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PO_1000832222641097340051046
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| 2025-04-29T18:04:32
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DS_6pieq95jrqpn_0
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VASP
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PBE
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GeSTe
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ABC
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PO_1000845834680780602064300
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| 2025-04-29T18:04:37
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DS_6pieq95jrqpn_0
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VASP
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PBE
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CoI3
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CoI3
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A3B
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[
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data/MD/7863/MD_1235606474523328444197863.json
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PO_1000810989595033609881087
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Re3S8
|
Re3S8
|
A8B3
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[
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data/MD/0750/MD_6865132792514800387940750.json
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PO_1000858399310975746436814
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| 2025-04-29T17:44:34
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_6112723088357044947581930
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Br6Tm2
|
Br3Tm
|
A3B
|
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[
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[
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69,
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35,
35,
35,
35,
35
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data/MD/5213/MD_3922541186655096977965213.json
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PO_1000823581532625425727254
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| 2025-04-29T18:22:58
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_3045619595559771593858627
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true
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Br6NiPd2
|
Br6NiPd2
|
A6B2C
|
[
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[
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| 3
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data/MD/3528/MD_3141650528768719518573528.json
| null | null | null |
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PO_1000896878548333216632422
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| 2025-04-29T17:53:19
|
DS_6pieq95jrqpn_0
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VASP
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PBE
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CO_3119398599413357447865505
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DS_6pieq95jrqpn_0
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A2BC
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PO_1000868223185927795258858
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DS_6pieq95jrqpn_0
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Ag14P10
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Ag7P5
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A7B5
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PO_1000849426585443671746253
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DS_6pieq95jrqpn_0
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VASP
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PBE
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In2MgSe2
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In2MgSe2
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A2B2C
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data/MD/5119/MD_5694162386367121942905119.json
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PO_1000866670178324216692590
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| 2025-04-29T18:52:13
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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Br7Tl5
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Br7Tl5
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A7B5
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data/MD/0891/MD_9551862161492980013990891.json
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PO_1000887619311471044755431
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DS_6pieq95jrqpn_0
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VASP
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PBE
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CO_9772810515593076322744361
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BrTl3
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A3B
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DS_6pieq95jrqpn_0
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CoN2Pb2
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A2B2C
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data/MD/3510/MD_1186062265772414900653510.json
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PO_1000810960764885641742214
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DS_6pieq95jrqpn_0
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Bi2Ca2I10
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BiCaI5
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A5BC
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data/MD/3210/MD_1160962391387831718233210.json
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PO_1000835432685797636376928
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DS_6pieq95jrqpn_0
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PBE
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Co2P4Yb2
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CoP2Yb
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A2BC
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data/MD/7589/MD_4873918526157420034437589.json
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PO_1000803728392926198528499
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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Cu6P4Sm2
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Cu3P2Sm
|
A3B2C
|
[
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[
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data/MD/9348/MD_4779219866480785746549348.json
| null | null | null |
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PO_1000857439639290305212083
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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DS_6pieq95jrqpn_0
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Dy2P6Pb6
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DyP3Pb3
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A3B3C
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DS_6pieq95jrqpn_0
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A2BC
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data/MD/5322/MD_1299381602561948686745322.json
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DS_6pieq95jrqpn_0
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O9Rh4
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O9Rh4
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A9B4
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| 2
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data/MD/4829/MD_3187977810936997039814829.json
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PO_1000820321348459924129364
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| 2025-04-29T17:53:25
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DS_6pieq95jrqpn_0
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VASP
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PBE
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As3MoYb
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As3MoYb
|
A3BC
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data/MD/6986/MD_7728627643526549578956986.json
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PO_1000853159241289553818799
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| 2025-04-29T17:53:00
|
DS_6pieq95jrqpn_0
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VASP
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PBE
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Cr7N8
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Cr7N8
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A8B7
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data/MD/3510/MD_1186062265772414900653510.json
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PO_1000881666835111100563115
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DS_6pieq95jrqpn_0
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VASP
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PBE
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I6N4Rh6
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I3N2Rh3
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A3B3C2
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data/MD/0861/MD_3805264899900039405840861.json
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PO_1000839901443945208241566
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| 2025-04-29T17:44:59
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DS_6pieq95jrqpn_0
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VASP
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PBE
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AgAs3Cr
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AgAs3Cr
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A3BC
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[
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[
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33
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| 3
| 3
|
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1
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data/MD/7958/MD_1080263706380460638187958.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [9, 8, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10802637063804606381879589662570174870125894802231250413040070508652650835029429334031768778472114808741098470934604908421662664191902377293645712688126116", "id": "MD_1080263706380460638187958"}
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PO_1000815306582375427798665
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| 2025-04-29T18:58:21
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_1097465386356327995306450
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Ca2Na6
|
CaNa3
|
A3B
|
[
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[
0.25,
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[
11,
11,
11,
11,
11,
11,
20,
20
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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/0471/MD_1201939476434340025730471.json
| null | null | null |
{"input": {"ENAUG": 420.852, "ENMAX": 333.2325, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12019394764343400257304715086592944878296343832048454239367022130566411451627427535352216143442312372506699458484688245402001517168100753855384107666344105", "id": "MD_1201939476434340025730471"}
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PO_1000876891156294175868315
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| 2025-04-29T18:58:08
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -31.737839
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CO_3816337261485556210933115
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true
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Ag3As3Hf
|
Ag3As3Hf
|
A3B3C
|
[
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[
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[
72,
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47,
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33
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| 3
| 3
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[
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[
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data/MD/9905/MD_1059250047186707588219905.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 312.3075, "PREC": "high", "kpoints": [7, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10592500471867075882199057077467480341675179695314455607998280714128982689059134308041544694353649745529743289615949506376478399894086243072224054169791715", "id": "MD_1059250047186707588219905"}
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PO_1000847467316485024415808
|
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| 2025-04-29T19:05:59
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -68.273728
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Be6Ni2P6
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Be3NiP3
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A3B3C
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data/MD/6005/MD_1216432250692935020786005.json
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PO_1000829725042099785138320
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Br2IRu
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Br2IRu
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A2BC
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[
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[
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data/MD/2537/MD_7638352089239947297912537.json
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PO_1000810100784061261811891
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| 2025-04-29T17:43:14
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DS_6pieq95jrqpn_0
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VASP
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PBE
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true
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In2N2
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InN
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AB
|
[
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[
0.5,
0.5
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[
49,
49,
7,
7
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| 3
|
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1
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data/MD/9197/MD_1007211010393377996129197.json
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PO_1000823748305320615482034
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| 2025-04-29T17:43:13
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_1269296173989061869474974
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true
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Cl6Ho2
|
Cl3Ho
|
A3B
|
[
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[
0.75,
0.25
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[
67,
67,
17,
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17,
17,
17,
17
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1
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data/MD/3271/MD_4297235317502317914813271.json
| null | null | null |
{"input": {"ENAUG": 356.192, "ENMAX": 350.0, "PREC": "high", "kpoints": [4, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4297235317502317914813271280155398444711006513472681700532367520935465535925737606412552993284742700557205350786648096188408051826260749996975323990480946", "id": "MD_4297235317502317914813271"}
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PO_1000877018774423009805631
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| 2025-04-29T18:36:40
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_1157997695527339104936011
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true
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Cl4I4Zr2
|
Cl2I2Zr
|
A2B2C
|
[
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[
0.4,
0.4,
0.2
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[
40,
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53,
53,
53,
53,
17,
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17,
17
] | 10
| 3
| 3
|
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1
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[
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[
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data/MD/0200/MD_1029483912638857604340200.json
| null | null | null |
{"input": {"ENAUG": 370.139, "ENMAX": 350.0, "PREC": "high", "kpoints": [4, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10294839126388576043402006651489732613775523835909300589506707015916555503174445698334479632196487310814993807656497842183166968712880520785647215439470553", "id": "MD_1029483912638857604340200"}
|
PO_1000873955794960955749389
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| 2025-04-29T18:36:34
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -44.00734
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CO_8946460548822666347240603
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true
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Cl2F6Ge2
|
ClF3Ge
|
A3BC
|
[
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"F",
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[
0.2,
0.6,
0.2
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[
32,
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17,
17,
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9,
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9,
9,
9
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| 3
| 3
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data/MD/1671/MD_2734474053304275093231671.json
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PO_1000835161937239646057509
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| 2025-04-29T18:37:27
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_4248418202197697017181318
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Ag2Hg3Te4
|
Ag2Hg3Te4
|
A4B3C2
|
[
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[
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[
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47,
80,
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80,
52,
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52
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[
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data/MD/0681/MD_1197377612656803034340681.json
| null | null | null |
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PO_1000812747785512272256985
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| 2025-04-29T19:14:55
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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CO_9310925095120506650119788
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Cl6Re2S2
|
Cl3ReS
|
A3BC
|
[
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[
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0.2,
0.2
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[
75,
75,
16,
16,
17,
17,
17,
17,
17,
17
] | 10
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/3893/MD_1211636676735288230293893.json
| null | null | null |
{"input": {"ENAUG": 370.28, "ENMAX": 350.0, "PREC": "high", "kpoints": [3, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1211636676735288230293893637523896179394345909723911852271700699624435463338728538340478450346560163913475351663107860850301569331543308239117035846072194", "id": "MD_1211636676735288230293893"}
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PO_1000870814598429980984724
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| 2025-04-29T18:07:01
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_8437505294638117772472298
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[
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true,
true
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Bi2Cu6
|
BiCu3
|
A3B
|
[
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[
0.25,
0.75
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[
29,
29,
29,
29,
29,
29,
83,
83
] | 8
| 2
| 3
|
[
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1
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[
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[
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data/MD/0094/MD_4092258851414643382220094.json
| null | null | null |
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|
PO_1000868623276961111994254
|
10008686232769611119942542034012339107407434258772441198723668386056416830616316730509175999846661709433539586233563039456273005012611465668488622714712901
| 2025-04-29T19:15:15
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -26.372931
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[
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CO_1054036213345233792163902
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true,
true,
true
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As3CdRe
|
As3CdRe
|
A3BC
|
[
"As",
"Cd",
"Re"
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[
0.6,
0.2,
0.2
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[
48,
75,
33,
33,
33
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| 3
| 3
|
[
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1
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[
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[
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data/MD/1079/MD_5788675425548011997541079.json
| null | null | null |
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|
PO_1000824657958290193228925
|
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| 2025-04-29T17:45:43
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -36.762214
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[
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[
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0
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[
0,
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CO_3792845266900795099060672
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[
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[
true,
true,
true
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Br6Li4Tl2
|
Br3Li2Tl
|
A3B2C
|
[
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[
0.5,
0.3333333333333333,
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[
3,
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3,
3,
81,
81,
35,
35,
35,
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35,
35
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| 3
| 3
|
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[
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[
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] |
data/MD/5818/MD_1013934000644779081775818.json
| null | null | null |
{"input": {"ENAUG": 503.852, "ENMAX": 339.56125, "PREC": "high", "kpoints": [13, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10139340006447790817758180445850679401053330437098586303584256791952414271920751578294397570625208188406963522265809377062464315631962574832082073952893358", "id": "MD_1013934000644779081775818"}
|
PO_1000841461906183825293986
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| 2025-04-29T18:07:02
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -15.887223
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CO_1264162246231847440430360
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B2I3
|
B2I3
|
A3B2
|
[
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[
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0.6
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[
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| 3
|
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data/MD/1956/MD_9487542261518487940321956.json
| null | null | null |
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PO_1000863998531374732492378
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| 2025-04-29T18:24:57
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -129.100243
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CO_9640561446214923495849526
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true,
true
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Fe9P11
|
Fe9P11
|
A11B9
|
[
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[
0.45,
0.55
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15,
15,
15,
15,
26,
26,
26,
26,
26,
26,
26,
26,
26
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| 2
| 3
|
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1
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[
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data/MD/2118/MD_9455593185745925905532118.json
| null | null | null |
{"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [5, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9455593185745925905532118929016067331454511351008174100366761320117701994249157832016195208843705211649666146179846948180039145325787030013165856592968762", "id": "MD_9455593185745925905532118"}
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PO_1000834689649901496149093
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| 2025-04-29T18:36:47
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -17.158099
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[
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CO_8353585066952270953102975
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true,
true,
true
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Ac5Cd
|
Ac5Cd
|
A5B
|
[
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[
0.8333333333333334,
0.16666666666666666
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[
89,
89,
89,
89,
89,
48
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| 2
| 3
|
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1,
1,
1
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[
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[
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data/MD/1297/MD_3674550696170022036161297.json
| null | null | null |
{"input": {"ENAUG": 543.281, "ENMAX": 342.9275, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3674550696170022036161297925910981055454768474830971907337096682838807653605813321982101927413019402141335464964966360284190538864700540033226195107799393", "id": "MD_3674550696170022036161297"}
|
PO_1000876728422658580413979
|
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| 2025-04-29T19:15:23
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -6.940929
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[
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[
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[
0,
0.28298275,
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| null | null | null | null | null | 0.331145
| 0.331041
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CO_3437582033159247839951520
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[
true,
true,
true
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H2Rb2
|
HRb
|
AB
|
[
"H",
"Rb"
] |
[
0.5,
0.5
] |
[
1,
1,
37,
37
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/4403/MD_6636685891211892396604403.json
| null | null | null |
{"input": {"ENAUG": 423.861, "ENMAX": 312.5, "PREC": "high", "kpoints": [4, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6636685891211892396604403067075818298960226430891310408831497792074281522866536829781421687982633092522433061788474950252474017763808809527102033380972181", "id": "MD_6636685891211892396604403"}
|
PO_1000884871650238949000021
|
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| 2025-04-29T19:15:24
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -19.575366
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[
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[
0,
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0
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[
0,
0,
-3.46254699
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] | false
| null | null | null | null | null | 0.016051
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CO_1243553154914818396916191
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true,
true
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H4Tl4
|
HTl
|
AB
|
[
"H",
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[
0.5,
0.5
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[
1,
1,
1,
1,
81,
81,
81,
81
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/7710/MD_5019630651205704971167710.json
| null | null | null |
{"input": {"ENAUG": 400.0, "ENMAX": 312.5, "PREC": "high", "kpoints": [11, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5019630651205704971167710471172215167583648266843998767011659946286360173237561699662469477911484630010243551409683066238803993655176727618531869578402517", "id": "MD_5019630651205704971167710"}
|
PO_1000891111068817084431212
|
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| 2025-04-29T18:06:53
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -35.725512
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[
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[
0,
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0
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[
0,
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] | false
| null | null | null | null | null | 0.027757
| 0.015988
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CO_1040628596032767989618091
|
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F6Ir2
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F3Ir
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A3B
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[
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77,
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data/MD/5931/MD_1005223342315595658355931.json
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PO_1000821000369872261408555
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DS_6pieq95jrqpn_0
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VASP
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Ag2Rh2Se6
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AgRhSe3
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A3BC
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[
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34,
34
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| 3
| 3
|
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data/MD/9258/MD_9562775570468173603709258.json
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PO_1000897503574668943150805
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| 2025-04-29T17:46:00
|
DS_6pieq95jrqpn_0
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VASP
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PBE
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As2I3V3
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As2I3V3
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A3B3C2
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| 3
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data/MD/6400/MD_5576430638199299878816400.json
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PO_1000843132472624738102259
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| 2025-04-29T17:45:47
|
DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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true
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Au8Se12
|
Au2Se3
|
A3B2
|
[
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[
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34,
34,
34,
34,
34,
34,
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34,
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34,
34,
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| 2
| 3
|
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data/MD/7831/MD_6855049882121767803527831.json
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PO_1000835928945199292462614
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| 2025-04-29T18:16:32
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_6537326740689307691205242
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true
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Hg2Te4W
|
Hg2Te4W
|
A4B2C
|
[
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[
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[
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74
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| 3
| 3
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[
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data/MD/1850/MD_1098208364044331386311850.json
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PO_1000859236258465059710062
|
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| 2025-04-29T18:36:26
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -102.687191
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DS_6pieq95jrqpn_0
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Cd3Hg7
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Cd3Hg7
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A7B3
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data/MD/8553/MD_1091342238763258503168553.json
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DS_6pieq95jrqpn_0
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VASP
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PBE
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S4Tl8
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STl2
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A2B
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data/MD/1858/MD_1104334625916358105841858.json
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PO_1000808455738044492538966
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DS_6pieq95jrqpn_0
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VASP
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PBE
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Te4Ti
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Te4Ti
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A4B
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[
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[
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data/MD/7009/MD_6396010067649374646777009.json
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PO_1000823830169926001555474
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| 2025-04-29T18:16:37
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DS_6pieq95jrqpn_0
| 1
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VASP
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PBE
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I8Sc2Sm2
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I4ScSm
|
A4BC
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data/MD/9554/MD_2050142713198118206779554.json
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PO_1000814275012667823934188
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| 2025-04-29T18:28:59
|
DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -24.892741
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CO_6448185660803951834990550
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Ag6O2
|
Ag3O
|
A3B
|
[
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[
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[
47,
47,
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8,
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data/MD/1551/MD_7161618208820831524551551.json
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{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [8, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7161618208820831524551551316594928467737025556015907429593902544826860603923542085913442963674971244388416213539988006522841378089082831613454177501024840", "id": "MD_7161618208820831524551551"}
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PO_1000874496824925121873781
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| 2025-04-29T19:02:23
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
| -36.440613
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true
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Au5Cl11
|
Au5Cl11
|
A11B5
|
[
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[
0.3125,
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17,
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17
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| 2
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|
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[
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[
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data/MD/2941/MD_1162228548468488550262941.json
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{"input": {"ENAUG": 356.67, "ENMAX": 350.0, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11622285484684885502629411521065234320766408555763520068004473745352443450654753385724220161798304825002596243201970620392809188684480430252925441085855667", "id": "MD_1162228548468488550262941"}
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PO_1000880637669081597022295
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| 2025-04-29T18:20:13
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DS_6pieq95jrqpn_0
| 1
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VASP
|
PBE
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CO_1005029164279738932051991
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[
true,
true,
true
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Ag4Cl6F6
|
Ag2Cl3F3
|
A3B3C2
|
[
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[
0.25,
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[
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47,
17,
17,
17,
17,
17,
17,
9,
9,
9,
9,
9,
9
] | 16
| 3
| 3
|
[
1,
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1
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[
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[
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data/MD/8508/MD_7167172047197861277398508.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [10, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7167172047197861277398508482172061311834754094759401443781204047128419496746483882364575338903821078612784841523668507453774981418492925666068041313517263", "id": "MD_7167172047197861277398508"}
|
PO_1000892244759263878585327
|
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| 2025-04-29T19:08:03
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -16.490474
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CO_2235946602649584635062671
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true
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Cl2Se2Tl2
|
ClSeTl
|
ABC
|
[
"Cl",
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] |
[
0.3333333333333333,
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0.3333333333333333
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[
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34,
17,
17
] | 6
| 3
| 3
|
[
1,
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1
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[
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[
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data/MD/2739/MD_2109706056017471870812739.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 350.0, "PREC": "high", "kpoints": [7, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2109706056017471870812739715956501747321134184126638363500667286676668265582058516906120547585960815997671468914695365627528323163438130506829615349121623", "id": "MD_2109706056017471870812739"}
|
PO_1000803917306789941043014
|
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| 2025-04-29T18:21:27
|
DS_6pieq95jrqpn_0
| 1
|
VASP
|
PBE
| -17.507557
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[
0,
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| null | null | null | null | null | 0.924661
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CO_1339187386038182430642815
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] |
[
true,
true,
true
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Cd2Pd6
|
CdPd3
|
A3B
|
[
"Cd",
"Pd"
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[
0.25,
0.75
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[
48,
48,
46,
46,
46,
46,
46,
46
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_2d__file_alex_go_aae_000__id_agm2000127571__trajectory_0__frame_0"
] |
[
"alexandria_id:agm2000127571"
] |
data/MD/2501/MD_2248755535243314699602501.json
| null | null | null |
{"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2248755535243314699602501390410512589010639882038400358698587224507932863621130921028625800030671747724432760429537460093535155293446140391513519470706750", "id": "MD_2248755535243314699602501"}
|
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 2D. ColabFit, 2025. https://doi.org/10.60732/8781419f
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 2D. ColabFit, 2025. https://doi.org/10.60732/8781419fThis dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_6pieq95jrqpn_0
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Dataset Name
Alexandria geometry optimization paths PBE 2D
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 2D 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
11742482
Number of atoms
118265549
Elements included
Ac, 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, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, 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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Size of the auto-converted Parquet files (First 5GB per split):
3.14 GB
Number of rows (First 5GB per split):
14,756,820
Estimated number of rows:
19,727,533