Alexandria -- ColabFit
Collection
MD trajectory datasets from Alexandria in ColabFit format • 4 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000031163786654251882390 | 1000031163786654251882390203062356445156183682339392843293149481470509019839300720896541368184452945481557272441408246106603180588904525727112756933717113 | 2025-04-25T20:51:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -137.607949 | [
[
0.04000737,
-0.01351559,
0.03330667
],
[
-0.02740022,
0.02847347,
0.02768607
],
[
-0.05993773,
0.0142808,
-0.04121689
],
[
-0.02256141,
0.03802155,
-0.01151961
],
[
0.01475129,
-0.01424255,
-0.01818247
],
[
0.01783783,
0.02464... | [
[
-18.79170287,
2.04332358,
-2.87024229
],
[
2.04332357,
-13.25499475,
-1.34542
],
[
-2.87024228,
-1.34542,
-9.20895641
]
] | false | null | null | null | null | null | 2.419682 | 1.602006 | null | CO_3503706628816354150311267 | 3503706628816354150311267453731972510202478953850985476163672279054250330664280729013766771742937558853732933792940807463196587656457474859123122651974362 | 7546219362725986602112960261992174200188905393223846722331766022816522578307614435125213133569212855511573099272280688103190959538482129758981580184713247 | [
[
20.87078692,
0,
0
],
[
-10.43539346,
18.07463167,
0
],
[
0,
0,
3.58672393
]
] | [
[
8.629571370904742,
7.445911392593678,
0.0441112883858657
],
[
5.22615712089376,
13.030057640768543,
3.462435265953589
],
[
0.7609473257941812,
6.167097763872588,
0.4127346882572577
],
[
2.777392596205087,
9.793407139405721,
1.8413574243313804
],
[
... | [
true,
true,
true
] | C6O12 | CO2 | A2B | [
"C",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019892__trajectory_0__frame_0"
] | [
"alexandria_id:agm1000019892"
] | data/MD/2466/MD_5525853109232524262292466.json | null | null | null | {"input": {"ENAUG": 644.873, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5525853109232524262292466761601122797171186802213847709218335040829556727242386612520618986306607579235784879216788411909010152415242978492881826685832019", "id": "MD_5525853109232524262292466"} |
PO_1000029232312066469265184 | 10000292323120664692651846254886329486717788590402889203080153372519523223301668029564237741287300348973051058685171037689247044381123604897274524214971278 | 2025-04-25T20:51:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.33052 | [
[
0.19143169,
-0.15147067,
-0.13105706
],
[
0.00743461,
-0.05760816,
0.08156441
],
[
-0.15602524,
-0.12972287,
-0.1262851
],
[
-0.00124786,
-0.06798783,
-0.02362256
],
[
-0.00905263,
-0.47261026,
0.26638413
],
[
0.00209612,
-0.0... | [
[
-0.5685513,
-0.01089107,
-0.01237106
],
[
-0.01089107,
-0.42817543,
0.09744308
],
[
-0.01237106,
0.09744308,
-0.56043968
]
] | false | null | null | null | null | null | 0.638866 | 0.246086 | null | CO_2758750106664146749190164 | 2758750106664146749190164909801314286361899637377569979303471897188147765493737501721258605503603993449712759150249097165213190821530218884910564602385755 | 4811194030629323793479585893652384470989589463062995045341489789684598926068800137548926472132029909950253085811250880947882060061604488120158183468112109 | [
[
17.22920132,
0,
0
],
[
-8.61460066,
14.92092603,
0
],
[
0,
0,
9.14054885
]
] | [
[
2.385856898082313,
8.588030531461127,
2.0023906954076915
],
[
4.283567277473713,
5.382651251203473,
0.69275854112196
],
[
6.230899910316878,
8.588000540399808,
1.951964024106523
],
[
6.268764956787875,
6.418948656813172,
6.42461025776042
],
[
4.3... | [
true,
true,
true
] | Cl8Mo2 | Cl4Mo | A4B | [
"Cl",
"Mo"
] | [
0.8,
0.2
] | [
17,
17,
17,
17,
17,
17,
17,
17,
42,
42
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019215__trajectory_0__frame_2"
] | [
"alexandria_id:agm1000019215"
] | data/MD/4528/MD_3813170988627304256764528.json | null | null | null | {"input": {"ENAUG": 392.427, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3813170988627304256764528821767879910174848526298700005312847948803287991156191448261041532304220797459673241273209385986275109521589914786541237152768289", "id": "MD_3813170988627304256764528"} |
PO_1000066120429156606093874 | 10000661204291566060938749906655308707666650682997666618871141345865305250244796360294199495512111541114907372916224432878110197839102853610218727994362515 | 2025-04-25T20:51:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -109.36242 | [
[
0.00049806,
0.00045165,
-0.00061754
],
[
0.00212988,
-0.00040085,
-0.00240616
],
[
-0.0004356,
-0.00194332,
-0.00099274
],
[
0.00347134,
-0.0004184,
-0.0006302
],
[
0.00100388,
-0.00401118,
0.00046295
],
[
-0.00319862,
0.00543... | [
[
-2.57460557,
0.02292293,
0.02390607
],
[
0.02292296,
-2.54104493,
-0.03358521
],
[
0.02390604,
-0.03358521,
0.00048754
]
] | false | null | null | null | null | null | 0.007712 | 0.00335 | null | CO_2059817698296831456446370 | 2059817698296831456446370548809347517650912596052106377987807159937320323805446818409601146282831637221862505560330770153122900033022202849532763360442220 | 6965670597498458798546644375657735436046414122567223438490372684799462562661715472975506158301827736252857838762614178034081483822277789410231853766424618 | [
[
21.36677646,
0,
0
],
[
-10.68338823,
18.50417121,
0
],
[
0,
0,
4.1960643
]
] | [
[
7.022052092698128,
8.044531333133927,
0.615842258534952
],
[
5.270907052926845,
10.167055807569506,
0.63102135329763
],
[
2.6505583417462892,
9.406231087472374,
0.630151635050169
],
[
3.7512296913872074,
10.162478245695578,
2.708979447765144
],
[
... | [
true,
true,
true
] | Cr8Tl18 | Cr4Tl9 | A9B4 | [
"Cr",
"Tl"
] | [
0.3076923076923077,
0.6923076923076923
] | [
24,
24,
24,
24,
24,
24,
24,
24,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 26 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018956__trajectory_0__frame_48"
] | [
"alexandria_id:agm1000018956"
] | data/MD/4529/MD_6290851362658298463314529.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6290851362658298463314529163895854025722083039849771096137585631420434352741580439155203783178776617122376768341265114447701872201299532502991850206086520", "id": "MD_6290851362658298463314529"} |
PO_1000069511091057197518495 | 10000695110910571975184954031853827700851015464937649138248325587562600244252867388880823412198676124451244888278492965138979831751046987671931348749339737 | 2025-04-25T20:57:20 | DS_xnio123pebli_0 | 1 | VASP | PBE | -109.149969 | [
[
0.00182557,
0.00057658,
-0.00181999
],
[
-0.00187381,
-0.00519963,
0.00020406
],
[
-0.00271245,
-0.00061647,
-0.0050611
],
[
-0.00235912,
0.00318554,
-0.00276752
],
[
0.00863105,
0.00037949,
0.00219021
],
[
-0.00054501,
-0.004... | [
[
-0.74193354,
-0.00659433,
-0.0009837
],
[
-0.00659428,
-0.76017057,
0.03205141
],
[
-0.00098371,
0.0320514,
-0.00054208
]
] | false | null | null | null | null | null | 0.01771 | 0.006016 | null | CO_5559649034456352341750760 | 5559649034456352341750760426610222570541958780444729248805108193431507726127855159449680848790311054950490472521923686136229194336905959476568530348341561 | 10021981260674601757768293973169374669935961900900696728968873042893334133195218202444226168254137805755420517090083179051949622732755295186129448048196621 | [
[
18.41243517,
0,
0
],
[
-9.20621758,
15.9456366,
0
],
[
0,
0,
6.61722552
]
] | [
[
7.9335757538857505,
7.938023166918774,
0.1545355746980856
],
[
3.397552301413878,
10.281827961883026,
2.745364912781666
],
[
2.9466196104411218,
5.650434713787822,
6.3918291873042286
],
[
1.9161284585588572,
8.500551740329913,
4.415651032173149
],
[
... | [
true,
true,
true
] | F12Mn6 | F2Mn | A2B | [
"F",
"Mn"
] | [
0.6666666666666666,
0.3333333333333333
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
25,
25,
25,
25,
25,
25
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019601__trajectory_2__frame_37"
] | [
"alexandria_id:agm1000019601"
] | data/MD/7145/MD_1085280347057696444307145.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641795575287410650133260", "id": "MD_1085280347057696444307145"} |
PO_1000047957148273352757855 | 10000479571482733527578550800902988154596829723479208964079599441971914710477017845213205604407679995154232625116451425688752275561915653212760776440956701 | 2025-04-25T21:50:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -56.063372 | [
[
0.02252153,
0.11779514,
0.32120823
],
[
-0.02565569,
-0.11930953,
0.31655282
],
[
0.1925008,
0.14905047,
-0.06032522
],
[
-0.19235386,
-0.14855363,
-0.06272916
],
[
-0.1718498,
-0.36014661,
0.08782211
],
[
0.16673202,
0.364659... | [
[
-1.44095055,
-2.69860456,
0.01117371
],
[
-2.69860455,
-2.96303738,
-0.003862
],
[
0.01117368,
-0.00386201,
1.08377353
]
] | false | null | null | null | null | null | 0.489153 | 0.33955 | null | CO_9742955345034229585866203 | 9742955345034229585866203705838655630245115940844286712218383330738176021593050878598254166799798902984674801445602457334471746399608940899252427701834825 | 12550851949579453994017748585091395983688221874364393147409226727012807004562287972499525985431448066315533576064883050777306682491881384237451834053415717 | [
[
19.20004353,
0,
0
],
[
-9.60002177,
16.62772545,
0
],
[
0,
0,
3.82192533
]
] | [
[
4.833977676362951,
10.462064421678283,
1.9774350426709852
],
[
4.7664867406406355,
6.165647892418612,
0.0673563125613078
],
[
3.872877162224979,
7.628168749170154,
2.3508528173058383
],
[
5.7269598933563515,
8.9992593970988,
0.4404734163304497
],
[
... | [
true,
true,
true
] | Cr4Te6 | Cr2Te3 | A3B2 | [
"Cr",
"Te"
] | [
0.4,
0.6
] | [
24,
24,
24,
24,
52,
52,
52,
52,
52,
52
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000007014__trajectory_0__frame_17"
] | [
"alexandria_id:agm1000007014"
] | data/MD/4529/MD_6290851362658298463314529.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6290851362658298463314529163895854025722083039849771096137585631420434352741580439155203783178776617122376768341265114447701872201299532502991850206086520", "id": "MD_6290851362658298463314529"} |
PO_1000076135716541839413912 | 10000761357165418394139128911014060945085556382968964469811332823890206132042783113842712276466632539460983617244424864342431782344045704333098016359609559 | 2025-04-25T21:54:47 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.529451 | [
[
0.00485435,
-0.0222288,
-0.04008766
],
[
0.00202142,
-0.01344899,
0.04072995
],
[
-0.0138911,
0.03510866,
-0.01676363
],
[
0.00039326,
0.00273568,
0.03351954
],
[
0.00747374,
-0.0173693,
-0.03378041
],
[
-0.00085166,
0.0152027... | [
[
-0.11244539,
-0.02407847,
0.01547566
],
[
-0.02407846,
-0.04959192,
-0.04525677
],
[
0.01547566,
-0.04525677,
0.16994828
]
] | false | null | null | null | null | null | 0.046095 | 0.03751 | null | CO_6136604499967086900170101 | 6136604499967086900170101335621578726041095055589053301750856790821796462604601247912757348243035267985569316882672560475949418281664523429386660749949394 | 10266762899048402527118225444845905256145425412698968636166611667151606374740818970706327879898932316303413044182184529697808250334894581567047020434913325 | [
[
16.62811305,
0,
0
],
[
-8.31405652,
14.40036832,
0
],
[
0,
0,
6.79909038
]
] | [
[
4.501879116893743,
6.183420666114474,
4.905702671903085
],
[
4.502985967240686,
6.188515948437139,
1.891468868809872
],
[
3.6168552833650214,
8.794659038080988,
3.4018316561038904
],
[
3.89261333254478,
7.976953851534388,
5.104947635807351
],
[
3... | [
true,
true,
true
] | O3Pd3 | OPd | AB | [
"O",
"Pd"
] | [
0.5,
0.5
] | [
8,
8,
8,
46,
46,
46
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000000325__trajectory_0__frame_19"
] | [
"alexandria_id:agm1000000325"
] | data/MD/9478/MD_4856315457008499571649478.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4856315457008499571649478141796723078173707753460454401887537373731973919807705180990338451282787229907841816247367630033992142133327984999583069587969018", "id": "MD_4856315457008499571649478"} |
PO_1000093064965266696699274 | 10000930649652666966992744535369707624750383580849487788577806248835023699048830336444436104045733502933269196243284186658368790240370562382948063943276019 | 2025-04-25T21:54:48 | DS_xnio123pebli_0 | 1 | VASP | PBE | -56.445583 | [
[
-0.00269045,
0.00141503,
-0.00366111
],
[
0.00165329,
-0.00234901,
-0.00576471
],
[
0.0016672,
-0.00234804,
0.00575552
],
[
-0.00269822,
0.00141161,
0.00366585
],
[
-0.00118365,
0.00114037,
-0.00001199
],
[
0.00133838,
0.00236... | [
[
-0.26604449,
-0.00165462,
-0.00004381
],
[
-0.00165462,
-0.28459479,
-0.00000902
],
[
-0.00004381,
-0.00000901,
-0.02324736
]
] | false | null | null | null | null | null | 0.006441 | 0.004397 | null | CO_1259581001069444247192795 | 12595810010694442471927953062543193714540177399258160120920127421568004911448990325094997916108693734324420215256341074036781129479983124059494010738350822 | 8038894181675844608899478279276941239703773895219663024457521019001977233026286254730600159812017587598277114750076846321084077626964013931617037114239206 | [
[
19.56228596,
0,
0
],
[
-9.78114298,
16.9414366,
0
],
[
0,
0,
5.28077872
]
] | [
[
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true
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8,
8,
8,
8,
8,
46,
46,
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46,
46,
46
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1,
1
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PO_1000068802069082408299564 | 10000688020690824082995647469175481192898932597213112846813292445538766852174297408046974179576936726735921268180950777593601291504445145100160657620820477 | 2025-04-25T21:58:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.673116 | [
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0.6
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24,
24,
8,
8,
8
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PO_1000044357710541147767584 | 1000044357710541147767584312639513024050369530261380409224070807952679221410060477113785345256398005644153586206634030317646413614331290702079764180698106 | 2025-04-25T22:03:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.242856 | [
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[
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[
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] | false | null | null | null | null | null | 0.01007 | 0.009788 | null | CO_5385554636488640045247174 | 5385554636488640045247174424574742020328505968237996121805894717712139654924133994413987768782914823184699231858579596249269588852788182899754290317419942 | 1531536806161265233673339306338079265716777660763335609136644886716180374904716447457138482828375698590092848667913974995492415929116422104468619287666709 | [
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[
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true
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0.5
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16,
16,
16,
50,
50,
50
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1
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] | [
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PO_1000099901671834629929517 | 10000999016718346299295175174452948710630605869269155707783321235173962211441050355825856279195748234047294624203191306633820498883269981567384951995022870 | 2025-04-25T22:12:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -7.66819 | [
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[
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0
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[
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] | false | null | null | null | null | null | 0.040442 | 0.022399 | null | CO_6182094023325428598619466 | 6182094023325428598619466102768794261985171217829240442219092912128367453658986538234851814965583425227346090377209544213471363422838621090594311338918728 | 10003240918211961497179277779768191038172861812590979940653305565495409571520766189368354407056402905153541515394485119222477767937399843894264396691914607 | [
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] | [
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true
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0.5,
0.5
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48,
48,
34,
34
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PO_1000043794829181400800009 | 10000437948291814008000091010529755849933064315433054797033653282149545350136808015504210330199061733554199813904779695948597263258880111754182033340990753 | 2025-04-25T21:28:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -51.941313 | [
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[
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[
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0.0... | [
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[
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] | false | null | null | null | null | null | 0.019914 | 0.016191 | null | CO_1202410719170098292683130 | 12024107191700982926831309710882515841994451580791317962338933311208074674342090507837773053260816365744945829762074281907730854699600604951094396200426707 | 10889853282181159663192701920882656473120023061012419729212659692610619399389401677317706929022465410588676397147320299304734673713793806878766993387437064 | [
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[
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true
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0.75,
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9,
9,
9,
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9,
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57,
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] | data/MD/7145/MD_1085280347057696444307145.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641795575287410650133260", "id": "MD_1085280347057696444307145"} |
PO_1000025613665711119443589 | 10000256136657111194435899574651944632386542022845125651262298709532976267451415177243096314811101454916313206986726917701587509413407187156465233773613633 | 2025-04-25T21:33:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -50.085136 | [
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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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] | false | null | null | null | null | null | 0.051791 | 0.042139 | null | CO_1267461486967797492791364 | 12674614869677974927913646964780185515163877256979092119889973564122068687010785574149423066039920221470614419353057856166232051837682691290974325821947276 | 2399038244536592221952035355710111233147023336599348570950123748371115318454519173616363718649588332109582484330110999309042493899859590280381898204419178 | [
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[
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... | [
true,
true,
true
] | Bi6P6 | BiP | AB | [
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0.5,
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83,
83,
83,
83,
83,
83,
15,
15,
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15,
15,
15
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2840/MD_8973712764966596965752840.json | null | null | null | {"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8973712764966596965752840737538360916673942465978872040344650682636817121802418131253084588678040293004434235384818644712449783057054492289351556832732069", "id": "MD_8973712764966596965752840"} |
PO_1000015206276819731599641 | 10000152062768197315996417507345643608318095946889875756270917759169824783796022717910135055180485250412231480765583723063284973058821862293879209561212973 | 2025-04-25T21:37:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.805237 | [
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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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] | false | null | null | null | null | null | 0.073897 | 0.035792 | null | CO_1026542539703675796131407 | 1026542539703675796131407483442139868927377728876642509550390161150807355417158020647074281207989395850535252699136790108406246755686116623428218647057941 | 2986362551418597401999408820615826120545437641771251481978974241324631208522404555123779655351774834046644759454236512059250915393604624897912265321360796 | [
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[
4.... | [
true,
true,
true
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0.4,
0.6
] | [
77,
77,
77,
77,
34,
34,
34,
34,
34,
34
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/3710/MD_1623884074691294366073710.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 264.4175, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1623884074691294366073710996218548862447941595393624046299171594742791631439046613162566636665057619973088655456329181061399338157632852306795238805515015", "id": "MD_1623884074691294366073710"} |
PO_1000061968285018379613992 | 10000619682850183796139929753813503899653843205410777338716600737921245166654953974909624246141454932415576560496790667928973827096698713509920622621967233 | 2025-04-25T21:37:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.084422 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.007408 | 0.003518 | null | CO_1223902352747791263047525 | 12239023527477912630475250539324925191056280369321082458376067102893922577654518903609803224519918167653472377348507381255804999251508857594352731073848946 | 7519361817897343520504526682850523311240959810040116084448810048546375325689784584839488682543376507038162932946596251245095574997487839630935460366952466 | [
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[
6.43033783059571,
9.133368189175119,
2.5425598080598255
],
[
... | [
true,
true,
true
] | Cu3Te3 | CuTe | AB | [
"Cu",
"Te"
] | [
0.5,
0.5
] | [
29,
29,
29,
52,
52,
52
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000010129752851769551297 | 10000101297528517695512971301434598303651920405169597490285227726318907586863583997924341598846607660289122482688880093430169706591353992224614063715910327 | 2025-04-25T22:21:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -3.852809 | [
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0
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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 | 0.113217 | 0.113217 | null | CO_8117212616890634143657766 | 8117212616890634143657766876350472500677887161880471928914563285690170241872302784044070912275039170347932944386411066354326573034272526915286618430661727 | 1011561594256132714052113023636120394151757243941198113094825473823114646109873280704557936059685502521153602941344355802446899631219603770543248576976592 | [
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1.51409835
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[
3.59549539641623,
8.35139555557195,
1.51409835
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] | [
true,
true,
true
] | MgTe | MgTe | AB | [
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0.5,
0.5
] | [
12,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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PO_1000091971393763157553911 | 10000919713937631575539119948632937938515063193753692088657867230183963912897541394636266803006389270958756202721880018478515996880648005229460075929620590 | 2025-04-25T22:25:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.704814 | [
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[
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] | false | null | null | null | null | null | 0.011541 | 0.005686 | null | CO_4218628912007753718578870 | 4218628912007753718578870276416965287754342669521069893806524709230911339714319610128703545233404115579772129880371303136945209864079932241340968346544814 | 5862929426823685790544175320711255001017674650766845873226728960801245771592686035658144491598723064468998654284227586750066314304131839159465850688860731 | [
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] | [
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[
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[
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true,
true,
true
] | As2Sn3 | As2Sn3 | A3B2 | [
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] | [
0.4,
0.6
] | [
33,
33,
50,
50,
50
] | 5 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000081108210107809919214 | 1000081108210107809919214720170013351181123500222123810867453838897713402701998803508574954167627119126132295859965202425936485006469236852344558604471766 | 2025-04-25T19:00:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -113.392094 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.044323 | 0.018712 | null | CO_4023515891908525833679141 | 4023515891908525833679141171645173181968694444302065846126283422504099017889255797557871174142144139794899703587686262280141344374038561026254858261679061 | 9364514177110068732007687272171683632237976017726840487135505605952112228244399019276555802052876517286179616570181733016351124859190014346196569529866867 | [
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... | [
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true,
true
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0.6666666666666666,
0.3333333333333333
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7,
7,
7,
7,
7,
7,
7,
7,
74,
74,
74,
74
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000025849178779213189363 | 10000258491787792131893635456284223227811662605534759345326279296433242877294315325857693716057901675225242254589740124436572149595938484750388095864366693 | 2025-04-25T19:00:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.910811 | [
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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,
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] | false | null | null | null | null | null | 0.003003 | 0.001523 | null | CO_7055902935437448030726543 | 7055902935437448030726543511450584103988759864579543288692841807471807220848938209186160752331933760868947812438468620588377128222842002346626776805773713 | 5874703734558096148580510268350118680133455337225904828489325451200273327859839062417780753352467043422686809476248279748439327410545254803274897782242814 | [
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[
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0
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[
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2.686371
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] | [
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[
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[
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] | [
true,
true,
true
] | N2Sb2 | NSb | AB | [
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0.5,
0.5
] | [
7,
7,
51,
51
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000076526650349269641073 | 10000765266503492696410736761760322915921776592970165168422174342002398070731591058895893588511190198088189659614021160524544976798598294090084015496122201 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.02153 | [
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[
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[
0.00156333,
0.00039... | [
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[
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[
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0.0203312
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] | false | null | null | null | null | null | 0.008152 | 0.003522 | null | CO_5860139339833682689957479 | 5860139339833682689957479906359157951707493734781036642179190647115989544240262006617604527845144759288988247994856676501591056103675310749344079383461115 | 3977543727701324765748437793133683731168863067714370349057930766484568394620854194499408072257572138950373303766286364934431626190744166481672459055205756 | [
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[
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[
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] | [
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[
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[
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... | [
true,
true,
true
] | Pb6Se6 | PbSe | AB | [
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] | [
0.5,
0.5
] | [
82,
82,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/6932/MD_2793580931305194761726932.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 297.3075, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2793580931305194761726932228352270706110225226382414289710069991806201841855415396824169379186822784599008216864155606756723695441691495974596605748815561", "id": "MD_2793580931305194761726932"} |
PO_1000009363589377746067813 | 10000093635893777460678138072017973860980070351193118581017518859189242304804032987013256454541447263796885241938807114405729764789554845153598629740705380 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.99855 | [
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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 | 0.031901 | 0.019817 | null | CO_7534827583414162917234565 | 7534827583414162917234565122551716914991157195865361655905440907214835200352921957378179518469688489347317196808007989992110398042465181999031798620470139 | 11697284526731254609584349714814114892913207704684556394687359993656655954499267860916415856128853460158857967173542412389861308108836380308515308647580526 | [
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[
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] | [
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[
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[
... | [
true,
true,
true
] | Cd7S7 | CdS | AB | [
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0.5,
0.5
] | [
48,
48,
48,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000016370"
] | data/MD/1880/MD_1255450118287186489921880.json | null | null | null | {"input": {"ENAUG": 456.106, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12554501182871864899218802254844633614275824322685519122622116585791698237230792843536581757065914754487512107993905974179306158814162444288593346027357164", "id": "MD_1255450118287186489921880"} |
PO_1000020957098132223839856 | 1000020957098132223839856279392131550296118288357458878540524645765447897440810939800225849591588612234885322442052929618049561046808058832572889724200878 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -78.726333 | [
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[
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[
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0.00690... | [
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[
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[
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0.10669857
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] | false | null | null | null | null | null | 0.016164 | 0.010364 | null | CO_5877515796239839713542615 | 5877515796239839713542615768246777544989458460574128062949306748868194827007067909438894133432455292911467116883517641970092693039384856439955692862042643 | 3905992973943937640854451519585289204763190503815508834299467845430058461679946851477091974275378303518922503614747852894063841307882559562891765617957925 | [
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[
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[
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] | [
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[
... | [
true,
true,
true
] | O7Sn7 | OSn | AB | [
"O",
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0.5,
0.5
] | [
8,
8,
8,
8,
8,
8,
8,
50,
50,
50,
50,
50,
50,
50
] | 14 | 2 | 3 | [
1,
1,
1
] | [
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PO_1000056937445644733979267 | 1000056937445644733979267771281327677001307902704193478271781341536098850112041380876808043241898947603166204111510519185289515140712387114444115945714948 | 2025-04-25T19:50:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -96.001881 | [
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true
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15,
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69
] | 18 | 2 | 3 | [
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1
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PO_1000021348902521535375586 | 10000213489025215353755860751968883379871447625855948574152481199567017868508279452372103061218030015003560743786261864994203496559204597332866549082804301 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -13.833366 | [
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[
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true
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0.6666666666666666,
0.3333333333333333
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55,
55,
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52,
52
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1
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] | [
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] | data/MD/1346/MD_4751989857804627534691346.json | null | null | null | {"input": {"ENAUG": 407.933, "ENMAX": 275.3975, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4751989857804627534691346145748111742478796988007631891759112350587270572040604753846408570121617268361555667447409436337911350219198324845531496277911305", "id": "MD_4751989857804627534691346"} |
PO_1000000322046196505041733 | 10000003220461965050417331381925132752416059156774417724968750170579859960740255709522901425650549833633081115080613388029598490619125701032092163525492472 | 2025-04-25T16:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -13.785125 | [
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0
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0
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[
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[
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[
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] | false | null | null | null | null | null | 0.008627 | 0.006241 | null | CO_1242956005647220448114299 | 12429560056472204481142994015647571821527181104176958706684527874846642022210064472759681784768776078156451208318575298089113745413184702895614333096865208 | 2844998798301996582675674016217296912049951138096221845766673407399193665678013812918765547397279500292754291496016755768908593329611764794591375069372059 | [
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[
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] | [
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true,
true
] | CeTe2 | CeTe2 | A2B | [
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0.3333333333333333,
0.6666666666666666
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58,
52,
52
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] | data/MD/8015/MD_8241394555785959136888015.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 374.875, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8241394555785959136888015012927668813842587648703593893020861151202831248825424184779338634735104932110663730944735459748415536272139930329448685745231769", "id": "MD_8241394555785959136888015"} |
PO_1000062816286622979595677 | 10000628162866229795956779345208192712678814127217373411840742954942291964346184187225094243348939727653232789382656988359385373296104875724930532246052098 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -68.519872 | [
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[
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[
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0.16604456... | [
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[
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[
0,
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] | false | null | null | null | null | null | 0.673594 | 0.449163 | null | CO_9009619996553458406419647 | 9009619996553458406419647135387539456135495608124038823658927134874298896678232035597777591249852079194965475641450833249705470215405760877220291188345233 | 3562714938215598387679669682952171118896600979838621363569155011436776705892152944809241556316160169331437012132310137501344627244083672673877763168250400 | [
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[
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true,
true
] | Fe6O6 | FeO | AB | [
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0.5,
0.5
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26,
26,
26,
26,
26,
26,
8,
8,
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8,
8,
8
] | 12 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/5013/MD_2477569314207001681355013.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2477569314207001681355013097707224732721572538081822314511608705339632344245165979400589396567850955661672248195693982640843752328702754797619816279140619", "id": "MD_2477569314207001681355013"} |
PO_1000082831996053532835492 | 10000828319960535328354926665129686472732728893518340428906799641085832258501932424307540958301258600256440717867679538432676100415884625554411382288056564 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -51.301397 | [
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[
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[
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0.02408... | [
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[
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[
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] | false | null | null | null | null | null | 0.105133 | 0.072863 | null | CO_1012068161185189618895839 | 10120681611851896188958397196218267449057567440871710898664629342454198406060196558887721883795681534400968158554189929987290009829147656506478086273989616 | 3807619804019079798953879568030009338229407242804058138527556580831272992916794749158982734392546830451706546952890148097103782144364877545453843206473675 | [
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[
... | [
true,
true,
true
] | Mn4P4 | MnP | AB | [
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] | [
0.5,
0.5
] | [
25,
25,
25,
25,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0512/MD_1158993547485452292980512.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 16]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11589935474854522929805129488947708396666771855067779082818572390450599500122090628154995468173768687718458055954792349914660797965566187927211086726569154", "id": "MD_1158993547485452292980512"} |
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[
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[
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[
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0
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[
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0,
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[
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0
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[
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2.70703675
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] | [
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] | [
true,
true,
true
] | O2Pd2 | OPd | AB | [
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0.5,
0.5
] | [
8,
8,
46,
46
] | 4 | 2 | 3 | [
1,
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1
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PO_1000090715191786990903645 | 10000907151917869909036452351940498799894155566966271190787946856464065126797435930273039103915960978296007438350832435200356014146742297938705227149768826 | 2025-04-25T19:58:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.211605 | [
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PO_1000074858004601675101101 | 10000748580046016751011019351565327455857258757810222234936887676685252159545272687488232863734705437074358424593926737452742277824153663632486962874986246 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.521961 | [
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PO_1000050248943270004051435 | 10000502489432700040514354272871434158107627984297302942652334304659892957709966993704047705512990524423654673195993428387166380678001261757101267282480195 | 2025-04-25T20:35:27 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.685567 | [
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],
[
... | [
true,
true,
true
] | Ag6Cl6 | AgCl | AB | [
"Ag",
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0.5,
0.5
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47,
47,
47,
47,
47,
47,
17,
17,
17,
17,
17,
17
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018595__trajectory_0__frame_223"
] | [
"alexandria_id:agm1000018595"
] | data/MD/1652/MD_8790480957135511808061652.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8790480957135511808061652897476150851481604757629129540156757530984276545597968019423332111299441044316605441889725915052592585526316804536549352728086853", "id": "MD_8790480957135511808061652"} |
PO_1000078301282626643246902 | 1000078301282626643246902017687725515458923305000382416163831833396477805031494308227906710499210736208944198210987189504786736218259513242540088802274876 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -41.262251 | [
[
-0.00262032,
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[
-0.00776569,
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[
-0.00390031,
0.00672599,
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[
0.00408835,
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[
0.00615312,
-0.... | [
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[
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] | false | null | null | null | null | null | 0.014251 | 0.008916 | null | CO_5889786235033897839539626 | 588978623503389783953962608105464443388615838766711296148869454442877152028550321164373395889378865672792946823163711315154303360358773205859479355410010 | 2755693897311293395337446915721347139724363960265908183726127623520015221375179378222680758265396588504376507641217097298130045508811135294039827164302059 | [
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[
5.388162416149498,
4.921468814245834,
1.4086927925768982
],
[
7.... | [
true,
true,
true
] | Mg6Se6 | MgSe | AB | [
"Mg",
"Se"
] | [
0.5,
0.5
] | [
12,
12,
12,
12,
12,
12,
34,
34,
34,
34,
34,
34
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018663__trajectory_0__frame_15"
] | [
"alexandria_id:agm1000018663"
] | data/MD/6375/MD_8142673200943531346306375.json | null | null | null | {"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8142673200943531346306375661425745562310663582845959278432287484491728552623649728457740202222807007186808731354320815882632676806013972046780204429740139", "id": "MD_8142673200943531346306375"} |
End of preview. Expand in Data Studio
Cite this dataset
Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., and Marques, M. A. L. Alexandria geometry optimization paths PBE 1D. ColabFit, 2025. https://doi.org/10.60732/12246d46
Cite this dataset
Schmidt, J., Hoffmann, N., Wang, H., Borlido, P., Carriço, P. J. M. A., Cerqueira, T. F. T., Botti, S., and Marques, M. A. L. Alexandria geometry optimization paths PBE 1D. ColabFit, 2025. https://doi.org/10.60732/12246d46This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_xnio123pebli_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Alexandria geometry optimization paths PBE 1D
Description
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PBE, PBEsol and SCAN methods. This dataset represents the geometry optimization paths for 1D crystal structures from Alexandria calculated using PBE methods.
Dataset authors
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques
Publication
https://doi.org/10.1002/adma.202210788
Original data link
https://alexandria.icams.rub.de/
License
CC-BY-4.0
Number of unique molecular configurations
614833
Number of atoms
6062475
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Te, Ti, Tl, Tm, V, W, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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