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 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,
-0.00... | [
[
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,
4.5430054929467... | [
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
],... | [
[
-0.02452732,
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,
1.68292383... | [
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,
-0.04... | [
[
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
],
... | [
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
],
[
... | [
[
0.34879871,
-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 | 6591471463151571643693932616792115909392642277127534111532700949621841420739178737921361849779500239700986248244307337576885742720968214377958178232211129 | 3367811421156225786326902622032320491214889714009384963595723085421894728516802775514201208040153655356843877089686696456249291300744281336911503366804428 | [
[
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,
... | [
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 | 944685448295618123132917477997372579201266042243624816484262479685138270771595241113617280747437818239847296559680821879439202469365442893957785191362320 | 8899847564417966179777614864885347597363610025221969312575233448559560236112999759334422558236027744737405944492733861570484108434373399395515368171995308 | [
[
-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 | 6496337648872267749070944197721508273858036441468105924250335950169403740386296166843689848620132050527692279320801075955052875648848818031573172425662745 | [
[
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 | InLuPmPu | ABCD | [
"In",
"Lu",
"Pm",
"Pu"
] | [
0.25,
0.25,
0.25,
0.25
] | [49, 71, 61, 94] | 4 | 4 | 3 | [1, 1, 1] | [
"sAlex__agm001405473_0_2__id_6959103",
"sAlex__agm001405473_1_249__id_6959106",
"sAlex__agm001405473_2_0__id_6959107",
"sAlex__agm001405473_2_249__id_6959110",
"alexandria_3d__file_alex_go_aae_041__id_agm001405473__trajectory_0__frame_0",
"alexandria_3d__file_alex_go_aae_041__id_agm001405473__trajectory_0... | null | data/MD/2589/MD_1259371331623638898652589.json | null | null |
PO_1006580507528277098593929 | 10065805075282770985939297959825923526609225898488029288008498770454026681782609609549809803823119188323409113443271100485151030781956261961218340931957452 | 2025-04-16T16:50:16 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -15.883194 | [
[
0,
-0.02564434,
-0.00289457
],
[
0,
0.02564434,
0.00289457
],
[
0,
0.00450572,
0.01564932
],
[
0,
-0.00450572,
-0.01564932
]
] | [
[
0.78582539,
0,
0
],
[
0,
-0.44514578,
0.21570362
],
[
0,
0.2157041,
-0.5192835
]
] | false | null | null | null | null | null | 0.025807 | 0.021046 | null | CO_3059078601182554230239059 | 3059078601182554230239059656964398919275484297644541795429239864875619903956057127520225259637676129255595766199429606323863720450110501513117722145531953 | 12430042404583110387585901042867988682754163115988059753260339179063783643779177218525482048429179750005440824077259039169335690860968211785965486834911874 | [
[
3.98711296,
0,
0
],
[
0,
4.11988181,
-0.02022006
],
[
0,
6.15160758,
5.59636338
]
] | [
[
2.99033472,
3.134105699324932,
1.2465023078610589
],
[
0.99677824,
7.137383690675069,
4.329641012138941
],
[
2.99033472,
5.259474820394668,
4.386410022441067
],
[
0.99677824,
5.012014569605333,
1.189733297558932
]
] | [
true,
true,
true
] | As2Se2 | AsSe | AB | [
"As",
"Se"
] | [
0.5,
0.5
] | [33, 33, 34, 34] | 4 | 2 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_002__id_agm003804912__trajectory_0__frame_17"
] | [
"alexandria_id:agm003804912"
] | data/MD/2365/MD_1035008891666155527712365.json | null | null |
PO_1006524345760709986578403 | 10065243457607099865784033130272722869155850902697953654333268396434678961810071070255996639003945386560674424824191609222036129458052588181532538310564681 | 2025-04-16T16:49:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.55084 | [
[
-0.01159988,
0,
0
],
[
0.01159988,
0,
0
],
[
-0.00443952,
0,
0
],
[
0.00443952,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01000654,
0.00309891,
-0.00660034
],
[
-0.01000654,
-0.00309891,
0.0066... | [
[
-0.88376888,
0,
0
],
[
0,
-0.10149131,
-0.54165639
],
[
0,
-0.54165637,
0.28236099
]
] | false | null | null | null | null | null | 0.012381 | 0.00816 | null | CO_9851325765684013906760276 | 9851325765684013906760276614332154973171940569177708980807799239009605542916992436053907199364091962993297692654852784112088681400723354106130792493941770 | 10557262864254064887153109062555193664446822899098841279532808736825335132504928132945562728949373574484356237914423050498586768459948520680642948800109212 | [
[
5.72390419,
0,
0
],
[
0,
6.6419429,
1.46883354
],
[
0,
-0.31002922,
6.90107519
]
] | [
[
0.9175742961937573,
3.088449535,
5.9102231625
],
[
4.806329893806243,
3.243464145,
2.4596855675000002
],
[
2.7345833782908264,
-0.077507305,
1.7252687975
],
[
2.989320811709173,
-0.232521915,
5.1758063925
],
[
0,
0,
0
],
[
0,
... | [
true,
true,
true
] | Cu2O4Rb2Sm2 | CuO2RbSm | A2BCD | [
"Cu",
"O",
"Rb",
"Sm"
] | [
0.2,
0.4,
0.2,
0.2
] | [37, 37, 62, 62, 29, 29, 8, 8, 8, 8] | 10 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_016__id_agm004993401__trajectory_1__frame_60"
] | [
"alexandria_id:agm004993401"
] | data/MD/1424/MD_1261864037176045640821424.json | null | null |
PO_1006545399219674507547803 | 10065453992196745075478034496228606571571442140653272749734391130206555323005975925538878535900368309842228117604952544336089580728901235238338072231985833 | 2025-04-16T17:42:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -19.41709 | [
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[
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[
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[
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1.7e-7
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[
2.5e-7,
1.7e-7,
0.9226303
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[
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[
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[
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[
0.8561420949999998,
2.1979352325,
1.310716145
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] | [
true,
true,
true
] | ClNi2Ru | ClNi2Ru | A2BC | [
"Cl",
"Ni",
"Ru"
] | [
0.25,
0.5,
0.25
] | [17, 28, 28, 44] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_032__id_agm003939855__trajectory_1__frame_5"
] | [
"alexandria_id:agm003939855"
] | data/MD/9974/MD_1275765919866229716399974.json | null | null |
PO_1006549236267213168855964 | 10065492362672131688559649298295311184433705499571499985444241169430831514246069470678223039017149310387245788349756481535057764409942992600851392575493599 | 2025-04-16T16:33:20 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -37.268223 | [
[
0,
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[
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[
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.009851 | 0.004503 | null | CO_4706002604004143772709720 | 4706002604004143772709720768642351149569521798874407560889894660222503708710633146857589847235864092359339982078985315039667478044594068010669376647644295 | 6354034111270011692402742118530234238927252407662265732542525767414673626432653474120829393565121947320137535172754517351534931812412235042462018939060604 | [
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[
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0
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[
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10.15008076
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] | [
[
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[
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[
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4.742452303712262,
1.5707106859961282
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[
4.... | [
true,
true,
true
] | Cu2I9Rb3Tl | Cu2I9Rb3Tl | A9B3C2D | [
"Cu",
"I",
"Rb",
"Tl"
] | [
0.13333333333333333,
0.6,
0.2,
0.06666666666666667
] | [37, 37, 37, 81, 29, 29, 53, 53, 53, 53, 53, 53, 53, 53, 53] | 15 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_045__id_agm004678235__trajectory_0__frame_11"
] | [
"alexandria_id:agm004678235"
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PO_1006546154028491894707549 | 10065461540284918947075494676709601814805422860503803949244266993681619685804514921092186462559001884640141706558128485191525710772339315113132921441671547 | 2025-04-16T17:44:43 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -80.019194 | [
[
0,
0,
0
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[
0.00313555,
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[
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[
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[
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... | [
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[
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[
0.16410652,
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0.21456383
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] | false | null | null | null | null | null | 0.020322 | 0.010201 | null | CO_2629809218439517895463621 | 2629809218439517895463621797717991127779542767901409209872867945119247035836151096694520074946757372157823557356431304776691285514474865201315162044736560 | 12058965271114270513850196019110215548182044359576987571083140982157572992994377260080759773656515926872409393065290682262216356911605132525334903370732159 | [
[
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[
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5.0307912,
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[
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[
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[
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[
4.079721922160398,
1.2388541744530432,
4.464719510082989
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[
... | [
true,
true,
true
] | La2N6NaP2 | La2N6NaP2 | A6B2C2D | [
"La",
"N",
"Na",
"P"
] | [
0.18181818181818182,
0.5454545454545454,
0.09090909090909091,
0.18181818181818182
] | [11, 57, 57, 15, 15, 7, 7, 7, 7, 7, 7] | 11 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_010__id_agm004573888__trajectory_1__frame_9"
] | [
"alexandria_id:agm004573888"
] | data/MD/3079/MD_2026245591641803495093079.json | null | null |
PO_1006539655748724187710689 | 10065396557487241877106894335504577684576634206182610581310397008604236833782890605487665964474614201135941648317296313096948173821705771389083563279674383 | 2025-04-16T16:32:15 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -132.058831 | [
[
0,
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0.00451944
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[
0,
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[
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[
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[
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[
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[
0,
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[
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[
0,
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[
0,
-0.31919765,
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] | false | null | null | null | null | null | 0.015387 | 0.006632 | null | CO_1175357615411019594260074 | 11753576154110195942600746162355387840612749150778130536063955459018456795774739416143357818899177070257515486598905860337632048910746664991390716073920471 | 1926861393388606973588936944729853505374058888355577657451828202948397637195405342326529778593741492408904296613675853557441357135682310978140823442322361 | [
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[
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4.83137075,
-0.0553074
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[
0,
2.98255177,
14.54100979
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] | [
[
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[
4.415521597942984e-17,
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[
3.865155377155815e-18,
3.194634010693812,
3.608377312040093
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[
5.772690218785215e-17,
8.474697791151161,
5.955954066546... | [
true,
true,
true
] | Co5Li7O12 | Co5Li7O12 | A12B7C5 | [
"Co",
"Li",
"O"
] | [
0.20833333333333334,
0.2916666666666667,
0.5
] | [3, 3, 3, 3, 3, 3, 3, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 24 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm005242108"
] | data/MD/4829/MD_3187977810936997039814829.json | null | null |
PO_1006544568976086840411901 | 1006544568976086840411901803162966059301549685552143615553240261491108310347150011307620485072919936766061183011793948082944173035431909997381028253905328 | 2025-04-16T17:45:47 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -40.38663 | [
[
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[
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[
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[
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[
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[
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0.00487249
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... | [
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[
0.11822174,
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],
[
0.08043153,
-0.23321598,
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]
] | false | null | null | null | null | null | 0.046858 | 0.016147 | null | CO_3936043653604969915208272 | 3936043653604969915208272828282903621757920019829443170598275451534487799630462019976472064276650683064284690881965434548742774885598383032894390154581022 | 203240621545744054145395975211382175663533496230040411449628405403873981191972136575893781467214975946017349176907901117636114812869361818232027347939516 | [
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[
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6.12888194,
0.47661035
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[
0.51061122,
2.69370141,
5.52578718
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] | [
[
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3.9085156575199784
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[
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2.535696457046548,
1.7251475624800217
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[
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[
1.8847602781695498,
0.7900241662252935,
0.5374887286801745
],
[
4.3781540118... | [
true,
true,
true
] | Cs2F4O2S | Cs2F4O2S | A4B2C2D | [
"Cs",
"F",
"O",
"S"
] | [
0.2222222222222222,
0.4444444444444444,
0.2222222222222222,
0.1111111111111111
] | [55, 55, 16, 8, 8, 9, 9, 9, 9] | 9 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_035__id_agm004564835__trajectory_1__frame_6"
] | [
"alexandria_id:agm004564835"
] | data/MD/5385/MD_7087930943545722080525385.json | null | null |
PO_1006527642869005578838286 | 10065276428690055788382862073878466896960876224590716257307662103110568863524033048604301301512286195022420967965893137899844163780614987907707854411648381 | 2025-04-16T17:56:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -30.520906 | [
[
0,
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0.01436282
],
[
0,
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[
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[
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[
0,
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[
0,
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] | [
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0
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[
0,
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0.57147482
],
[
0,
0.57147482,
-0.66930951
]
] | false | null | null | null | null | null | 0.087128 | 0.051455 | null | CO_5060310065107801100405395 | 5060310065107801100405395836906282702994998933116961686805419464155906235112801002857069775733036767883475172723348628241126430830643436348826589804724679 | 5508494780063181877749236571254528418876053744893705581156322184964140578331387455004496155750243681986958782233532984272804464548998082169910708866564766 | [
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[
0,
3.6831618,
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[
0,
0.01342324,
8.42392744
]
] | [
[
0.9476846225,
3.3237416734878207,
5.9622543080957175
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[
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0.3728433665121792,
1.6072901919042815
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[
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1.9689340945269804,
0.12181532174134417
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[
2.8430538675,
1.7276509454730196,
7.447729178258656
],
[
2.8430538675,
... | [
true,
true,
true
] | Ag2Co2Tb2 | AgCoTb | ABC | [
"Ag",
"Co",
"Tb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [65, 65, 27, 27, 47, 47] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_007__id_agm005640618__trajectory_0__frame_4"
] | [
"alexandria_id:agm005640618"
] | data/MD/0314/MD_8073147949439848162250314.json | null | null |
PO_1006506796072099536529795 | 10065067960720995365297958691639904708992898208912483915248730800791469062701790557987774904639407106131116575320963368229334646835644184289672638083995190 | 2025-04-16T17:41:23 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -99.680315 | [
[
-0.00561463,
0.00516099,
0.01100248
],
[
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[
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[
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[
0.00409297,
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0.00166225
],
[
0.00274931,
0.00114... | [
[
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0,
0
],
[
0,
0.36712505,
-0.01827779
],
[
0,
-0.01827809,
-0.71574666
]
] | false | null | null | null | null | null | 0.013387 | 0.009385 | null | CO_2542071043480840137050993 | 2542071043480840137050993046695625669676086208375691651817435734214683227334035229408019459937377457325062764683489111569283611610375566744879277741075009 | 7934938198413486162531726607960546617485638589568954619840513197727729158272322353839177020255789489978086889764300228686865235459430556479190555812557474 | [
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0
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[
0,
5.06416595,
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],
[
0,
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5.1660794
]
] | [
[
0.7406926525397106,
1.2644261525768625,
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[
2.223629602460289,
2.331322022576862,
2.1982683093438458
],
[
5.187951857460289,
0.8693655874231375,
4.726574930656154
],
[
3.7050149075397103,
-0.19753028257686264,
2.4182938506561547
],... | [
true,
true,
true
] | H8Nb4Rh4 | H2NbRh | A2BC | [
"H",
"Nb",
"Rh"
] | [
0.5,
0.25,
0.25
] | [41, 41, 41, 41, 1, 1, 1, 1, 1, 1, 1, 1, 45, 45, 45, 45] | 16 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_037__id_agm003612708__trajectory_0__frame_10"
] | [
"alexandria_id:agm003612708"
] | data/MD/0551/MD_1077069123310137761280551.json | null | null |
PO_1006532742621211848536072 | 10065327426212118485360721212805158375266374738525581963874837059101675817536573335998959155032237332086035828274822370974506505742506847299692768844391624 | 2025-04-16T16:29:51 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -81.481223 | [
[
-0.00340703,
0.00244662,
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],
[
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0.00243451
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[
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[
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],
[
0.00340703,
0.00067654,
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],
[
0.00340703,
0.001... | [
[
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0,
0
],
[
0,
-0.18944554,
2e-8
],
[
0,
-2e-8,
-0.18944553
]
] | false | null | null | null | null | null | 0.004242 | 0.003562 | null | CO_5976123136593384118911553 | 5976123136593384118911553662090819997696680745627205743175720161985445603207929512529774588035511324210525606625915369320095441379949275517613655212090367 | 11173424353682291648630393767995042161828685958629516347841361858132461765917460393196647540023905075143615015717078530799891123091039647658094733474428484 | [
[
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0,
0
],
[
0,
9.04065151,
-5.21962241
],
[
0,
0,
10.43924483
]
] | [
[
3.0126761067582715,
8.725197684178841,
-2.0670058605544384
],
[
3.0126761067582715,
6.468132314699198,
3.3701231256753945
],
[
3.0126761067582715,
2.8879730211219603,
-1.3031172551209578
],
[
1.0306460532417279,
0.31545382582115816,
7.286628280554438
]... | [
true,
true,
true
] | Ho8SbSe6 | Ho8SbSe6 | A8B6C | [
"Ho",
"Sb",
"Se"
] | [
0.5333333333333333,
0.06666666666666667,
0.4
] | [67, 67, 67, 67, 67, 67, 67, 67, 51, 34, 34, 34, 34, 34, 34] | 15 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_030__id_agm006019355__trajectory_2__frame_0"
] | [
"alexandria_id:agm006019355"
] | data/MD/9217/MD_9521964938561154959839217.json | null | null |
PO_1006598822357668252236191 | 10065988223576682522361918403323152254338076329473043373931573705450022023174331324720470567788349028173541857893332112192397863294708982550381431816562167 | 2025-04-16T17:50:51 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -71.424566 | [
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[
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true,
true
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0.6875,
0.0625
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PO_1006569652449154730219498 | 10065696524491547302194985601565774784043875876563719777279295880575419460655837365889328070984023649035645286307529443118948531531252524022092103331953383 | 2025-04-16T17:41:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -25.120563 | [
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[
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[
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4.386721382198... | [
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true,
true
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PO_1006518996633035772112593 | 10065189966330357721125933467479142717691542315761132650327927257569778293562311952741679083289397480827052381354600172022659115968495614033568506370786157 | 2025-04-16T17:41:26 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -47.298038 | [
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[
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[
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true,
true,
true
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0.6666666666666666,
0.16666666666666666,
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PO_1006562023521792043914382 | 10065620235217920439143825910774660191861984169948753357200763850420655454316955180093953568403437328552228782753593223630518578656467208699416301279323372 | 2025-04-16T17:42:15 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.734718 | [
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[
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[
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3.27112781
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... | [
true,
true,
true
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0.16666666666666666,
0.5,
0.25,
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PO_1006563428321428769450987 | 10065634283214287694509877284751624606305943609401271627478317729335598396463308258663636573301393555100704346031439880883894791409467525347425232613201512 | 2025-04-16T16:48:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -25.672231 | [
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[
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[
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[
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2.62359997069606
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] | [
true,
true,
true
] | CoReSb2 | CoReSb2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [27, 75, 51, 51] | 4 | 3 | 3 | [1, 1, 1] | [
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] | [
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PO_1006593713741999808530328 | 10065937137419998085303280655050420135480109642454096276892056369144321239380308500012013855222026231680725203402294626610851481174393540213773192420306170 | 2025-04-16T17:34:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -27.821264 | [
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[
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_6570157975915160659870705 | 6570157975915160659870705815074442560347818723134451037642412105150845451131013177993926170975189761603651804514673185583775138603109110315779157436741801 | 2566863230694200523202841891899463588884204990676024327037867023747319981829263036650386885970572435264791921945017868643271732666453812891797341896285136 | [
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[
0,
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[
0,
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0
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] | [
true,
true,
true
] | AcAs2Eu | AcAs2Eu | A2BC | [
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"Eu"
] | [
0.25,
0.5,
0.25
] | [63, 89, 33, 33] | 4 | 3 | 3 | [1, 1, 1] | [
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] | [
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] | data/MD/6099/MD_6551719733184269412496099.json | null | null |
PO_1006550585167799439076572 | 10065505851677994390765720936121704428498852499334016985244561766341744122413971965727393065179053986141056622630612843333755965709787719282314991766852852 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -82.548664 | [
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[
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[
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[
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[
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[
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... | [
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[
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[
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] | false | null | null | null | null | null | 0.01831 | 0.010665 | null | CO_1315577352585774624809679 | 13155773525857746248096796359624795100169818339145412189808849318777182126304715104323947759217017929523762792458753335691348690747834653118046286643614811 | 12073231718972241702974514996996451701530840518789717408841253973665441918275747592169688390313345885939540212045537860013226584043384395867019479712412275 | [
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[
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[
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] | [
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10.969418760965127
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[
1.508372445,
1.508372445,
13.837522402834148
... | [
true,
true,
true
] | Mn4SnTi5 | Mn4SnTi5 | A5B4C | [
"Mn",
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"Ti"
] | [
0.4,
0.1,
0.5
] | [22, 22, 22, 22, 22, 25, 25, 25, 25, 50] | 10 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm006110803"
] | data/MD/7486/MD_1737068217352885973857486.json | null | null |
PO_1006509051596786483780637 | 1006509051596786483780637583453588437376000370335957419822067549156887448178747215116749565916862319779978653370656095730112732190920135945216322488655950 | 2025-04-16T16:33:14 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -56.057875 | [
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[
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[
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[
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[
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[
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]
] | false | null | null | null | null | null | 0.007115 | 0.003591 | null | CO_1751296429663968418127498 | 1751296429663968418127498771776157454594686372389746932481122487150731408127383327837452933741982429577067997360010362949365542270902794400758008166558162 | 389501025455239067534636575325500390384149690260075172276463416552875597422490006297324398888869455764409260582505026290916346711212097926318603800368671 | [
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[
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] | [
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[
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[
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0,
0
],
[
1.051404725331946,
3.641846892415557,
1.655621149105482
]... | [
true,
true,
true
] | BiCo2F8Tl | BiCo2F8Tl | A8B2CD | [
"Bi",
"Co",
"F",
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] | [
0.08333333333333333,
0.16666666666666666,
0.6666666666666666,
0.08333333333333333
] | [81, 27, 27, 83, 9, 9, 9, 9, 9, 9, 9, 9] | 12 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_045__id_agm004911554__trajectory_0__frame_55"
] | [
"alexandria_id:agm004911554"
] | data/MD/3652/MD_1057710170915915936643652.json | null | null |
PO_1006502136798797404880109 | 10065021367987974048801091851580918081349076189297484019938359805494081694434620205243754590773479188756778865362104607941077977522125294381165555702614261 | 2025-04-16T17:54:59 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -131.067269 | [
[
0.00594545,
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0.00143645
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[
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[
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[
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.006518 | 0.003694 | null | CO_9455020271202751268150453 | 9455020271202751268150453093727759600827762441521655372809904928578337545819549574668308278891906274544803762029056434486273325517625660351583456083386512 | 2188265409866640827163790446795742980441478028633193175146294517227384037673663121407216913755434511485897946156417089318936858929552621540559710319289652 | [
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[
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1.92241733
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[
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4.43967109,
17.27869533
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] | [
[
1.0005957058705472,
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[
6.1423170812783425,
5.227434734033538,
4.337820338948661
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[
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[
0.5612409992534909,
5.094550505026419,
12.840395383805344
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[... | [
true,
true,
true
] | Cl14I2Mo8 | Cl7IMo4 | A7B4C | [
"Cl",
"I",
"Mo"
] | [
0.5833333333333334,
0.08333333333333333,
0.3333333333333333
] | [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] | [
"alexandria_3d__file_alex_go_aad_022__id_agm006052759__trajectory_0__frame_190"
] | [
"alexandria_id:agm006052759"
] | data/MD/0368/MD_2145489196250331391650368.json | null | null |
PO_1006509901851068748496500 | 10065099018510687484965004830941569495161077149570993381074780558402488095186941888564688365803790306512676554322005468167099851592192974767302914532632252 | 2025-04-16T17:33:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.311598 | [
[
0,
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[
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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
],
[
0,
0,
-0.04043912
]
] | false | null | null | null | null | null | 0.013418 | 0.00685 | null | CO_1302014707669883332491539 | 13020147076698833324915393918388287273196891446477545218994054875520772046183363374292714424955591054955807943989751664509644843938943715354774253229136255 | 1688350935421777231892792474218038644521053754706900091518607489244544098446723447024648025240440599233249283280459419585696803936840735222355752710111758 | [
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0
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[
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0
],
[
0,
0,
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] | [
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[
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[
0,
0,
7.01724265152548
],
[
1.25109898,
1.435257125,
2.046859572577115
]
] | [
true,
true,
true
] | CrMnTa2 | CrMnTa2 | A2BC | [
"Cr",
"Mn",
"Ta"
] | [
0.25,
0.25,
0.5
] | [24, 25, 73, 73] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_045__id_agm004409148__trajectory_0__frame_12"
] | [
"alexandria_id:agm004409148"
] | data/MD/5712/MD_9446091702169345190675712.json | null | null |
PO_1006531457266958434572163 | 10065314572669584345721632376875161292550969970721627219533225523378156387494768543157309037044379286708993732907673228879189948851470322372198629905434064 | 2025-04-16T16:32:22 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -33.830082 | [
[
0,
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0.00312962
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | [
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0
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[
0,
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0.01144654
],
[
0,
0.01144688,
-0.00973788
]
] | false | null | null | null | null | null | 0.005149 | 0.002575 | null | CO_2019170506637123529471721 | 2019170506637123529471721380593439746947614980222962815914806889171758749493711039785147255865232806425814069940528595671162024066083252908979628289513773 | 3601738650729638199828444951770154202709256496930372357544963500005374402350257675079529707734953776118230004719999518215843491379072899576105152144931737 | [
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[
0,
2.76343365,
0.01432008
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[
0,
2.72178547,
5.35438694
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] | [
[
0,
2.759643670981335,
0.0373800740622408
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[
0,
2.746399539018665,
2.6612935159377593
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[
2.02666952,
1.37130478,
1.342176755
],
[
2.02666952,
4.11391434,
4.026530265
]
] | [
true,
true,
true
] | Mo2OsZn | Mo2OsZn | A2BC | [
"Mo",
"Os",
"Zn"
] | [
0.5,
0.25,
0.25
] | [42, 42, 76, 30] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_025__id_agm004105324__trajectory_0__frame_11"
] | [
"alexandria_id:agm004105324"
] | data/MD/0621/MD_9704595105949160535010621.json | null | null |
PO_1006509184320841997474013 | 10065091843208419974740137024155493253650094592626998019577363264025589078572817872074507526137639483177926015789792761944415701262610023843341082848658855 | 2025-04-16T17:50:49 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -297.10925 | [
[
-0.00502761,
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0.00243823
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[
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0.00143952
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[
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[
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0.00298412
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[
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0.00157384
],
[
0.0038199,
0.00212... | [
[
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[
-0.00150731,
0.0511883,
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],
[
-0.03276523,
-0.04051865,
0.0103426
]
] | false | null | null | null | null | null | 0.014448 | 0.004388 | null | CO_2957482294560750257741450 | 2957482294560750257741450734220407349771538288947318772829490658687206406124855554031059373757786528319245546848385714009316381600102279135509341929196222 | 6863774526172118688303290381412741167502995485907231469988950923357444638258513838934060502697184743280444220673023749951786315054157097755733019383414131 | [
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[
4.27337962,
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[
4.40947972,
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] | [
[
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[
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[
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1.117629725410584
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[
8.868545059654314,
1.917056071061144,
9.037827370858105
],
[
... | [
true,
true,
true
] | Ba11Bi9O30 | Ba11Bi9O30 | A30B11C9 | [
"Ba",
"Bi",
"O"
] | [
0.22,
0.18,
0.6
] | [56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 83, 83, 83, 83, 83, 83, 83, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 50 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_036__id_agm003275820__trajectory_0__frame_102"
] | [
"alexandria_id:agm003275820"
] | data/MD/5776/MD_8491223213269144417575776.json | null | null |
PO_1006587911921797869879639 | 1006587911921797869879639818855970316964660231247189451456653402716257776760157234508529206316546720922026346251151924597948049321467193904309440112859749 | 2025-04-16T16:45:47 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -124.102501 | [
[
-0.00758189,
-0.00441329,
-0.0031303
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[
0.00758189,
0.00441329,
0.0031303
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[
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0
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[
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[
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0
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[
0,
0,
0
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[
0.00287206,
0.00167178,
-0.00454362
],
[
-0.00729715,
-0.0042... | [
[
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[
-0.05500881,
0.58676606,
-0.02271125
],
[
-0.03901722,
-0.02271125,
0.60267687
]
] | false | null | null | null | null | null | 0.011393 | 0.006709 | null | CO_5872931189038780745025668 | 5872931189038780745025668421932156454988928669633211673235571789581419932750925472518457863251659040795300660181909628644452233452232349008666763684155919 | 6830618550262711120856104043791949321787641388398716413488854058215069973727564638310777171482159361345316642967570172185852290550865292908773671790832754 | [
[
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[
3.71359954,
6.26241283,
0.09677359
],
[
3.71359954,
2.16162236,
5.87831339
]
] | [
[
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5.31381205130885,
3.7690356794355626
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[
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3.24666033869115,
2.3028248905644375
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[
0,
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0
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[
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0.0682186,
0.048386795
],
[
1.85679977,
3.131206415,
0.048386795
],
[
1.85679977,
... | [
true,
true,
true
] | Ba2O12Rh3Ta | Ba2O12Rh3Ta | A12B3C2D | [
"Ba",
"O",
"Rh",
"Ta"
] | [
0.1111111111111111,
0.6666666666666666,
0.16666666666666666,
0.05555555555555555
] | [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"
] | data/MD/0198/MD_9023620914551187235140198.json | null | null |
PO_1006598665620893733267226 | 10065986656208937332672265541981386756390659089589226428345985915916228234011206767345523889079687929289302489341025778617416367272524456210112004868427275 | 2025-04-16T16:50:09 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -68.100608 | [
[
-0.00552647,
-0.00629211,
0.00159435
],
[
-0.00666558,
-0.00198969,
-0.00492806
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[
0.00090742,
-0.01218784,
-0.00819804
],
[
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0.00581555,
-0.00367901
],
[
-0.00210536,
-0.00158835,
0.00754517
],
[
0.01803099,
-0.... | [
[
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0.01394312
],
[
0.04959677,
-0.14406565,
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],
[
0.01394309,
-0.0227517,
-0.14014864
]
] | false | null | null | null | null | null | 0.030751 | 0.013452 | null | CO_2928097101289251467366829 | 2928097101289251467366829366760741986324827975031525662753122566852066614701527524877987052436516873618519237982900829689800168553388644783062360166874763 | 13394256234722718243809815161377537103462564256661180850004235351543283252094360175033525827462596784082986473633092880551186211737378872677793683730081926 | [
[
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[
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6.82453353,
-2.91611394
],
[
-0.19900402,
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7.69541533
]
] | [
[
2.9632341127701856,
2.369001562784723,
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[
3.448988754593083,
0.5342944074796377,
1.7883236219309422
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[
0.3205827610732437,
2.3872157741790128,
1.5187102283506686
],
[
5.613671126435253,
1.3003303761575888,
4.4487844240543115
],
... | [
true,
true,
true
] | 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 | 1006505114312040376097632615923844477563376311543606675118417740102912952583324764112362492070471376873975953536635215729524685255901155929246194862994766 | 2025-04-16T17:45:46 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -39.821355 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
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[
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[
0.00140392,
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],
[
0.00140392,
-0.04817952,
-0.03939303
],
[
-0.00140392,
0.04... | [
[
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2.54743341
],
[
-4.46118769,
1.24055132,
-7.80045871
],
[
2.54743557,
-7.80045921,
3.86950388
]
] | false | null | null | null | null | null | 0.06225 | 0.033114 | null | CO_1328519746084881193381023 | 13285197460848811933810236830862398302851099422099829264714204455617982856882971850190591433069277816567486379719333242957467511890085203438152356743217295 | 7509520806825989529189699537755512976523353306050006651427289436142212559872978399834643400450174423461121715537349833113105512221343303353289022884874104 | [
[
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],
[
-2.17991462,
4.26761447,
1.32882743
],
[
-0.01612474,
0.28652671,
8.54504524
]
] | [
[
1.0392854901459103,
0.04892529299112101,
2.134199901910225
],
[
0.9379801498540901,
4.414386597008878,
7.731419718089776
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[
0.9966951900000001,
2.0883925899999998,
0.66028719
],
[
-1.09801968,
2.27707059,
4.936936335
],
[
-1.0859600769814866,
... | [
true,
true,
true
] | Cu8Li2Zn2 | Cu4LiZn | A4BC | [
"Cu",
"Li",
"Zn"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [3, 3, 30, 30, 29, 29, 29, 29, 29, 29, 29, 29] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_015__id_agm003739039__trajectory_0__frame_7"
] | [
"alexandria_id:agm003739039"
] | data/MD/2782/MD_7992499858550720217772782.json | null | null |
PO_1006592161880314116584924 | 10065921618803141165849247695032281236264795817536449944188717362823791879323125645902403181471997057824038611901084688070942082622950012098104010537468911 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.575021 | [
[
0,
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0.08372779
],
[
0,
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0.08372779
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[
0,
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[
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[
0,
0.02262551,
0.07577146
],
[
0,
-0.02262551,
0.07577146
],
[
0,
-0.02262551,
... | [
[
5.60786982,
0,
0
],
[
0,
-10.29204786,
0
],
[
0,
0,
10.4404307
]
] | false | null | null | null | null | null | 0.313162 | 0.177373 | null | CO_1330275527547311190036286 | 1330275527547311190036286619417654649088897952033713958599047893276736858523565527660511444627120511994258654601392327888377077547694941146182126529922552 | 9498550418211489290811488591160171192061541557641939651832623469325515237969463613044379469559699994812929079148932271373383053232129275443516816381699895 | [
[
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0,
0
],
[
-3.03483687,
8.46226786,
0
],
[
0,
0,
7.04398064
]
] | [
[
3.034839898915262,
1.559769273843773,
3.236587454534347
],
[
3.034833826084738,
6.902498586156228,
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],
[
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6.902498586156228,
3.8073931854656533
],
[
0.000003033915262560468,
1.559769273843773,
0.28540286546565... | [
true,
true,
true
] | Bi4F4I4 | BiFI | ABC | [
"Bi",
"F",
"I"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [83, 83, 83, 83, 53, 53, 53, 53, 9, 9, 9, 9] | 12 | 3 | 3 | [1, 1, 1] | [
"sAlex__agm003608630_2_76__id_2638213",
"alexandria_3d__file_alex_go_aac_023__id_agm003608630__trajectory_0__frame_53"
] | null | data/MD/2346/MD_5633602368892772991982346.json | null | null |
PO_1006599934643922133099056 | 10065999346439221330990566006632647072715811461489917784399927646204380440233270920649981706515108573810833407030017663738491256378641927488020701829437821 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -81.42219 | [
[
0.01114883,
0.0227624,
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[
-0.01114883,
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0.04642474
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[
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[
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[
-0.01095029,
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0.01389469
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[
-0.0029316,
0.00822855... | [
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[
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[
0.42253423,
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] | false | null | null | null | null | null | 0.052893 | 0.023374 | null | CO_9511173879583858356499517 | 9511173879583858356499517227248619468268461964837876812755489931651120040814824009913884940020680087792223780521117300926175950536407764238864517353741917 | 352427891111085467270189586660618037456065412983138953644287001041591340733984037149119083740961252409742484427176600125364072603978876727978723891025104 | [
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[
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4.35734348,
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[
0.55401086,
1.92933352,
10.58676193
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] | [
[
1.6756881095120177,
2.317062022224216,
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[
2.9525352604879824,
2.0078692352757836,
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[
3.0415901856463172,
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[
0.0031400454159957957,
2.993135886415466,
0.7740100624226359
]... | [
true,
true,
true
] | F4O4Pu2 | F2O2Pu | A2B2C | [
"F",
"O",
"Pu"
] | [
0.4,
0.4,
0.2
] | [94, 94, 8, 8, 8, 8, 9, 9, 9, 9] | 10 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_046__id_agm005844917__trajectory_0__frame_167"
] | [
"alexandria_id:agm005844917"
] | data/MD/6536/MD_9037099798845424908096536.json | null | null |
PO_1006569250590189555288949 | 10065692505901895552889498783146949535287105780291723727239130670163734853494174922034081236384826829483476984245735742163613112447061999114715203154516882 | 2025-04-16T16:48:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -33.759386 | [
[
-0.0528165,
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0.29004635
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[
0.0528165,
0.03051014,
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[
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[
0.01005879,
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[
0.09366832,
0.05410872,
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],
[
-0.09366832,
-0.05410... | [
[
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3.0052688
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[
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1.73603251
],
[
3.00526874,
1.73603247,
7.77374912
]
] | false | null | null | null | null | null | 0.296391 | 0.197611 | null | CO_2118296960080392495425903 | 2118296960080392495425903152376301623504949560034568628835551338779061585143690902890505542321227089946941693163103517558084773081720761109374198045227866 | 12623200952021155970152145094968487125141723912816709105840328568957418608796606194060668183613121597985813992133234656331163614028360555238899962929301097 | [
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[
2.28762114,
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[
0.45180929,
0.2609935,
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] | [
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4.849086856518237,
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4.7006841320014585
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[
2.5594442234817643,
1.478496163172144,
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[
4.874929682768604,
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0.7781195261344847
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[
2.5336013972313953,
1.4635677201995192,
6.997002443865515
],
[
... | [
true,
true,
true
] | Ce2Si2Tb2 | CeSiTb | ABC | [
"Ce",
"Si",
"Tb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [65, 65, 58, 58, 14, 14] | 6 | 3 | 3 | [1, 1, 1] | [
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] | null | data/MD/9900/MD_1108084512554857714669900.json | null | null |
PO_1006582975545489863216147 | 10065829755454898632161471278796123401996828857563746786179036801629074276732323064846989268011351509314572442143758549921959502371505840498313805042754011 | 2025-04-16T17:35:49 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -28.726873 | [
[
0.04009574,
0.01429424,
0.0547577
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[
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[
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[
0.05743241,
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] | [
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[
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1.74651126,
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[
0.80956312,
0.28861138,
1.50091979
]
] | false | null | null | null | null | null | 0.115645 | 0.066353 | null | CO_3225194406393582064469183 | 3225194406393582064469183863775151545929507838018719964367699208793213160888593236613742758984563926128660056093472200803975118214555561667003409885249461 | 3942516034942026009973146405763151454744950851342089596518194022159963555438950404423471211974058483456223379520420359228131643956185019997776871573189232 | [
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[
3.56473628,
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[
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] | [
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1.71055074013111,
2.77852492656577
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[
2.225691241084589,
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[
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[
5.192285586344618,
1.8510634955822083,
5.222488952248823
]
] | [
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"
] | data/MD/2537/MD_5805895485832415186232537.json | null | null |
PO_1006557160156543362880912 | 10065571601565433628809120624623667385321576295369858865827900177412121215501404773443037616042011940626811529286204309396886100560068018513543158035303644 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -45.02197 | [
[
0,
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[
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[
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[
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[
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[
0,
0,
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[
0,
0,
0
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] | [
[
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0
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[
0,
0.10865209,
0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.006118 | 0.003092 | null | CO_9690951532105843283432195 | 9690951532105843283432195366624483921246168184779291272517322063261063793676618157514667608578237819276939301971213457651545964678184575454395395355671389 | 4733861517627772748485791593961605347647742851684452363866495290145187446865432981967663772456275285373077023747917054449174431450925948589675542390986053 | [
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0
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[
0,
4.44142907,
0
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[
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8.23856567
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] | [
[
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2.7969349630770264
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[
2.2207145539046103,
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5.4416307069229735
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[
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0
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[
2.220714535,
0,
0
],
[
-0.000002224399454385566,
0.0000022243994540265386,
6.071... | [
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 | 10065096153567014970075108342480953079800038820188462709784166553199403920405867936349828468149453184765274768856723719267852978351048039662514037908688836 | 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,
-0.68089471
]
] | false | null | null | null | null | null | 0.018487 | 0.009243 | null | CO_1071322025957730408993840 | 10713220259577304089938402707579123006558292515103895798370782213812466279125109106714392847189058172171202521825210117864501858000516656075238473603032591 | 2489727739274965008080226186363830176974496625970017344096763308815836719360655840885138916299889581886141499530567215399654972681923168653448581145500358 | [
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0
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[
0,
3.117169,
0
],
[
0,
0,
6.5918
]
] | [
[
0,
0,
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[
0,
0,
3.3179560968820003
],
[
1.5585845,
1.5585845,
1.64795
],
[
1.5585845,
1.5585845,
4.94385
]
] | [
true,
true,
true
] | Mo2SeW | Mo2SeW | A2BC | [
"Mo",
"Se",
"W"
] | [
0.5,
0.25,
0.25
] | [42, 42, 34, 74] | 4 | 3 | 3 | [1, 1, 1] | [
"sAlex__agm004316339_2_4__id_7756330",
"alexandria_3d__file_alex_go_aag_018__id_agm004316339__trajectory_0__frame_0"
] | null | data/MD/0122/MD_6236591931426153124040122.json | null | null |
PO_1006514049066199353852302 | 10065140490661993538523021956894746396707653102561570568733541752773264872503605895896715661514230898710695656722106603080778947967864252450101403383079220 | 2025-04-16T17:49:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -66.280889 | [
[
0,
0,
0
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[
0,
0,
0
],
[
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[
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[
0.02762604,
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[
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] | [
[
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0,
0
],
[
0,
2.98404789,
0
],
[
0,
0,
2.98404789
]
] | false | null | null | null | null | null | 0.04785 | 0.0319 | null | CO_3631392703907370737258153 | 3631392703907370737258153129701576952678894016181017247305216428030639790016151589104267098701442564218640951381568802681404210119554800676540987031297872 | 3083153986148081421821383887092889760500246431719705376810440113817381458759572290656480532365892967516350072748247363663657152891874300456187734791271482 | [
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[
3.87730578,
0,
3.87730578
],
[
3.87730578,
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0
]
] | [
[
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[
0,
0,
0
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[
2.908273002139777,
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4.846338519087165
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[
4.846338519087165,
4.846338519087165,
2.908273002139777
],
[
4.846338519087165,
2.908273002139777,
4.846338519087165
],
... | [
true,
true,
true
] | LaTaW4 | LaTaW4 | A4BC | [
"La",
"Ta",
"W"
] | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [57, 73, 74, 74, 74, 74] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_071__id_agm005473367__trajectory_0__frame_1"
] | [
"alexandria_id:agm005473367"
] | data/MD/9529/MD_3616893707831653567469529.json | null | null |
PO_1006542108638679717770810 | 10065421086386797177708104438270037237224602259165746796982006115662084501403680372399599218282680662910645323018253009321002221473955248353458995073028296 | 2025-04-16T17:54:05 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -180.280446 | [
[
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0.00017128,
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],
[
0.00553688,
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0.00306171
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[
0.00568091,
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[
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00175457,
0.006... | [
[
0.09502132,
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],
[
-0.03773885,
0.11684107,
0.07240278
],
[
-0.01944689,
0.07240278,
0.12219417
]
] | false | null | null | null | null | null | 0.008242 | 0.004831 | null | CO_1074605383856911405992085 | 1074605383856911405992085742016788927277449663279929701861490262461906998165506896976686441279330778968008924876467447396593919613334123191011265705822651 | 3489429420244469530958493495503927396307055535254255151178674086664118299028558811356983229554666067221881201159484192254238474704618238255232695744094719 | [
[
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3.62751884
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[
3.21765215,
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2.31657464
],
[
0.17954107,
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]
] | [
[
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[
3.767666733036896,
2.1394445172905194,
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[
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10.23508892578466
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[
3.479810991666373,
5.75240912729052,
3.8542608842153396
],
[
... | [
true,
true,
true
] | F22Ge2Hf4 | F11GeHf2 | A11B2C | [
"F",
"Ge",
"Hf"
] | [
0.7857142857142857,
0.07142857142857142,
0.14285714285714285
] | [72, 72, 72, 72, 32, 32, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9] | 28 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_011__id_agm005728162__trajectory_1__frame_18"
] | [
"alexandria_id:agm005728162"
] | data/MD/2735/MD_7471353609055962943352735.json | null | null |
PO_1006534586173189822012340 | 10065345861731898220123406420002152345683703970245740568672283312817938116460087000660861624230676940182989257938106484577948982357843736514921832158822424 | 2025-04-16T16:46:19 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.107254 | [
[
-0.12458011,
0.20011933,
0.0762268
],
[
0.24293317,
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[
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[
0.12476012,
0.00120433,
0.11676399
],
[
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0.0267745,
0.07901448
],
[
-0.08064041,
0.14051645,... | [
[
-1.3432148,
5.11717947,
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],
[
5.11718071,
20.33068314,
4.72621468
],
[
8.57440468,
4.7262125,
23.73737282
]
] | false | null | null | null | null | null | 0.397576 | 0.232704 | null | CO_1245756908903963078230523 | 12457569089039630782305230663537294402579994089895146132633743716495314412594371734469984444662331124123918329286872741543603570815562538570750477163907030 | 10368055133952605265197738350127683278844622957239618675898828620924890302614563568347525936096527340187909013275350663227319479904716129881690350744694805 | [
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2.30640603
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[
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3.98279576,
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],
[
0.94242237,
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5.43639157
]
] | [
[
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2.1005526758140642,
0.5790324827807322
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[
3.3440513920677715,
0.2536892455138631,
5.483765857121165
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[
1.618547931611433,
1.7724038171348113,
4.2906944766796755
],
[
-0.17909854759868565,
0.47947484230818316,
0.3377868852968175
... | [
true,
true,
true
] | H7FeNi2 | FeH7Ni2 | A7B2C | [
"Fe",
"H",
"Ni"
] | [
0.1,
0.7,
0.2
] | [1, 1, 1, 1, 1, 1, 1, 26, 28, 28] | 10 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aao_006__id_agm006200829__trajectory_0__frame_56"
] | [
"alexandria_id:agm006200829"
] | data/MD/5233/MD_1116070999809359005905233.json | null | null |
PO_1006562812309017708320466 | 10065628123090177083204666087755144291812388226648240362472495821738903564653112401935625204613275916774820686886308664824369161557502142417167979476990480 | 2025-04-16T17:45:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -22.977622 | [
[
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.078069 | 0.045896 | null | CO_1218998490691883432476517 | 12189984906918834324765179483991910614611040532787209365014165833278455391571902655275420374974823090149062727535107450032145418603635240152377080748442919 | 1609708367484809729256145485512204338116389896816715172897865840245559766920440761056333814838492012080476358274752935486252389553829830223684172125943591 | [
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[
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[
... | [
true,
true,
true
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0.3333333333333333,
0.6666666666666666
] | [30, 30, 30, 30, 25, 25] | 6 | 2 | 3 | [1, 1, 1] | [
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"alexandria_id:agm002162708"
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PO_1006567502046588540459082 | 10065675020465885404590820468561092369139788854926112953922342000724889947592610252254398774923102611429607089762069528708445961413947726988951079173349395 | 2025-04-16T17:33:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.881287 | [
[
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[
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.354202 | 0.117028 | null | CO_6870302373083777657624341 | 6870302373083777657624341785976431366239746135667303371036633014626662935311364835362233521855719039373669506130158250081337945700588129656027148312995361 | 1434994324996325684025252380813608605184627128358638905534538648972333433763543949316305056879427710000780365475629634084128946046868986624926164438617448 | [
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[
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[
0,
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[
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[
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[
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1.1554405073717233,
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[
-3.17678526257545... | [
true,
true,
true
] | H7Ac3Rh2 | Ac3H7Rh2 | A7B3C2 | [
"Ac",
"H",
"Rh"
] | [
0.25,
0.5833333333333334,
0.16666666666666666
] | [89, 89, 89, 1, 1, 1, 1, 1, 1, 1, 45, 45] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aak_004__id_agm006382472__trajectory_0__frame_24"
] | [
"alexandria_id:agm006382472"
] | data/MD/7772/MD_9414071996426534139637772.json | null | null |
PO_1006520199722456593708559 | 1006520199722456593708559042969257598375843302449211520550502868678013492349752937629687419654166937959837693612622077341211820950403183403445278566313328 | 2025-04-16T17:41:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.863836 | [
[
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-0.0556157
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[
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[
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[
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[
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[
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[
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1.87046316
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] | false | null | null | null | null | null | 0.089514 | 0.053304 | null | CO_6366891536210320142458124 | 6366891536210320142458124638147202400819094844623055913074614890264825706493311809857277736290621055818726013205160390364801208513903646447253905532228554 | 10959360458616467671975806784403580648548571146151063331996871181194642799827282469276412500980959182675679929815601408278624663732734035624873659185666652 | [
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[
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7.10984083,
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[
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] | [
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4.291320621144841,
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[
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[
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[
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5.8318617359655445,
3.280206591149451
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[
-0.0821113273819178,
... | [
true,
true,
true
] | IrMn2S6 | IrMn2S6 | A6B2C | [
"Ir",
"Mn",
"S"
] | [
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] | [25, 25, 77, 16, 16, 16, 16, 16, 16] | 9 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_018__id_agm005757148__trajectory_0__frame_12"
] | [
"alexandria_id:agm005757148"
] | data/MD/8186/MD_3437814124946100629808186.json | null | null |
PO_1006525742233377176903818 | 10065257422333771769038180377015511791372666371225802434388713439634303475813768756368458240644224190010794871138763451581074253002219142544176744761689593 | 2025-04-16T16:29:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -134.94065 | [
[
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0.25330509
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[
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[
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[
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[
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[
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[
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[
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[
0,
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0
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[
-0.38378884,
0,
1.53730667
]
] | false | null | null | null | null | null | 0.888404 | 0.463222 | null | CO_1145818092047555923501118 | 11458180920475559235011185409433152120980113358404523508885948248453804000104406739944658982744947920149566325283816145653473666057930103033259203361366643 | 5162105176415814170581411698029850503193012014543902782123483746615955252139103190081156535427527625886201699139212476051274797276216815256910335806766079 | [
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[
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[
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] | [
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[
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[
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[
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2.994365427770093,
2.1138134199522263
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[
0.093872435,
... | [
true,
true,
true
] | Mn6Ni2O12 | Mn3NiO6 | A6B3C | [
"Mn",
"Ni",
"O"
] | [
0.3,
0.1,
0.6
] | [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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"alexandria_3d__file_alex_go_aac_024__id_agm003579363__trajectory_0__frame_3"
] | null | data/MD/9887/MD_1733409961264965762359887.json | null | null |
PO_1006586221556039605660771 | 10065862215560396056607710228198920172786904561859798161350071702234476861632060764070147534368092160859963856540198867357168154319876479785485985680584282 | 2025-04-16T17:54:59 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -139.062021 | [
[
0,
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[
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[
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[
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[
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[
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0.03116093
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[
0,
0.06701625,
... | [
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[
0,
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],
[
0,
0.75475926,
-2.16862998
]
] | false | null | null | null | null | null | 0.154233 | 0.084659 | null | CO_6481994147103695784435223 | 6481994147103695784435223600512234536965804399680452437291892380318487540982166477207204224154286871557050074692254292169407219061926646688816401091599251 | 7688038987301647132982330119561413808320735846612077024144304559534093751581094921135941602844466403284708008131145262100823344093809618144547243628758420 | [
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[
0,
10.49138984,
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[
0,
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11.32026753
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] | [
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[
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10.024911843262466,
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[
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4.556962046670777,
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[
0.9901118525,
5.959084853329223,
-0.13571177926054387
],
[
2.9703355575,
... | [
true,
true,
true
] | S12Tb2Y6 | S6TbY3 | A6B3C | [
"S",
"Tb",
"Y"
] | [
0.6,
0.1,
0.3
] | [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] | [
"alexandria_3d__file_alex_go_aad_036__id_agm005984387__trajectory_0__frame_2"
] | [
"alexandria_id:agm005984387"
] | data/MD/1918/MD_1615208223740892988221918.json | null | null |
PO_1006519634001522984839734 | 10065196340015229848397341559885706276170793095311690360967675443825965401022417119936038327605961921983307216816119229521788918369167419720924113349411729 | 2025-04-16T17:41:26 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -46.99485 | [
[
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0
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[
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[
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[
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[
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[
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[
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[
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0,
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[
0... | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.025626 | 0.018465 | null | CO_7566382897242226073729013 | 7566382897242226073729013297382830416236743827294455790110892184123311545304731436370720078388600346202247433243241291654273903782966937937042979652751335 | 5853307931197225799130938425918184903069532260834484005350302762134525836666518772986134885602840634358639401655643146417154836573614619315493247098739079 | [
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[
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0
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[
0,
0,
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] | [
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2.887967035
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[
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2.887967035
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1.3747542725,
0
],
[
0,
0,
0
],
[
0,
2.749508545,
0
],
... | [
true,
true,
true
] | Ge4Mg2Ni2Tb2 | Ge2MgNiTb | A2BCD | [
"Ge",
"Mg",
"Ni",
"Tb"
] | [
0.4,
0.2,
0.2,
0.2
] | [65, 65, 12, 12, 28, 28, 32, 32, 32, 32] | 10 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_019__id_agm005005742__trajectory_0__frame_4"
] | [
"alexandria_id:agm005005742"
] | data/MD/5233/MD_1116070999809359005905233.json | null | null |
PO_1006555186947975777385362 | 1006555186947975777385362433559265121054328371175372383496979886428195997605975045817217402832011461442463333403996009396740022461141482623057310294263869 | 2025-04-16T17:44:41 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -17.150281 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
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[
0.03041747,
-1.02657663,
-0.312057
],
[
0.08347564,
-0.312057,
-1.76923331
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1288003487798180523886870 | 12880034877981805238868708299748329541520628575633085909316037738662489249754546493712414984866317766462346580056008990577050002383108479535349484046851902 | 12110669248248010187602774009262687786983563239975599482917732055033626925843387041932341213528285105767847624098140321081286310127376865180883286977328488 | [
[
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[
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3.55976597,
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],
[
0.94347768,
0.83631388,
2.29506975
]
] | [
[
2.028279675,
1.780985755,
0.002684535
],
[
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2.198039925,
1.1471931050000002
],
[
0,
0,
0
],
[
4.0565569,
0.41925970999999995,
1.15056118
]
] | [
true,
true,
true
] | Be2KRe | Be2KRe | A2BC | [
"Be",
"K",
"Re"
] | [
0.5,
0.25,
0.25
] | [75, 19, 4, 4] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_070__id_agm004345375__trajectory_0__frame_1"
] | [
"alexandria_id:agm004345375"
] | data/MD/5017/MD_8611451029481927570685017.json | null | null |
PO_1006540166756109321193861 | 10065401667561093211938616695194455803886483498559961693247283896448233818292073948567186292491632099659135719554579096759391778152211154717156672494555858 | 2025-04-16T17:54:05 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -13.859142 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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0.01242808,
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[
-0.02252378,
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0.01053633
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] | [
[
0.04275011,
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1.10562738
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[
0.53118406,
-0.62683614,
0.61005854
],
[
1.10562741,
0.61005855,
-2.15465997
]
] | false | null | null | null | null | null | 0.027799 | 0.0139 | null | CO_1178448122471394704919098 | 11784481224713947049190983671721124061050580382270033737401784522993359174945247134807119170347025083078989898694364683938946783410581393601345877948131367 | 8529606201470677307957229611216811873999258849775650792067964672895999360778547518309143996904984979445268321794548948954300829611610317553759180553431141 | [
[
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0.04012678
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[
2.01450182,
3.3570364,
0.04012678
],
[
1.90726457,
1.05238261,
7.53461257
]
] | [
[
5.8769361075,
3.2427516675,
5.7111495975
],
[
1.9589787024999998,
1.0809172225,
1.9037165325
],
[
1.90171382117253,
1.0493198406314763,
7.390072125337915
],
[
3.92350815382747,
2.1648972143685237,
3.951973509662085
]
] | [
true,
true,
true
] | AlMgSb2 | AlMgSb2 | A2BC | [
"Al",
"Mg",
"Sb"
] | [
0.25,
0.25,
0.5
] | [13, 12, 51, 51] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_063__id_agm003955330__trajectory_0__frame_14"
] | [
"alexandria_id:agm003955330"
] | data/MD/3107/MD_8553168065525333734513107.json | null | null |
PO_1006576223503294365573895 | 10065762235032943655738957839146222629094443559887480016959453953590420659842122345784018424257323363208009371401081870044091329735413938107265991546144414 | 2025-04-16T17:54:52 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -27.615077 | [
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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