Alexandria -- ColabFit
Collection
MD trajectory datasets from Alexandria in ColabFit format
•
4 items
•
Updated
Datasets:
Size:
10M - 100M
License:
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
string | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
string | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1006564444617876413316945
|
10065644446178764133169457407979503730662668248828211250709431345876369552075787510770982421215767214076168757459776294264769637659056557998235035678258698
| 2025-04-16T17:42:29
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -79.044364
|
[
[
0,
0,
0
],
[
0,
0.01007112,
-0.01139399
],
[
0,
-0.01007112,
0.01139399
],
[
0,
0,
0
],
[
0,
0.00962806,
0.00259456
],
[
0,
0.00380887,
-0.00812316
],
[
0,
-0.00962806,
-0.00259456
],
[
0,
-0.00380887,
0.00812316
],
[
-0.0033862,
-0.0008192,
0.00284289
],
[
0.0033862,
0.0008192,
-0.00284289
],
[
0.0033862,
-0.0008192,
0.00284289
],
[
-0.0033862,
0.0008192,
-0.00284289
]
] |
[
[
0.10161995,
0,
0
],
[
0,
-0.10954807,
0.22071731
],
[
0,
0.22071727,
-0.78779716
]
] | false
| null | null | null | null | null | 0.015207
| 0.007191
| null |
CO_4642180476725596946536407
|
4642180476725596946536407205398727367085183622622694259492823883330835141203401938470291472888109799032363716465949621901343288391491636250429431040328276
|
5400212945543291407265090375432561564083247262114429611425031183840993249796159781469098796357282925502034852736050301861907692110467649038463669365239931
|
[
[
5.86661171,
0,
0
],
[
2.93330586,
5.9115089,
0.28735449
],
[
2.93330586,
2.50375988,
6.56709091
]
] |
[
[
5.8666117149999994,
4.20763439,
3.4272227
],
[
2.9333058570004846,
1.7624659612675038,
1.225633407196909
],
[
8.799917572999515,
6.6528028187324955,
5.628811992803091
],
[
0,
0,
0
],
[
8.799920504708584,
5.304343259267601,
4.543005492946746
],
[
5.866614675892317,
3.5649695913817987,
0.7057861133808084
],
[
2.933302925291415,
3.1109255207324,
2.3114399070532547
],
[
5.866614620719392,
4.850299188618202,
6.148659286619192
],
[
4.352835841206447,
0.7376426383291969,
1.4868974844437384
],
[
7.380387588793552,
7.677626141670804,
5.367547915556262
],
[
1.513770063393545,
0.7376426383291969,
1.4868974844437384
],
[
10.219453366606455,
7.677626141670804,
5.367547915556262
]
] |
[
true,
true,
true
] |
AuO8Tc2Tl
|
AuO8Tc2Tl
|
A8B2CD
|
[
"Au",
"O",
"Tc",
"Tl"
] |
[
0.08333333333333333,
0.6666666666666666,
0.16666666666666666,
0.08333333333333333
] |
[81, 43, 43, 79, 8, 8, 8, 8, 8, 8, 8, 8]
| 12
| 4
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aab_045__id_agm004874960__trajectory_1__frame_25"
] |
[
"alexandria_id:agm004874960"
] |
data/MD/5203/MD_7070558698522805669535203.json
| null | null |
PO_1006561274452649402788655
|
10065612744526494027886555743718205815166188371959483583831694809282811074047957704331014711245395562138273997645588579838373480934049482185883309299075024
| 2025-04-16T17:41:29
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -40.725178
|
[
[
0,
0,
0
],
[
0,
0,
0.02287382
],
[
0,
0,
-0.02287382
],
[
0,
0,
0.00296962
],
[
0,
0,
-0.00296962
],
[
0,
0,
0
],
[
-0.00112622,
-0.00065022,
-0.00179259
],
[
0,
0.00130045,
-0.00179259
],
[
0.00112622,
-0.00065022,
-0.00179259
],
[
0,
-0.00130045,
0.00179259
],
[
0.00112622,
0.00065022,
0.00179259
],
[
-0.00112622,
0.00065022,
0.00179259
]
] |
[
[
-0.02452732,
0,
0
],
[
0,
-0.02452732,
0
],
[
0,
0,
0.0671326
]
] | false
| null | null | null | null | null | 0.022874
| 0.005415
| null |
CO_1053151509306843905061991
|
10531515093068439050619919423503347158832328077303425229045567493070461298135280067087823378325081114740678854086923173356406973748017158590816661027535716
|
2133404757651725803067322263266735145546158548029844391113573085557293321180882310319557644363989956556892190130062786314207172299654135033513852086695291
|
[
[
5.82981925,
0,
0
],
[
-2.91490963,
5.04877157,
0
],
[
0,
0,
9.83250408
]
] |
[
[
0,
0,
4.91625204
],
[
2.91490965248243,
1.6829238398374282,
9.28903080376063
],
[
-3.248242970114511e-8,
3.365847730162572,
0.5434732762393704
],
[
-3.248242970114511e-8,
3.365847730162572,
5.6677793327214365
],
[
2.91490965248243,
1.6829238398374282,
4.164724747278564
],
[
0,
0,
0
],
[
1.4646413139659917,
4.211455373124418,
2.8203984383500296
],
[
2.749065096301441e-8,
1.6746222457203086,
2.8203984383500296
],
[
-1.4646412640093436,
4.211455373124418,
2.8203984383500296
],
[
2.914909592509349,
3.3741493242796916,
7.0121056416499705
],
[
1.4502683060340087,
0.8373161968755821,
7.0121056416499705
],
[
4.379550884009343,
0.8373161968755821,
7.0121056416499705
]
] |
[
true,
true,
true
] |
Au6Pb3Sb2Zn
|
Au6Pb3Sb2Zn
|
A6B3C2D
|
[
"Au",
"Pb",
"Sb",
"Zn"
] |
[
0.5,
0.25,
0.16666666666666666,
0.08333333333333333
] |
[30, 51, 51, 82, 82, 82, 79, 79, 79, 79, 79, 79]
| 12
| 4
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aab_017__id_agm004666990__trajectory_0__frame_2"
] |
[
"alexandria_id:agm004666990"
] |
data/MD/0316/MD_9557512171426130511720316.json
| null | null |
PO_1006553172721949077220665
|
10065531727219490772206650281401551365377708405604942049650045066596256079735391586212117226800931712477491583881938381867489528226943127666244349957651096
| 2025-04-16T16:31:33
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -32.702976
|
[
[
0,
0,
0
],
[
0.00223052,
-0.00233575,
-0.00171521
],
[
-0.00223052,
0.00233575,
0.00171521
],
[
0,
0,
0
],
[
-0.04517953,
-0.04519622,
0.04899177
],
[
-0.0197033,
-0.01943677,
-0.04795642
],
[
0.04760491,
-0.0471451,
-0.00029031
],
[
-0.04760491,
0.0471451,
0.00029031
],
[
0.0197033,
0.01943677,
0.04795642
],
[
0.04517953,
0.04519622,
-0.04899177
]
] |
[
[
4.66193013,
0.22107787,
0.80360764
],
[
0.2210778,
4.64940768,
0.78374457
],
[
0.80360781,
0.78374441,
-0.42120639
]
] | false
| null | null | null | null | null | 0.080524
| 0.04131
| null |
CO_6268985804720510475353924
|
6268985804720510475353924587156371128399506891927882249541359563721325176739567397936007649128840018465742083056902873524368957110272856315090692662290841
|
3205455612939254341812014855909604893449325489776095743403504782247431887057326286377116276596817020082488175826257130759330371576153104255932493108816632
|
[
[
6.86081017,
0.01285827,
-0.04545882
],
[
0.01281386,
6.86142953,
-0.04502824
],
[
3.40582965,
3.40656975,
4.98695472
]
] |
[
[
6.873623875070302,
6.874287919238418,
-0.0904841413164034
],
[
6.848671867443458,
3.4311794879362285,
2.4504978072386803
],
[
3.430784494389835,
6.849675331776849,
2.445945700301817
],
[
3.436811642985252,
3.437144281691674,
-0.045238699518433394
],
[
3.4481240988497457,
3.44855087767539,
2.452505509622418
],
[
5.0257166822349975,
5.024879475924898,
-0.026668855456549796
],
[
1.8430845476812343,
5.031640255131977,
-0.0451168377992974
],
[
8.436369111204888,
5.249217617839991,
4.941604773949527
],
[
1.8479046964015193,
1.849410810478994,
-0.063799082481068
],
[
6.831329981324539,
6.832305840374967,
2.443969348644504
]
] |
[
true,
true,
true
] |
Cl6LiNiTl2
|
Cl6LiNiTl2
|
A6B2CD
|
[
"Cl",
"Li",
"Ni",
"Tl"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[3, 81, 81, 28, 17, 17, 17, 17, 17, 17]
| 10
| 4
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aab_050__id_agm004931390__trajectory_1__frame_26"
] |
[
"alexandria_id:agm004931390"
] |
data/MD/4378/MD_9372175756646541784024378.json
| null | null |
PO_1006543344803652321858787
|
10065433448036523218587871695825265854462215464644278591458390839290728449615923723617269231199197262347206007683162038910869190316789970121885843673060416
| 2025-04-16T17:50:49
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -85.803537
|
[
[
0,
0,
0
],
[
0.00009652,
-0.0003898,
-0.00018456
],
[
0.00003349,
0.0003898,
-0.00020556
],
[
-0.0000203,
-0.00022807,
-0.00000677
],
[
0.0000203,
0.00022807,
0.00000677
],
[
-0.00003349,
-0.0003898,
0.00020556
],
[
-0.00009652,
0.0003898,
0.00018456
],
[
-0.0006099,
0,
0.00183012
],
[
0.00187404,
0,
-0.0056234
],
[
0,
0,
0
],
[
-0.00187404,
0,
0.0056234
],
[
0.0006099,
0,
-0.00183012
]
] |
[
[
0.34879871,
-0.00118283,
0.04696717
],
[
-0.00118588,
0.00975901,
-0.00039522
],
[
0.04696717,
-0.00039421,
0.22351742
]
] | false
| null | null | null | null | null | 0.005927
| 0.001495
| null |
CO_6591471463151571643693932
|
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|
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|
[
[
3.69378368,
-0.02079193,
1.23098253
],
[
0.03485591,
6.88065652,
0.01161613
],
[
0.00637013,
-0.01039648,
6.13830454
]
] |
[
[
0,
0,
0
],
[
3.1103131216061235,
5.174378971507838,
3.069510075466512
],
[
3.09254648731711,
1.664693347243656,
3.0635891416815446
],
[
1.8554840347458208,
1.6846195402353619,
0.6183547119867795
],
[
1.8731555552541792,
5.175245049764638,
0.6242439480132205
],
[
0.6424632326828902,
5.184774762756343,
4.3173140583184555
],
[
0.6246965983938763,
1.675089138492163,
4.311393124533488
],
[
2.482051420042724,
3.419535986170227,
4.925104730093392
],
[
1.2415772317937446,
-0.010396134478236,
2.4318456437166573
],
[
0.017427955,
3.44032826,
0.005808065
],
[
2.458576578206256,
-0.020792275521764002,
4.937441426283343
],
[
1.2529582999572766,
3.4299321238297726,
2.455798469906608
]
] |
[
true,
true,
true
] |
Al5CrMn6
|
Al5CrMn6
|
A6B5C
|
[
"Al",
"Cr",
"Mn"
] |
[
0.4166666666666667,
0.08333333333333333,
0.5
] |
[24, 25, 25, 25, 25, 25, 25, 13, 13, 13, 13, 13]
| 12
| 3
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aad_033__id_agm006138305__trajectory_0__frame_21"
] |
[
"alexandria_id:agm006138305"
] |
data/MD/9223/MD_7643849381864197169319223.json
| null | null |
PO_1006531105443464323167742
|
10065311054434643231677425354036220754291926175980775898151152567397973126081334108885810124667741080868455543673195670347866841377957488797272048522519452
| 2025-04-16T16:45:28
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -38.592792
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-8.67151989,
0,
0
],
[
0,
-8.67151989,
0
],
[
0,
0,
-7.07481359
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_9446854482956181231329174
|
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|
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|
[
[
-1.84185356,
1.84185356,
4.3258248
],
[
1.84185356,
-1.84185356,
4.3258248
],
[
1.84185356,
1.84185356,
-4.3258248
]
] |
[
[
-1.1102230246251565e-16,
1.8418535600000001,
2.1629124
],
[
0,
0,
0
],
[
1.84185356,
0,
2.1629124
],
[
0,
0,
4.3258248
]
] |
[
true,
true,
true
] |
PTaTc2
|
PTaTc2
|
A2BC
|
[
"P",
"Ta",
"Tc"
] |
[
0.25,
0.25,
0.5
] |
[73, 43, 43, 15]
| 4
| 3
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aag_035__id_agm004341634__trajectory_0__frame_1"
] |
[
"alexandria_id:agm004341634"
] |
data/MD/0678/MD_8452394700299282083730678.json
| null | null |
PO_1006598267753539206574344
|
10065982677535392065743441118216074347221226283937587769412994103683809716817318508247566863014612876652754705883235428724709562799423073214671392325473717
| 2025-04-16T16:46:28
|
DS_s6gf4z2hcjqy_0
| 2
|
VASP
|
PBE
| -26.122182
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
35.13453761,
0,
0
],
[
0,
35.13453761,
0
],
[
0,
0,
35.13453761
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_3751465848886868778196274
|
3751465848886868778196274973348456957746765148501928096293019847306715902993107682386771841737485599112401813906106670037976330712119806252825220399521877
|
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|
[
[
5.30282712,
0,
0
],
[
2.65141356,
4.592383,
0
],
[
2.65141356,
1.53079433,
4.32974021
]
] |
[
[
7.95424068,
4.5923829975,
3.2473051574999996
],
[
0,
0,
0
],
[
2.65141356,
1.5307943325,
1.0824350525
],
[
5.30282712,
3.061588665,
2.164870105
]
] |
[
true,
true,
true
] |
InLuPmPu
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data/MD/2589/MD_1259371331623638898652589.json
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PO_1006580507528277098593929
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| 2025-04-16T16:50:16
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DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -15.883194
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CO_3059078601182554230239059
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true
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As2Se2
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AsSe
|
AB
|
[
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0.5
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[1, 1, 1]
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data/MD/2365/MD_1035008891666155527712365.json
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PO_1006524345760709986578403
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| 2025-04-16T16:49:28
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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| null | null | null | null | null | 0.012381
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true,
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true
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Cu2O4Rb2Sm2
|
CuO2RbSm
|
A2BCD
|
[
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"O",
"Rb",
"Sm"
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[
0.2,
0.4,
0.2,
0.2
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[37, 37, 62, 62, 29, 29, 8, 8, 8, 8]
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[1, 1, 1]
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[
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[
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data/MD/1424/MD_1261864037176045640821424.json
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PO_1006545399219674507547803
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| 2025-04-16T17:42:29
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -19.41709
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| null | null | null | null | null | 0
| 0
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CO_2732088779162078282820581
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true,
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true
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ClNi2Ru
|
ClNi2Ru
|
A2BC
|
[
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[
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0.5,
0.25
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[17, 28, 28, 44]
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| 3
| 3
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[1, 1, 1]
|
[
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[
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data/MD/9974/MD_1275765919866229716399974.json
| null | null |
PO_1006549236267213168855964
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| 2025-04-16T16:33:20
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -37.268223
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0,
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[
0,
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| null | null | null | null | null | 0.009851
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CO_4706002604004143772709720
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[
true,
true,
true
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Cu2I9Rb3Tl
|
Cu2I9Rb3Tl
|
A9B3C2D
|
[
"Cu",
"I",
"Rb",
"Tl"
] |
[
0.13333333333333333,
0.6,
0.2,
0.06666666666666667
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[37, 37, 37, 81, 29, 29, 53, 53, 53, 53, 53, 53, 53, 53, 53]
| 15
| 4
| 3
|
[1, 1, 1]
|
[
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[
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data/MD/5208/MD_8393637784776390691575208.json
| null | null |
PO_1006546154028491894707549
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| 2025-04-16T17:44:43
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -80.019194
|
[
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| null | null | null | null | null | 0.020322
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CO_2629809218439517895463621
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[
true,
true,
true
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La2N6NaP2
|
La2N6NaP2
|
A6B2C2D
|
[
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"N",
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"P"
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[
0.18181818181818182,
0.5454545454545454,
0.09090909090909091,
0.18181818181818182
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[11, 57, 57, 15, 15, 7, 7, 7, 7, 7, 7]
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data/MD/3079/MD_2026245591641803495093079.json
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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A4B2C2D
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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ABC
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data/MD/0314/MD_8073147949439848162250314.json
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PO_1006506796072099536529795
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| 2025-04-16T17:41:23
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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H8Nb4Rh4
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H2NbRh
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A2BC
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[
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[
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data/MD/0551/MD_1077069123310137761280551.json
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PO_1006532742621211848536072
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| 2025-04-16T16:29:51
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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Ho8SbSe6
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Ho8SbSe6
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A8B6C
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data/MD/9217/MD_9521964938561154959839217.json
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PO_1006598822357668252236191
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| 2025-04-16T17:50:51
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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Co4F11O
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Co4F11O
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A11B4C
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[
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PO_1006569652449154730219498
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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Cd2CsGaSe4
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Cd2CsGaSe4
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A4B2CD
|
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data/MD/9901/MD_2944667269405115460779901.json
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PO_1006518996633035772112593
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| 2025-04-16T17:41:26
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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true
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Cl8Pb2PmTl
|
Cl8Pb2PmTl
|
A8B2CD
|
[
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[
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data/MD/3977/MD_1000632555572781770953977.json
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PO_1006562023521792043914382
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| 2025-04-16T17:42:15
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -55.734718
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true,
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true
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K2S6Tl3U
|
K2S6Tl3U
|
A6B3C2D
|
[
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"Tl",
"U"
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[
0.16666666666666666,
0.5,
0.25,
0.08333333333333333
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| 12
| 4
| 3
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[1, 1, 1]
|
[
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[
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data/MD/9066/MD_1666611711236154152889066.json
| null | null |
PO_1006563428321428769450987
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| 2025-04-16T16:48:31
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -25.672231
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| null | null | null | null | null | 0.012854
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CO_1561238494669218592900067
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true
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CoReSb2
|
CoReSb2
|
A2BC
|
[
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[
0.25,
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0.5
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[27, 75, 51, 51]
| 4
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| 3
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data/MD/3299/MD_8099755990362596129153299.json
| null | null |
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| 2025-04-16T17:34:29
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DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
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AcAs2Eu
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AcAs2Eu
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A2BC
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data/MD/6099/MD_6551719733184269412496099.json
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PO_1006550585167799439076572
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| 2025-04-16T17:44:01
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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CO_1315577352585774624809679
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Mn4SnTi5
|
Mn4SnTi5
|
A5B4C
|
[
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[
0.4,
0.1,
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| 10
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| 3
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[1, 1, 1]
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data/MD/7486/MD_1737068217352885973857486.json
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PO_1006509051596786483780637
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| 2025-04-16T16:33:14
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DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
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CO_1751296429663968418127498
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BiCo2F8Tl
|
BiCo2F8Tl
|
A8B2CD
|
[
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[
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[81, 27, 27, 83, 9, 9, 9, 9, 9, 9, 9, 9]
| 12
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| 3
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[
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[
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data/MD/3652/MD_1057710170915915936643652.json
| null | null |
PO_1006502136798797404880109
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| 2025-04-16T17:54:59
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -131.067269
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CO_9455020271202751268150453
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[
true,
true,
true
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Cl14I2Mo8
|
Cl7IMo4
|
A7B4C
|
[
"Cl",
"I",
"Mo"
] |
[
0.5833333333333334,
0.08333333333333333,
0.3333333333333333
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[42, 42, 42, 42, 42, 42, 42, 42, 53, 53, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17]
| 24
| 3
| 3
|
[1, 1, 1]
|
[
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[
"alexandria_id:agm006052759"
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data/MD/0368/MD_2145489196250331391650368.json
| null | null |
PO_1006509901851068748496500
|
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| 2025-04-16T17:33:31
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -42.311598
|
[
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[
0,
0,
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[
0,
0,
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[
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0
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[
0.29883775,
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0
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[
0,
0,
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]
] | false
| null | null | null | null | null | 0.013418
| 0.00685
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CO_1302014707669883332491539
|
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[
true,
true,
true
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CrMnTa2
|
CrMnTa2
|
A2BC
|
[
"Cr",
"Mn",
"Ta"
] |
[
0.25,
0.25,
0.5
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[24, 25, 73, 73]
| 4
| 3
| 3
|
[1, 1, 1]
|
[
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[
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data/MD/5712/MD_9446091702169345190675712.json
| null | null |
PO_1006531457266958434572163
|
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| 2025-04-16T16:32:22
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -33.830082
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[
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0,
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0
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0
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0,
0.00226267,
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[
0,
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]
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| null | null | null | null | null | 0.005149
| 0.002575
| null |
CO_2019170506637123529471721
|
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0,
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0,
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[
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0,
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1.342176755
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[
2.02666952,
4.11391434,
4.026530265
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[
true,
true,
true
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Mo2OsZn
|
Mo2OsZn
|
A2BC
|
[
"Mo",
"Os",
"Zn"
] |
[
0.5,
0.25,
0.25
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[42, 42, 76, 30]
| 4
| 3
| 3
|
[1, 1, 1]
|
[
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[
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data/MD/0621/MD_9704595105949160535010621.json
| null | null |
PO_1006509184320841997474013
|
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| 2025-04-16T17:50:49
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -297.10925
|
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| null | null | null | null | null | 0.014448
| 0.004388
| null |
CO_2957482294560750257741450
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[
true,
true,
true
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Ba11Bi9O30
|
Ba11Bi9O30
|
A30B11C9
|
[
"Ba",
"Bi",
"O"
] |
[
0.22,
0.18,
0.6
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| 50
| 3
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aag_036__id_agm003275820__trajectory_0__frame_102"
] |
[
"alexandria_id:agm003275820"
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data/MD/5776/MD_8491223213269144417575776.json
| null | null |
PO_1006587911921797869879639
|
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| 2025-04-16T16:45:47
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -124.102501
|
[
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[
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| null | null | null | null | null | 0.011393
| 0.006709
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CO_5872931189038780745025668
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7.736820400888783,
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[
true,
true,
true
] |
Ba2O12Rh3Ta
|
Ba2O12Rh3Ta
|
A12B3C2D
|
[
"Ba",
"O",
"Rh",
"Ta"
] |
[
0.1111111111111111,
0.6666666666666666,
0.16666666666666666,
0.05555555555555555
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[56, 56, 73, 45, 45, 45, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 18
| 4
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aab_003__id_agm004493708__trajectory_0__frame_20"
] |
[
"alexandria_id:agm004493708"
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data/MD/0198/MD_9023620914551187235140198.json
| null | null |
PO_1006598665620893733267226
|
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| 2025-04-16T16:50:09
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -68.100608
|
[
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[
0.01394309,
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]
] | false
| null | null | null | null | null | 0.030751
| 0.013452
| null |
CO_2928097101289251467366829
|
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[
true,
true,
true
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Ir2Nd8Ru
|
Ir2Nd8Ru
|
A8B2C
|
[
"Ir",
"Nd",
"Ru"
] |
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[60, 60, 60, 60, 60, 60, 60, 60, 77, 77, 44]
| 11
| 3
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aad_040__id_agm005958212__trajectory_0__frame_15"
] |
[
"alexandria_id:agm005958212"
] |
data/MD/3331/MD_1148289849011389025673331.json
| null | null |
PO_1006505114312040376097632
|
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| 2025-04-16T17:45:46
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -39.821355
|
[
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0,
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0
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[
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0
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[
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true,
true,
true
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Cu8Li2Zn2
|
Cu4LiZn
|
A4BC
|
[
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[
0.6666666666666666,
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[3, 3, 30, 30, 29, 29, 29, 29, 29, 29, 29, 29]
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| 3
|
[1, 1, 1]
|
[
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[
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data/MD/2782/MD_7992499858550720217772782.json
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PO_1006592161880314116584924
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| 2025-04-16T17:44:01
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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true
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Bi4F4I4
|
BiFI
|
ABC
|
[
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"F",
"I"
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[
0.3333333333333333,
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0.3333333333333333
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[83, 83, 83, 83, 53, 53, 53, 53, 9, 9, 9, 9]
| 12
| 3
| 3
|
[1, 1, 1]
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[
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data/MD/2346/MD_5633602368892772991982346.json
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PO_1006599934643922133099056
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| 2025-04-16T17:44:01
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -81.42219
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| null | null | null | null | null | 0.052893
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CO_9511173879583858356499517
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[
true,
true,
true
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F4O4Pu2
|
F2O2Pu
|
A2B2C
|
[
"F",
"O",
"Pu"
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[
0.4,
0.4,
0.2
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[94, 94, 8, 8, 8, 8, 9, 9, 9, 9]
| 10
| 3
| 3
|
[1, 1, 1]
|
[
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] |
[
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data/MD/6536/MD_9037099798845424908096536.json
| null | null |
PO_1006569250590189555288949
|
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| 2025-04-16T16:48:31
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -33.759386
|
[
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[
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[
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[
3.00526874,
1.73603247,
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| null | null | null | null | null | 0.296391
| 0.197611
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CO_2118296960080392495425903
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[
true,
true,
true
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Ce2Si2Tb2
|
CeSiTb
|
ABC
|
[
"Ce",
"Si",
"Tb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[65, 65, 58, 58, 14, 14]
| 6
| 3
| 3
|
[1, 1, 1]
|
[
"sAlex__agm003601228_1_76__id_2957645",
"alexandria_3d__file_alex_go_aac_034__id_agm003601228__trajectory_0__frame_28"
] | null |
data/MD/9900/MD_1108084512554857714669900.json
| null | null |
PO_1006582975545489863216147
|
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| 2025-04-16T17:35:49
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -28.726873
|
[
[
0.04009574,
0.01429424,
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[
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[
0.00047392,
0.00016896,
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[
0.05743241,
0.0204748,
0.01364771
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[
[
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[
-1.32426468,
1.74651126,
0.28861138
],
[
0.80956312,
0.28861138,
1.50091979
]
] | false
| null | null | null | null | null | 0.115645
| 0.066353
| null |
CO_3225194406393582064469183
|
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[
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[
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5.222488952248823
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] |
[
true,
true,
true
] |
BrSeTa2
|
BrSeTa2
|
A2BC
|
[
"Br",
"Se",
"Ta"
] |
[
0.25,
0.25,
0.5
] |
[35, 34, 73, 73]
| 4
| 3
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aag_025__id_agm004106282__trajectory_1__frame_7"
] |
[
"alexandria_id:agm004106282"
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data/MD/2537/MD_5805895485832415186232537.json
| null | null |
PO_1006557160156543362880912
|
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| 2025-04-16T17:44:01
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -45.02197
|
[
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0,
0,
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0,
0,
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0
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0,
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0
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[
0,
0,
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[
0,
0,
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[
0,
0,
0
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] |
[
[
0.10865209,
0,
0
],
[
0,
0.10865209,
0
],
[
0,
0,
-0.20305641
]
] | false
| null | null | null | null | null | 0.006118
| 0.003092
| null |
CO_9690951532105843283432195
|
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|
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[
0,
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0
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[
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[
[
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[
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0,
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[
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0,
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[
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[
2.2207167543994544,
2.2207123156005455,
2.166875741659914
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
OPm2Sc2Sn2
|
OPm2Sc2Sn2
|
A2B2C2D
|
[
"O",
"Pm",
"Sc",
"Sn"
] |
[
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] |
[61, 61, 21, 21, 50, 50, 8]
| 7
| 4
| 3
|
[1, 1, 1]
|
[
"alexandria_3d__file_alex_go_aab_057__id_agm004540231__trajectory_0__frame_5"
] |
[
"alexandria_id:agm004540231"
] |
data/MD/9799/MD_7206729373360099325819799.json
| null | null |
PO_1006509615356701497007510
|
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| 2025-04-16T17:43:28
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -37.350014
|
[
[
0,
0,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
9.38397406,
0
],
[
0,
0,
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]
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| null | null | null | null | null | 0.018487
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Mo2SeW
|
Mo2SeW
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A2BC
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data/MD/0122/MD_6236591931426153124040122.json
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PO_1006514049066199353852302
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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LaTaW4
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LaTaW4
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A4BC
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data/MD/9529/MD_3616893707831653567469529.json
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PO_1006542108638679717770810
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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F22Ge2Hf4
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F11GeHf2
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A11B2C
|
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data/MD/2735/MD_7471353609055962943352735.json
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PO_1006534586173189822012340
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| 2025-04-16T16:46:19
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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CO_1245756908903963078230523
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H7FeNi2
|
FeH7Ni2
|
A7B2C
|
[
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[
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0.2
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| 10
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[
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data/MD/5233/MD_1116070999809359005905233.json
| null | null |
PO_1006562812309017708320466
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| 2025-04-16T17:45:01
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -22.977622
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CO_1218998490691883432476517
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Mn2Zn4
|
MnZn2
|
A2B
|
[
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[
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[30, 30, 30, 30, 25, 25]
| 6
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[
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data/MD/9557/MD_3511980203149602716079557.json
| null | null |
PO_1006567502046588540459082
|
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| 2025-04-16T17:33:30
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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H7Ac3Rh2
|
Ac3H7Rh2
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A7B3C2
|
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| 12
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data/MD/7772/MD_9414071996426534139637772.json
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PO_1006520199722456593708559
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| 2025-04-16T17:41:42
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
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true
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IrMn2S6
|
IrMn2S6
|
A6B2C
|
[
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[
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| 9
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| 3
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[
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data/MD/8186/MD_3437814124946100629808186.json
| null | null |
PO_1006525742233377176903818
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| 2025-04-16T16:29:57
|
DS_s6gf4z2hcjqy_0
| 1
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VASP
|
PBE
| -134.94065
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CO_1145818092047555923501118
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[
true,
true,
true
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Mn6Ni2O12
|
Mn3NiO6
|
A6B3C
|
[
"Mn",
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[
0.3,
0.1,
0.6
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[25, 25, 25, 25, 25, 25, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 20
| 3
| 3
|
[1, 1, 1]
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[
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data/MD/9887/MD_1733409961264965762359887.json
| null | null |
PO_1006586221556039605660771
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| 2025-04-16T17:54:59
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -139.062021
|
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CO_6481994147103695784435223
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[
true,
true,
true
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S12Tb2Y6
|
S6TbY3
|
A6B3C
|
[
"S",
"Tb",
"Y"
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[
0.6,
0.1,
0.3
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[65, 65, 39, 39, 39, 39, 39, 39, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16]
| 20
| 3
| 3
|
[1, 1, 1]
|
[
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[
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data/MD/1918/MD_1615208223740892988221918.json
| null | null |
PO_1006519634001522984839734
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| 2025-04-16T17:41:26
|
DS_s6gf4z2hcjqy_0
| 1
|
VASP
|
PBE
| -46.99485
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| null | null | null | null | null | 0.025626
| 0.018465
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CO_7566382897242226073729013
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[
true,
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true
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Ge4Mg2Ni2Tb2
|
Ge2MgNiTb
|
A2BCD
|
[
"Ge",
"Mg",
"Ni",
"Tb"
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[
0.4,
0.2,
0.2,
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data/MD/5233/MD_1116070999809359005905233.json
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DS_s6gf4z2hcjqy_0
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VASP
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PBE
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Be2KRe
|
Be2KRe
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A2BC
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[
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[
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[75, 19, 4, 4]
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| 2025-04-16T17:54:05
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
| -13.859142
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AlMgSb2
|
AlMgSb2
|
A2BC
|
[
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[
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[13, 12, 51, 51]
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data/MD/3107/MD_8553168065525333734513107.json
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PO_1006576223503294365573895
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DS_s6gf4z2hcjqy_0
| 1
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VASP
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PBE
| -27.615077
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I6LiTa
|
I6LiTa
|
A6BC
|
[
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"Ta"
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[
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[3, 73, 53, 53, 53, 53, 53, 53]
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[1, 1, 1]
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data/MD/2212/MD_7005686366819886272032212.json
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End of preview. Expand
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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 3D. ColabFit, 2024. https://doi.org/10.60732/c88da7df
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 3D. ColabFit, 2024. https://doi.org/10.60732/c88da7dfThis 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_s6gf4z2hcjqy_0
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Dataset Name
Alexandria geometry optimization paths PBE 3D
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 3D 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
106825218
Number of atoms
1313552132
Elements included
Ac, Ag, Al, Ar, 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, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, 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, Xe, 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 downloaded dataset files:
116 GB
Size of the auto-converted Parquet files:
116 GB
Number of rows:
99,866,775