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_1002615585049656456737318 | 10026155850496564567373185635763121249650778111570849754400198372406742123139919970853550178212266289574800518148174118895469642940621948456225838994715304 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.090675 | [
[
0,
0,
0.00320279
],
[
0,
0,
-0.00159007
],
[
0,
0,
-0.00161272
]
] | [
[
0.0000030268323336153384,
0,
0
],
[
0,
0.0000030268323336153384,
0
],
[
0,
0,
0.00002540826614962924
]
] | false | null | null | null | null | null | 0.003203 | 0.002135 | null | CO_1282452558101960834938761 | 12824525581019608349387612346961993581619119238643357539668526244763901303651960092383761192906561563151671990074823995731454414600337205679344578726503698 | 1530578902774334906121562121296405446476337184513641268743226120110844854338794464191174698932253651606809844241645567082163792811448145211824155241808312 | [
[
5.33413699,
0,
0
],
[
-2.6670685,
4.61949814,
0
],
[
0,
0,
4.44489485
]
] | [
[
0,
0,
4.443654279847365
],
[
2.6670685200040185,
1.539832697935006,
2.223850678304145
],
[
-3.000401860298041e-8,
3.079665442064994,
2.2222846973995414
]
] | [
true,
true,
true
] | BaHgY | BaHgY | ABC | [
"Ba",
"Hg",
"Y"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
56,
80,
39
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003932930_0_0__id_413681"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002647643122818458277402 | 10026476431228184582774025741494735102509853174308254240554654679176299800623489989970943199820009111422313297215333588511406977446478397229890375574847096 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.458982 | [
[
0,
0,
0
],
[
0,
-0.00351771,
-0.00292115
],
[
0,
0.00351771,
0.00292115
],
[
0,
0,
0
],
[
0,
0.00156591,
0.00023484
],
[
0,
-0.00156591,
-0.00023484
],
[
0,
-0.00051854,
-0.00149611
],
[
0,
0.00... | [
[
-0.00013121698773448987,
0,
0
],
[
0,
-0.00013685879393903088,
-0.00014618852688229168
],
[
0,
-0.00014618852688229168,
-0.00008221182876469046
]
] | false | null | null | null | null | null | 0.004572 | 0.001935 | null | CO_1338391542040781024252702 | 13383915420407810242527028073631715440341101431464436373128704543815944557710348942948381183353669964902727980698070233105468139370471251522830049743608500 | 9737318328729198986111334336603485423704295298244602856387398438729765606260057880566169220454360999755305947769204166614918601993523183826503358813872354 | [
[
3.85187116,
0,
0
],
[
1.92593558,
6.55175658,
0.48119895
],
[
1.92593558,
1.67672453,
6.35182348
]
] | [
[
0,
0,
0
],
[
5.777806740000001,
6.14467743167168,
5.102608629033772
],
[
1.92593558,
2.083803678328319,
1.7304138009662282
],
[
1.92593558,
4.114240555,
3.416511215
],
[
3.85187116,
4.040742627784247,
1.2445621406013283
],
[
3.851... | [
true,
true,
true
] | Au5SmZn2 | Au5SmZn2 | A5B2C | [
"Au",
"Sm",
"Zn"
] | [
0.625,
0.125,
0.25
] | [
62,
30,
30,
79,
79,
79,
79,
79
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003476357_0_0__id_144279",
"alexandria_3d__file_alex_go_aac_025__id_agm003476357__trajectory_0__frame_2",
"alexandria_3d__file_alex_go_aac_025__id_agm003476357__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aac_025__id_agm003476357__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002649853238735131430934 | 10026498532387351314309343989653349459714208992948113799242574430051390655778629147312754639074565930587358120563855446681726608060707458965239636462739675 | 2025-04-16T15:09:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.654567 | [
[
-0.05294762,
0,
-0.01599277
],
[
0.05294762,
0,
0.01599277
],
[
0.01312078,
-0.03734002,
-0.17873603
],
[
0.08801967,
-0.03734002,
-0.1561129
],
[
-0.01312078,
0.03734002,
0.17873603
],
[
-0.08801967,
0.03734002,
0.1561129... | [
[
0.005151985625578791,
-0.00003753109627200473,
0.00012868534425190383
],
[
-0.00003753109627200473,
0.005786817414281421,
0.0001242551054705791
],
[
0.00012868534425190383,
0.0001242551054705791,
0.004764826886681281
]
] | false | null | null | null | null | null | 0.310526 | 0.208499 | null | CO_3217744202748516549135316 | 3217744202748516549135316479652894655196368983741923180906703330817505560654883327470245666453986494394506590977837887661686186410132200286249457581928575 | 11544546099210721414819387054172102637120916430512026605869004052611338824930786076008611253272689822263678585840684772610333192670478538544429371124277638 | [
[
11.049825,
0,
3.337587
],
[
4.339575,
8.879874,
5.593128
],
[
0.688769,
4.989956,
17.679969
]
] | [
[
5.954885612975,
7.907394499999999,
9.378421416621
],
[
10.123283387025,
5.9624355,
17.232262583379
],
[
8.731779789419999,
12.09910491813,
21.622648593087
],
[
11.393489467145,
5.16418991813,
11.549469232518
],
[
7.346389210579999,
1.77072508... | [
true,
true,
true
] | Cs2Pb4Rb4 | CsPb2Rb2 | A2B2C | [
"Cs",
"Pb",
"Rb"
] | [
0.2,
0.4,
0.4
] | [
55,
55,
37,
37,
37,
37,
82,
82,
82,
82
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005946936_2_183__id_284568"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002623423695113264349809 | 10026234236951132643498093767040326046803772960080857141813291051004112057412649402495082089172789812061443788955619489191937692557505281213079585122156439 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.163447 | [
[
0.16348943,
0.03081667,
0.02442293
],
[
-0.06339607,
-0.65193231,
-0.0298367
],
[
0.087132,
-0.03081664,
0.14047524
],
[
-0.05249028,
0.6519323,
-0.04641155
],
[
-0.00917004,
-0.04626278,
-0.24217555
],
[
0.06531613,
0.0186220... | [
[
-0.0008859197990863607,
0.000805371753805584,
0.00006262477475791662
],
[
0.000805371753805584,
0.00088798593833532,
-0.0012240493023926169
],
[
0.00006262477475791662,
-0.0012240493023926169,
-0.0009398969442258385
]
] | false | null | null | null | null | null | 0.655687 | 0.244354 | null | CO_8981328891276997452977163 | 8981328891276997452977163686159600459728446797428885876979176818865684707890711574763444875831505304799980924909633890411300692691351276658576601434572538 | 6275321062190793530705325338732016534816063843595487370588325245342509748355208428955199795659069086834109757676280205195010335771259908341479212463437556 | [
[
7.96358256,
-1.98854836,
-3.84068716
],
[
-5.43506562,
7.23163516,
-0.00229397
],
[
-0.37540755,
1.98854924,
8.83338147
]
] | [
[
2.377248596642979,
0.9018569378936342,
-0.9320474810320093
],
[
0.438362207658226,
4.467628438566347,
4.673777149135932
],
[
2.613399267894104,
4.341237379275265,
-1.2909533296651707
],
[
-1.3448048743566237,
4.75255452171887,
7.383943311366293
],
[
... | [
true,
true,
true
] | La8NdPr3 | La8NdPr3 | A8B3C | [
"La",
"Nd",
"Pr"
] | [
0.6666666666666666,
0.08333333333333333,
0.25
] | [
57,
57,
57,
57,
57,
57,
57,
57,
59,
59,
59,
60
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006009222_2_69__id_255336"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002671421003171339303405 | 10026714210031713393034054019998193531069539123985945453305398840360754830059430101964641127587216518309549491638536659211366515333353478925500532388568389 | 2025-04-16T17:32:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.100117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01910384,
0.00760536,
0.06793712
],
[
-0.01910384,
-0.00760536,
-0.06793712
]
] | [
[
0.0012281305846402225,
-0.0001656612801324432,
-0.002568033003718138
],
[
-0.0001656612801324432,
0.0015783027209180956,
-0.0010223507344540577
],
[
-0.002568033003718138,
-0.0010223507344540577,
-0.004386036738253721
]
] | false | null | null | null | null | null | 0.070981 | 0.03549 | null | CO_6968791984155355888174868 | 6968791984155355888174868894043733881053951600213583306952805553630276331981811343238300970331676158414662276745656123217967408720665608162547225492570823 | 4205681181131574202436627829854850114773396906549064642472740654970779902367426704932176351122715397320317248178696894434394020450672051476058471540457375 | [
[
4.50185434,
0,
0
],
[
3.27008833,
3.09406121,
0
],
[
1.20606648,
0.48014295,
5.58031145
]
] | [
[
2.2445022875,
0.89355104,
1.3950778625
],
[
6.7335068625000005,
2.68065312,
4.1852335875
],
[
7.725695869877539,
3.0756500563170306,
0.09999828833416799
],
[
4.535251375122462,
1.8055132336829691,
2.690157436665832
]
] | [
true,
true,
true
] | BeIn2Zn | BeIn2Zn | A2BC | [
"Be",
"In",
"Zn"
] | [
0.25,
0.5,
0.25
] | [
4,
30,
49,
49
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004279366_2_11__id_432379"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002673143193283367962472 | 10026731431932833679624722023157034266631223153861037541806908559112770825355345938045854269665658701465884435995766361171663353800118621838194750301493266 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.677425 | [
[
0,
-0.41457028,
-0.63543942
],
[
0,
0.41457028,
0.63543942
],
[
0,
1.26287097,
2.53192609
],
[
0,
-1.26287097,
-2.53192609
],
[
0,
-2.15483571,
-0.48761448
],
[
0,
2.15483571,
0.48761448
]
] | [
[
0.03340236556646178,
0,
0
],
[
0,
0.042321086913715625,
0.015061068315895878
],
[
0,
0.015061068315895878,
0.03299359595798192
]
] | false | null | null | null | null | null | 2.829398 | 1.932478 | null | CO_6553726621854322437814437 | 6553726621854322437814437164619652763942293039484153679267011026141616901067845504172079340698543274163815622788465560494001711205424264658392978280022052 | 6357841616278755208602819224800051824885908919774321832360987791299133266437823280918902047647558935930163061597262161834558595889740712311399031906586340 | [
[
6.34487316,
0,
0
],
[
0,
9.31255884,
0
],
[
0,
-3.40944746,
9.59943693
]
] | [
[
4.75865487,
3.466203526427075,
7.611252430074129
],
[
1.58621829,
2.4369078535729254,
1.988184499925871
],
[
4.75865487,
7.26105981057383,
3.457054533054722
],
[
1.58621829,
-1.3579484305738303,
6.142382396945277
],
[
4.75865487,
0.4797960536... | [
true,
true,
true
] | C2Pm2Th2 | CPmTh | ABC | [
"C",
"Pm",
"Th"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
61,
61,
90,
90,
6,
6
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003602834_2_129__id_160365"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002662820952972323743498 | 10026628209529723237434988308839231403268842008637999202948707518194074663578688475303405340927068314050476749270501835899709854178688379879390109044842341 | 2025-04-16T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.37639 | [
[
0.09076984,
0.08126964,
-0.01897159
],
[
-0.09076984,
-0.08126964,
0.01897159
],
[
0.09076986,
-0.08126963,
0.01897159
],
[
-0.09076986,
0.08126963,
-0.01897159
],
[
0.11774922,
-0.30562511,
0.07451464
],
[
-0.11774922,
0.3056... | [
[
0.000898370486320855,
1.5603772814708144e-10,
-1.4355470989531495e-10
],
[
1.5603772814708144e-10,
-0.001309379635656209,
0.0012762397968202833
],
[
-1.4355470989531495e-10,
0.0012762397968202833,
0.0012800730477367356
]
] | false | null | null | null | null | null | 0.335893 | 0.190074 | null | CO_3116287016450366226329773 | 3116287016450366226329773249653376078170140995168307595735736137129522413521417949640172762985204234243490265240550467201728533456194047532735855618011167 | 6218745077673014807043993359604241318655135109807326002763186473563160938647315871565370782018875932165828425122112482017123438553478582345895099728764377 | [
[
8.23445172,
8e-8,
-1e-7
],
[
-8.8e-7,
8.05962771,
-1.70111646
],
[
-1.7e-7,
2.2317845,
15.41839097
]
] | [
[
6.749426028042441,
5.81599529375991,
1.1128517054775418
],
[
1.4850246419575575,
4.475416996240089,
12.60442270452246
],
[
2.6322004513899127,
3.359524757385222,
4.895227205591043
],
[
5.602250218610086,
6.931887532614777,
8.822047204408959
],
[
... | [
true,
true,
true
] | Cs4I12In4 | CsI3In | A3BC | [
"Cs",
"I",
"In"
] | [
0.2,
0.6,
0.2
] | [
55,
55,
55,
55,
49,
49,
49,
49,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005726972_2_49__id_189536",
"alexandria_3d__file_alex_go_aad_003__id_agm005726972__trajectory_0__frame_41"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002659425783033590495263 | 10026594257830335904952632646232095936473440381179192014420412745688154274447159500152924115462603373325872963090828376500956889721316623857817213644998646 | 2025-04-16T18:13:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -138.103107 | [
[
0.00005051,
0.00003757,
-0.07768085
],
[
0.00003756,
0.00005052,
-0.07768085
],
[
-0.00055306,
0.00034774,
0.09715456
],
[
-0.00077041,
-0.0007704,
-0.03156879
],
[
-0.00003866,
-0.00006808,
0.06621557
],
[
0.00077041,
0.00077... | [
[
-0.0011264444859386629,
0.000045823343723079253,
-9.056336119019719e-7
],
[
0.000045823343723079253,
-0.0011264441114481154,
-9.051342911719013e-7
],
[
-9.056336119019719e-7,
-9.051342911719013e-7,
-0.001958421187317827
]
] | false | null | null | null | null | null | 0.113849 | 0.061225 | null | CO_3507643567994581886838694 | 3507643567994581886838694725831231331573845616097144781265891003962514261579041405089148918748241342631253485699657024854127686268138184456990083491818152 | 2724631309106428755739795097005720889674508980342863004043824716324597903945479786485581232183148835619071128328658005386461544511894447857388682999481182 | [
[
6.52444716,
-1.51664784,
0.00013163
],
[
-1.51664786,
6.52444612,
0.00012976
],
[
0.0002882,
0.00028533,
24.78363914
]
] | [
[
2.504109815267041,
2.504112145037197,
19.91800886645898
],
[
0.0002153115678534,
0.0002078587370624,
19.917878171460178
],
[
3.75649740613643,
3.7554978619830788,
22.87015458421492
],
[
0.4942783527043881,
4.514822576778868,
21.68230835446638
],
[
... | [
true,
true,
true
] | Pm4Tb24Y2 | Pm2Tb12Y | A12B2C | [
"Pm",
"Tb",
"Y"
] | [
0.13333333333333333,
0.8,
0.06666666666666667
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
61,
61,
61,
61,
39,
39
] | 30 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005776789_2_213__id_302079",
"alexandria_3d__file_alex_go_aad_053__id_agm005776789__trajectory_0__frame_15"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002620749093333887034203 | 10026207490933338870342037972913220645201932087806385821853191276243741081777076508387604448538445054990226383224266256316339400522069134129127209377698881 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.224025 | [
[
0,
0.00115657,
-0.00006936
],
[
0,
-0.00115657,
0.00006936
],
[
0,
-0.00268325,
-0.00179317
],
[
0,
0.00268325,
0.00179317
],
[
0,
-0.00422252,
-0.00854943
],
[
0,
0.00422252,
0.00854943
],
[
0,
-0.00042697,
... | [
[
-0.0036606901098528376,
0,
0
],
[
0,
-0.0036503911641649644,
0.00006322159098128815
],
[
0,
0.00006322159098128815,
-0.0037734256332995673
]
] | false | null | null | null | null | null | 0.009535 | 0.004215 | null | CO_1211081803260206231454028 | 12110818032602062314540288480822910320475187106744855263672795124429052508672506117586068148210215506669666819240143288203829295908379411577894166402671815 | 2792389835000107543861602642069587722440218770027981588435414235272105190898160977890457450841845027083545418033270410450367035607124571997102710546382713 | [
[
3.0559861,
0,
0
],
[
-1.52799305,
7.21282733,
-0.26824368
],
[
0,
-0.68599047,
7.65735583
]
] | [
[
1.5279930347200696,
3.1727800643369277,
2.394393676219284
],
[
1.5279930432043898e-8,
3.3540567956630722,
4.994718473780716
],
[
1.5279930500000003,
6.156995206142031,
5.7386265266667875
],
[
0,
0.36984165385796886,
1.650485623333213
],
[
1.52799... | [
true,
true,
true
] | Hf4Mg2Ti2 | Hf2MgTi | A2BC | [
"Hf",
"Mg",
"Ti"
] | [
0.5,
0.25,
0.25
] | [
72,
72,
72,
72,
12,
12,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003635808_2_10__id_167593"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002654714918353940730930 | 10026547149183539407309300543171876376999754169894871050109936407287568487780824057638660633120001907888966290387574793577862617586520700274374885981611162 | 2025-04-16T19:57:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.465395 | [
[
0.0012182,
0.00027092,
0.00013255
],
[
-0.00037447,
-0.00119045,
0.00013255
],
[
-0.00084373,
0.00091953,
0.00013255
],
[
-0.00047844,
0.00127911,
-0.00058129
],
[
-0.00086853,
-0.00105389,
-0.00058129
],
[
0.00134696,
-0.0002... | [
[
0.00003729165637816302,
0,
0
],
[
0,
0.00003729165637816302,
0
],
[
0,
0,
0.00011668040687465261
]
] | false | null | null | null | null | null | 0.001554 | 0.001431 | null | CO_8505252408518946854947489 | 8505252408518946854947489088405380140213083801872382984221398077157897718823358328557691816860885837573622893464860223031410503050976740907011027966200534 | 5326182539002203241320122084187952694368643224827462188449924901355470545819947942197156203976336322022682607377648778742112701254022904107962417024429391 | [
[
6.51441087,
0.00001416,
0
],
[
-3.2572177,
5.64163822,
0
],
[
0,
0,
5.67352961
]
] | [
[
-0.926480494057558,
2.1588370851439493,
4.097569007523569
],
[
-0.9243696935386079,
5.364575320118786,
0.3152140430136992
],
[
1.850825657596165,
3.7598781947372655,
2.206394362033439
],
[
0.531327422263729,
4.680292888799792,
1.260934580234007
],
[
... | [
true,
true,
true
] | Cu3N3Sr3 | CuNSr | ABC | [
"Cu",
"N",
"Sr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
7,
7,
7,
29,
29,
29,
38,
38,
38
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001029362_0_0__id_123139"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002657451096474472204431 | 10026574510964744722044313339013302324653105956912658952665671226528044549695830115356041351978710593353830180747127226408346227278167280766483826979663150 | 2025-04-16T17:38:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.74027 | [
[
0,
0,
0
],
[
0,
0,
0.00011733
],
[
0,
0.00011062,
-0.00003911
],
[
-0.0000958,
-0.00005531,
-0.00003911
],
[
0.0000958,
-0.00005531,
-0.00003911
],
[
0,
0,
0
]
] | [
[
0.00003341363823750536,
0,
0
],
[
0,
0.00003341363823750536,
0
],
[
0,
0,
0.00003341363823750536
]
] | false | null | null | null | null | null | 0.000117 | 0.000078 | null | CO_9830514448660675735624558 | 9830514448660675735624558940622456062297466369377129523290542812293615492420744968676569193674263480914508773468948711860799831226687227196971461866950622 | 8145525234042056828639814715130216417722124229878689585954169187038680084980612981409291514993704239113525200777381289856849591670366928651034192043557017 | [
[
5.4652154,
0,
0
],
[
2.7326077,
4.73301537,
0
],
[
2.7326077,
1.57767179,
4.46232968
]
] | [
[
0,
0,
0
],
[
5.4652181599337775,
3.1553420181049283,
0.5542680222244527
],
[
5.465218159933777,
1.5743495760747717,
2.790128973356388
],
[
6.83439777895118,
3.945838239120006,
2.790128973356388
],
[
4.096038540916374,
3.945838239120006,
2... | [
true,
true,
true
] | Pd4SmU | Pd4SmU | A4BC | [
"Pd",
"Sm",
"U"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
92,
46,
46,
46,
46,
62
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001182526_0_0__id_314035",
"alexandria_3d__file_alex_go_aae_001__id_agm001182526__trajectory_1__frame_3",
"alexandria_3d__file_alex_go_aae_001__id_agm001182526__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002656975653533886653296 | 10026569756535338866532965577779253843155328643004416729286303724535264551668631275685575640227396035845727801310325909843134368953117427759674775220225321 | 2025-04-16T17:39:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.69718 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00000126,
0.1041894,
-0.51693261
],
[
0.00000126,
-0.1041894,
0.51693261
],
[
8e-7,
0.09517715,
0.07182924
],
[
-8e-7,
-0.09517715,
-0.07182924
],
[
0,
... | [
[
0.0009669443804681438,
5.335242000805009e-8,
2.8785840088573586e-8
],
[
5.335242000805009e-8,
0.008959630051793102,
0.0009729871318566678
],
[
2.8785840088573586e-8,
0.0009729871318566678,
0.0059181699488695975
]
] | false | null | null | null | null | null | 0.527328 | 0.161642 | null | CO_2756699512536696736593881 | 2756699512536696736593881246238727535769213417320890786750210782858569577986719980946288973434509542628856922878945308899281045243139833301989734789941670 | 10979883238374817552586845334443315435431564025936547863542643435134799993411392698389693939069269889446296488412782523219336177027932563305731058898944497 | [
[
3.80596425,
-0.00000582,
0.00000776
],
[
0.00003027,
4.95410384,
0.52553496
],
[
0.00005265,
2.849164,
10.12369714
]
] | [
[
1.90304610405483,
5.32621901657958,
10.386464226446112
],
[
0.00005264997762,
2.84916610493984,
10.12368754183782
],
[
1.90300844997762,
1.4245811949398401,
5.06184285183782
],
[
0.0000743497374129,
5.8834198483106555,
8.133613146793312
],
[
3.80... | [
true,
true,
true
] | Hf2PuScZr4 | Hf2PuScZr4 | A4B2CD | [
"Hf",
"Pu",
"Sc",
"Zr"
] | [
0.25,
0.125,
0.125,
0.5
] | [
94,
72,
72,
40,
40,
40,
40,
21
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004862670_2_38__id_13571"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002669476046596917550266 | 10026694760465969175502662433406026410958574600474082313858379467095280151515326318000928309783617300661765776561881298573529082809605439774870340348232183 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.881384 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.15582762
],
[
0,
0,
0.15582762
]
] | [
[
-0.0057584439694253215,
0,
0
],
[
0,
-0.0057584439694253215,
6.241509125883259e-12
],
[
0,
6.241509125883259e-12,
0.0231529871603529
]
] | false | null | null | null | null | null | 0.155828 | 0.062331 | null | CO_8791164125576753856436041 | 87911641255767538564360413228088191138759365430660976035579984388393814134067541283425498747560480310719286469820435909144195138754944031715968213112174 | 10971534581327483187142786996514845544407058237631583516742939583838318578798901720662154288000911278064829226458062676976865589718292122293169669431870792 | [
[
4.0222126,
0,
0
],
[
0,
4.0222126,
0
],
[
-2.0111063,
-2.0111063,
7.55359808
]
] | [
[
0,
0,
0
],
[
2.0111063,
0,
3.77679904
],
[
0,
2.0111063,
3.77679904
],
[
2.011106320111063,
2.011106320111063,
1.753899472763693
],
[
-2.0111063009708514e-8,
-2.0111063009708514e-8,
5.799698607236308
]
] | [
true,
true,
true
] | AcGe2MnPu | AcGe2MnPu | A2BCD | [
"Ac",
"Ge",
"Mn",
"Pu"
] | [
0.2,
0.4,
0.2,
0.2
] | [
89,
94,
25,
32,
32
] | 5 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005017261_2_21__id_55926",
"alexandria_3d__file_alex_go_aab_034__id_agm005017261__trajectory_0__frame_2"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002626469260784827293693 | 10026264692607848272936936058626370601580715102219651933867277752922429235513389549052881896902374100312647308039411702909541156716225377257824262302036069 | 2025-04-16T18:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.786406 | [
[
2e-8,
-0.23938121,
0.32776557
],
[
-2e-8,
0.23938121,
-0.32776557
],
[
-1e-8,
0.1390593,
-0.19040278
],
[
0.6952168,
-0.14088679,
-0.28291306
],
[
0.69521682,
-0.31236766,
-0.04811802
],
[
-0.69521682,
0.31236766,
0.048118... | [
[
-0.010638526264032727,
-0.003994602718521956,
-0.002917426015532581
],
[
-0.003994602718521956,
0.024877013340825302,
-0.00967415635628279
],
[
-0.002917426015532581,
-0.00967415635628279,
0.031057609975081224
]
] | false | null | null | null | null | null | 0.763685 | 0.578391 | null | CO_1892380994215100768388552 | 1892380994215100768388552891215515117712976130605864128050320931535297815110736516301557672054668357065575730746322143029604359776806336450591627098787719 | 9902300837540034775817672694517404327524201301580235398764751351709082920381807270590294711391495700369745395850023589452358970024406490180352318456706388 | [
[
10.19137438,
-0.26366727,
-0.19256761
],
[
-0.11125812,
6.33096383,
-2.91134697
],
[
-0.11125746,
-0.84683533,
6.91663994
]
] | [
[
2.4365858110931002,
2.6098822059888547,
2.0452362628135123
],
[
7.532272988906899,
2.610579024011145,
1.7674890971864874
],
[
7.532273309747769,
-0.8787108634799295,
6.545094958682569
],
[
6.643262654581236,
-0.5151758328882872,
3.0811378778998124
],
... | [
true,
true,
true
] | Er6Sm2Th4 | Er3SmTh2 | A3B2C | [
"Er",
"Sm",
"Th"
] | [
0.5,
0.16666666666666666,
0.3333333333333333
] | [
62,
62,
68,
68,
68,
68,
68,
68,
90,
90,
90,
90
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005591241_2_175__id_205132",
"alexandria_3d__file_alex_go_aad_010__id_agm005591241__trajectory_0__frame_57"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002668757865617295180940 | 10026687578656172951809406939525087533618609171463829735522859732356510374954321822880578446768704845668783434545396412428890356875962088179821324669500080 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.47542 | [
[
0.03861816,
0.1056905,
-0.20350986
],
[
-0.168693,
0.12978529,
-0.09368332
],
[
0.17249897,
-0.07634637,
-0.13599063
],
[
0,
0,
0
],
[
-0.17249897,
0.07634637,
0.13599063
],
[
0.168693,
-0.12978529,
0.09368332
],
[
... | [
[
0.005349461200925796,
-0.0005429362678913959,
-0.00027186659656942613
],
[
-0.0005429362678913959,
0.00489626451800488,
-0.0004080594152432161
],
[
-0.00027186659656942613,
-0.0004080594152432161,
0.005506857418500161
]
] | false | null | null | null | null | null | 0.232547 | 0.153787 | null | CO_7064401514924015475992050 | 7064401514924015475992050491701839097690266230237796129473451152149765686081757137375259796335181266971424329313315812941690385021212577330272934620092649 | 8402540995769730830865493192769544033223689728288681515443235037112849933091402216031160574777375222649076526112038781453358824057521732220092807408349142 | [
[
8.78898181,
2.23042298,
-0.99719834
],
[
-1.32680487,
8.96998227,
-0.99719835
],
[
1.48600006,
2.23042293,
8.71965486
]
] | [
[
9.19995213061242,
9.836918396281558,
5.776538353263249
],
[
2.992608287003809,
2.160616411029364,
-0.5056479489703263
],
[
1.8604985100303824,
1.1518744062800768,
3.0151904556635576
],
[
4.4740885,
6.7154140899999994,
3.362629085
],
[
7.087678489... | [
true,
true,
true
] | Dy12InSm7 | Dy12InSm7 | A12B7C | [
"Dy",
"In",
"Sm"
] | [
0.6,
0.05,
0.35
] | [
62,
62,
62,
62,
62,
62,
62,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
49
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005808636_2_60__id_240785",
"alexandria_3d__file_alex_go_aad_026__id_agm005808636__trajectory_0__frame_8"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002676213899417390779730 | 10026762138994173907797304554248740760663634095912081745778970515863895106004281722714783032891183671000467212339742609627307053649455115894630777344932248 | 2025-04-16T18:57:04 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.121953 | [
[
0,
0,
0
],
[
0,
-0.00088063,
0.00000194
],
[
0,
0,
0
],
[
0,
0.00088063,
-0.00000194
]
] | [
[
0.000008788912419012125,
0,
0
],
[
0,
-0.000039613984610703416,
-0.00001921246983658395
],
[
0,
-0.00001921246983658395,
0.0000581212949877542
]
] | false | null | null | null | null | null | 0.000881 | 0.00044 | null | CO_1217044702952278549096648 | 12170447029522785490966486651023676698901978529197964914048324571063654580168481173457793042389004710519466852423783180065388495684954971921471421740043003 | 4041787129884735073030888050290370766142899730461701297697031774194521779501620581196687705319780672620148658095774070457355458043427599543528779961364860 | [
[
4.61111192,
0,
0
],
[
0,
5.77268918,
0.01831884
],
[
0,
0.734014,
3.05872754
]
] | [
[
0,
0,
0
],
[
2.30555596,
5.038843065196837,
2.473217790847276
],
[
0,
3.2533515900000003,
1.53852319
],
[
2.30555596,
1.4678601148031631,
0.6038285891527234
]
] | [
true,
true,
true
] | ReZr3 | ReZr3 | A3B | [
"Re",
"Zr"
] | [
0.25,
0.75
] | [
75,
40,
40,
40
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm004304543_0_0__id_400588"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002627912143187141388308 | 10026279121431871413883083443970879706257372271711734353177027047990282479353062369278038502562172812783410477618863467583715843979770046798429551830170921 | 2025-04-16T20:40:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -88.581208 | [
[
0.02042846,
0.0023174,
-0.00670516
],
[
0.02042846,
-0.00470344,
0.00531104
],
[
-0.02042846,
-0.00470344,
0.00531104
],
[
-0.02042846,
0.0023174,
-0.00670516
],
[
0,
-0.42956658,
-0.25098781
],
[
0,
0.44483391,
-0.2549488... | [
[
-0.009192455737274481,
0,
0
],
[
0,
-0.005660116614029674,
0.00013902270642844722
],
[
0,
0.00013902270642844722,
-0.005816827813494456
]
] | false | null | null | null | null | null | 0.512715 | 0.339201 | null | CO_1108197933226379392308021 | 11081979332263793923080216333049426915722571029172664827951510638741370347735425453753106761816090047746394705969680989742381270377320647572452113497986139 | 8484732309645883892722235330117614890080077899017100870257036092851289657300875207208296887358154927770877112569180296148974101960074532565303361671001152 | [
[
6.3615984,
0,
0
],
[
0,
8.081337,
-4.60051274
],
[
0,
-0.03988109,
9.2989867
]
] | [
[
4.769131344135984,
2.6667411609324274,
4.665918147270109
],
[
4.769131344135984,
5.374128446517174,
0.032213246993467816
],
[
1.5924670558640162,
5.374128446517174,
0.032213246993467816
],
[
1.5924670558640162,
2.6667411609324274,
4.665918147270109
],
... | [
true,
true,
true
] | Bi6Dy5Y5 | Bi6Dy5Y5 | A6B5C5 | [
"Bi",
"Dy",
"Y"
] | [
0.375,
0.3125,
0.3125
] | [
66,
66,
66,
66,
66,
39,
39,
39,
39,
39,
83,
83,
83,
83,
83,
83
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005582041_2_24__id_274975",
"alexandria_3d__file_alex_go_aad_042__id_agm005582041__trajectory_0__frame_4"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002687122532935801533773 | 10026871225329358015337739619042240150952968151461625702975443073626364265875196690189777159953990105482244304549713949500496621716506393256650695049236871 | 2025-04-16T17:08:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -135.892478 | [
[
-0.08314971,
0,
0.11228414
],
[
0.09206379,
-0.10563349,
0.0372497
],
[
0.09206382,
0.10563351,
0.03724974
],
[
0.47178927,
4e-8,
0.04322508
],
[
-0.67988411,
-6e-8,
-0.01086823
],
[
0.24304331,
0.24978671,
0.12322037
],... | [
[
-0.019192344190271687,
-2.9584753256686647e-9,
0.0017449829336568486
],
[
-2.9584753256686647e-9,
-0.01259288296188325,
-3.6824903842711225e-9
],
[
0.0017449829336568486,
-3.6824903842711225e-9,
-0.019077390946285366
]
] | false | null | null | null | null | null | 0.777063 | 0.372142 | null | CO_5645529171060462496645111 | 5645529171060462496645111190676985669673591880987214207208308670489252567178963611025438359270500436650277421480886254284736477480746499127994057375289426 | 7386179623689071915141266184284534212981886930054980169907405125578781591682260516510014438290021959911693397771680524928965687755366403699566755680169794 | [
[
8.21508003,
7.8e-7,
1.19978686
],
[
-4.15174533,
4.6383478,
2.98501099
],
[
-0.08841176,
6e-7,
7.16980722
]
] | [
[
1.2019869999305943,
4.4123028419999995e-7,
4.0373536889421855
],
[
1.7211969709844972,
3.012190783348433,
5.22086556364335
],
[
5.872942614116109,
1.626158365354264,
2.2358552012991098
],
[
-1.2272990383282032,
4.638348606816219,
9.65924903570335
],
... | [
true,
true,
true
] | Ge3PtPu8 | Ge3PtPu8 | A8B3C | [
"Ge",
"Pt",
"Pu"
] | [
0.25,
0.08333333333333333,
0.6666666666666666
] | [
94,
94,
94,
94,
94,
94,
94,
94,
32,
32,
32,
78
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005969457_1_54__id_254253"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002689748313903966518661 | 10026897483139039665186618537134659023446743301846446675640848343660831736292066988642405761472094346443551603445824698764636818972947370136591708589163969 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -194.165184 | [
[
0.01843003,
0.10475207,
-0.13737337
],
[
0.01843003,
-0.10475207,
0.13737337
],
[
-0.01843003,
-0.10475207,
-0.13737337
],
[
-0.01843003,
0.10475207,
0.13737337
],
[
-0.01843003,
-0.10475207,
0.13737337
],
[
-0.01843003,
0.104... | [
[
-0.000952764021258648,
0,
0
],
[
0,
-0.0002685288777870051,
0
],
[
0,
0,
-0.0048974894453783805
]
] | false | null | null | null | null | null | 0.516078 | 0.262136 | null | CO_1163122926978148826143307 | 11631229269781488261433077046345251297803356796285441810340740595348334105165262913253137085920373131483032714446846022781343425489801421793355905786413995 | 1990569813571933435721139741151058560693610450938202837579213553652175938145898164473258620101609915013394535996367435082365267597600428882886373975178247 | [
[
5.661177,
0,
0
],
[
0,
7.432768,
0
],
[
0,
0,
14.950586
]
] | [
[
0.794795283738,
3.507798231616,
5.947701924864
],
[
3.6253837837380005,
0.208585768384,
9.002884075136
],
[
4.8663817162620004,
3.924969768384,
13.422994924864
],
[
2.035793216262,
7.224182231616001,
1.527591075136
],
[
4.8663817162620004,
3.... | [
true,
true,
true
] | Ga8Ho12Rh12 | Ga2Ho3Rh3 | A3B3C2 | [
"Ga",
"Ho",
"Rh"
] | [
0.25,
0.375,
0.375
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005576073_2_34__id_191774",
"alexandria_3d__file_alex_go_aad_004__id_agm005576073__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002634522678336818994614 | 10026345226783368189946144258027466417906371193935376608909340284939411208945173803814615480592728676147180587661209453351053347681235808979661956665412356 | 2025-04-16T16:55:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.634139 | [
[
0.03308545,
0.00779894,
-0.00821715
],
[
-0.02596491,
-0.00612048,
0.00644869
],
[
-0.00712054,
-0.00167846,
0.00176847
]
] | [
[
0.0014313544276129285,
0.0008825611119540311,
-0.0009298868805463473
],
[
0.0008825611119540311,
-0.0026207664220586286,
-0.0007090030495094839
],
[
-0.0009298868805463473,
-0.0007090030495094839,
-0.0025466638989917784
]
] | false | null | null | null | null | null | 0.034971 | 0.023314 | null | CO_9877197038066631709709493 | 9877197038066631709709493497909408203919510353121307185036660481671493208360081817464094519759207385480655064702862411647245044019232379913433994552051621 | 7708319492306610009728661020006802856943310247399227927613351316175576061660269375550918324620867090627153424822360259410260992855931844212602161376966125 | [
[
7.581024,
0,
0
],
[
6.78544388,
3.37508539,
0
],
[
0.7955797,
0.17613799,
3.37048676
]
] | [
[
14.03052583575049,
3.295896694702486,
0.08343508525396359
],
[
4.876762266284244,
1.1381596488757062,
2.3568779510293356
],
[
10.621227222256383,
2.4922523944323345,
0.9301737574215684
]
] | [
true,
true,
true
] | KPtSc | KPtSc | ABC | [
"K",
"Pt",
"Sc"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
19,
78,
21
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004181856_2_15__id_416123",
"alexandria_3d__file_alex_go_aag_023__id_agm004181856__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002681048989631967338026 | 10026810489896319673380261643161138855629624819461851391454796310887268747999836615520455002012011730467100345301756233154978697080506668936797697272802219 | 2025-04-16T16:03:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.173501 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00000356,
0.00394618
],
[
0,
0.00000356,
-0.00394618
],
[
0,
-0.00089741,
-0.00320434
],
[
0,
0.00089741,
0.00320434
]
] | [
[
0.00010248479965836237,
0,
0
],
[
0,
0.000055374968557274316,
0.00004679216949412623
],
[
0,
0.00004679216949412623,
-0.000048937426112765315
]
] | false | null | null | null | null | null | 0.003946 | 0.001818 | null | CO_1260800753732403769239760 | 12608007537324037692397606160432321446820674435209447401494312911031836367530335449990784669715692759566394745247116111453484776605935958381496564337450880 | 7471045477017457389709029514850280145067248346890303967642848825487842889424943625260246494293307259768522930945724390844360921297658110633849672425584497 | [
[
4.33023101,
0,
0
],
[
0,
7.49365627,
0.12731171
],
[
0,
-2.62189286,
7.04699389
]
] | [
[
2.165115505,
3.746828135,
0.063655855
],
[
0,
0,
0
],
[
2.165115505,
-1.31094643,
3.523496945
],
[
0,
2.435881705,
3.5871528
],
[
2.165115505,
1.1675523213822698,
1.713603451250907
],
[
2.165115505,
3.70421108861773,
5.460... | [
true,
true,
true
] | Pa2Sb4ScTb | Pa2Sb4ScTb | A4B2CD | [
"Pa",
"Sb",
"Sc",
"Tb"
] | [
0.25,
0.5,
0.125,
0.125
] | [
65,
21,
91,
91,
51,
51,
51,
51
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004841190_0_0__id_94085"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002684847158188854676765 | 10026848471581888546767656685491913693116162333984814728045872823106024527845939443227996589943219856616927349798365047161571816310079868748473223017992076 | 2025-04-16T17:11:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -142.731446 | [
[
0,
0.01926444,
0.01926444
],
[
0,
-0.01926444,
-0.01926444
],
[
0,
0.01926444,
-0.01926444
],
[
0,
-0.01926444,
0.01926444
],
[
0,
-0.56030388,
-0.56030388
],
[
0,
0.56030388,
0.56030388
],
[
0,
-0.56030388,
... | [
[
-0.031594198562655745,
0,
0
],
[
0,
-0.04268340626257127,
0
],
[
0,
0,
-0.04268340626257127
]
] | false | null | null | null | null | null | 0.792389 | 0.480834 | null | CO_6801738344401036499862120 | 680173834440103649986212028969793548840886617043561776260482562529185578698493839600004819567136401680310771523642079446166262132710131601735801456359238 | 6998906378393817286147897224954234187404846969544000309745782907473037977467421301053188027341700943958109433550618215396748445792517549465306597266566233 | [
[
3.73613672,
0,
0
],
[
0,
9.39649276,
0
],
[
0,
0,
9.39649276
]
] | [
[
0,
6.321445307159824,
1.6231989271598242
],
[
0,
3.075047452840175,
7.773293832840175
],
[
0,
1.6231989271598242,
3.075047452840175
],
[
0,
7.773293832840175,
6.321445307159824
],
[
0,
1.1924058166460227,
5.890652196646022
],
[
0,... | [
true,
true,
true
] | Er4In2Mn4Rh10 | Er2InMn2Rh5 | A5B2C2D | [
"Er",
"In",
"Mn",
"Rh"
] | [
0.2,
0.1,
0.2,
0.5
] | [
68,
68,
68,
68,
25,
25,
25,
25,
49,
49,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005144164_2_35__id_56491",
"alexandria_3d__file_alex_go_aab_034__id_agm005144164__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002654415518434313291450 | 10026544155184343132914506467431012498916193600603363951553236232255137368736662573521279478251036024904082196916250064393413796123093990513356980926327123 | 2025-04-16T17:18:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.329067 | [
[
0.00215911,
5e-8,
-0.00232836
],
[
-0.00215911,
-5e-8,
0.00232836
],
[
-0.00117042,
-3e-8,
0.00131922
],
[
0.00117042,
3e-8,
-0.00131922
],
[
0.00153296,
4e-8,
-0.0024113
],
[
-0.00153296,
-4e-8,
0.0024113
],
[
-0.... | [
[
0.00003874763193648519,
1.5603772814708144e-10,
0.000016026110771220164
],
[
1.5603772814708144e-10,
-0.0000037451364113676123,
1.6227923727296472e-10
],
[
0.000016026110771220164,
1.6227923727296472e-10,
0.000003311426425228237
]
] | false | null | null | null | null | null | 0.003521 | 0.002459 | null | CO_8350050315972549469266539 | 8350050315972549469266539640261627446953031688824617561680797840893129164895258412007601483696507699401819589512951495193150487049357944811173798011033893 | 2437658417530009142008901412100515500222138811730192614514979772581165797358520289259724296949653795030036000707478102771942186749021983920234608099921587 | [
[
7.55279646,
0.00007567,
-0.06549714
],
[
0.00008092,
7.70345119,
-0.00009177
],
[
-3.06799047,
-0.00014143,
9.40549218
]
] | [
[
2.60787421612848,
5.77749537515941,
8.682077439318917
],
[
1.8770126938715206,
1.9258900548405886,
0.6578258306810829
],
[
4.4833253310060215,
5.777616668454805,
4.18420359453138
],
[
0.001561578993978907,
1.9257687615451942,
5.15569967546862
],
[
... | [
true,
true,
true
] | Br8Cs2Fe2K2 | Br4CsFeK | A4BCD | [
"Br",
"Cs",
"Fe",
"K"
] | [
0.5714285714285714,
0.14285714285714285,
0.14285714285714285,
0.14285714285714285
] | [
55,
55,
19,
19,
26,
26,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005051705_0_0__id_65197"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002628765701037100792727 | 10026287657010371007927278391979803983659486546780374600436650842602048295294401008728137183410734164850135004305762404872972113168168891934748823513969664 | 2025-04-16T18:40:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -110.476417 | [
[
0,
-0.34118362,
-0.18844645
],
[
0,
0.34118362,
0.18844645
],
[
0,
0.01857842,
0.1103495
],
[
0,
-0.01857842,
-0.1103495
],
[
0,
-0.18073828,
-0.5376897
],
[
0,
0.18073828,
0.5376897
],
[
0,
0.12572541,
0.4... | [
[
0.0018159283765776444,
0,
0
],
[
0,
-0.00044203238320028295,
-0.0018391448275713101
],
[
0,
-0.0018391448275713101,
0.004996602113693756
]
] | false | null | null | null | null | null | 0.567254 | 0.350939 | null | CO_1053112431561179795161129 | 10531124315611797951611294123866700264365380184214812018719529767827742103652405339014653404296643580432709542660718004718142803229364599330804309464256995 | 6822353656126099731107486251279918497617878024878267631425298926564969509308753936970698442528088625171124380629847213444205223563231852710468173727893605 | [
[
3.65904062,
0,
0
],
[
0,
7.37962165,
0.18556556
],
[
0,
-3.12064193,
10.03316446
]
] | [
[
2.744280465,
3.2999346303524946,
9.042288810388719
],
[
0.914760155,
0.9590450896475053,
1.17644120961128
],
[
0.914760155,
4.405695815262734,
1.4512277390280528
],
[
2.744280465,
-0.14671609526273466,
8.767502280971947
],
[
0.914760155,
-2.0... | [
true,
true,
true
] | La2N6Pu2Sm2 | LaN3PuSm | A3BCD | [
"La",
"N",
"Pu",
"Sm"
] | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
57,
57,
62,
62,
94,
94,
7,
7,
7,
7,
7,
7
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005041115_2_40__id_86249"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002601086067202991762289 | 10026010860672029917622893195388956009189904322436408578281186209763295767397657633169088593323446562764125718971825766151931298033591560003558632180483741 | 2025-04-16T17:09:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.440711 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00007793407941357473,
0,
0
],
[
0,
-0.00007793407941357473,
0
],
[
0,
0,
-0.00007793407941357473
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1692820601826889634215163 | 1692820601826889634215163349415716183934916092178610232706954500994567947749063658714892701541186345922062056031580646330834182427745238032875794703677499 | 12167062970136786758349093075564445175830442167544776818353740149162143003158236206947565901266901120575320717296272933216608638475658558428306931184737961 | [
[
5.3557164,
0,
0
],
[
2.6778582,
4.63818646,
0
],
[
2.6778582,
1.54606215,
4.37292413
]
] | [
[
2.6778582,
1.5460621525,
1.0932310325
],
[
8.033574600000001,
4.6381864575,
3.2796930975
],
[
5.3557164,
3.092124305,
2.186462065
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CeSb2U | CeSb2U | A2BC | [
"Ce",
"Sb",
"U"
] | [
0.25,
0.5,
0.25
] | [
51,
51,
92,
58
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001112525_0_0__id_349838",
"alexandria_3d__file_alex_go_aae_027__id_agm001112525__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aae_027__id_agm001112525__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002623318119801781972823 | 10026233181198017819728237121335543715453962016559402006858912157921867922182201898104506324532556644911641359777876571259720684986699143011886790304011804 | 2025-04-16T18:01:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -106.684597 | [
[
0.07697972,
0.04714677,
-0.25500568
],
[
-0.00703806,
-0.00431051,
0.02331452
],
[
0.02332052,
0.01428282,
-0.07725236
],
[
-0.05964175,
-0.03652801,
0.19757133
],
[
-0.09033639,
-0.17277131,
0.64580876
],
[
0.09965268,
0.1315... | [
[
0.011223673274561367,
-0.00031966581795724085,
0.0017290032846795614
],
[
-0.00031966581795724085,
0.011549830380598201,
0.0010589397997536928
],
[
0.0017290032846795614,
0.0010589397997536928,
0.006018061857116321
]
] | false | null | null | null | null | null | 0.674596 | 0.451008 | null | CO_1060608893086940879923584 | 10606088930869408799235846062878501050572007400462774383310708591367784790230848893634892037370093749091757077162899102996662599885791079878380162068020873 | 3141887268554738321588381912671626314106683770296504662483596175690846206176104008282486128350917572024714279965173186942098908890671799824252321924417882 | [
[
5.10454979,
1e-8,
1.54093385
],
[
2.319691,
4.54702754,
1.54093384
],
[
-0.00927714,
-0.00568219,
9.25595281
]
] | [
[
2.762629714416551,
1.6919913490066576,
9.298859852639787
],
[
7.418501064126783,
4.543512214456662,
3.1008721703944806
],
[
3.710542092880987,
2.2725469626212975,
6.15877279360224
],
[
6.504047576989529,
3.9834487345307252,
6.130140697793463
],
[
... | [
true,
true,
true
] | CdPu3Rh8 | CdPu3Rh8 | A8B3C | [
"Cd",
"Pu",
"Rh"
] | [
0.08333333333333333,
0.25,
0.6666666666666666
] | [
94,
94,
94,
48,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005983147_2_46__id_256078"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002665216607073014945247 | 10026652166070730149452477370439285624776083113833851703630703513040717928272896938290503269643009245590388158954674034294554726113991305080503454026632155 | 2025-04-16T16:55:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.283426 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0014859457809409573,
0,
0
],
[
0,
0.0014859457809409573,
0
],
[
0,
0,
0.0014859457809409573
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_3559638191662630342319482 | 3559638191662630342319482347868579094259289016433138107078826968895134664066911550258408046771787765223543347923675609091165811629213619746885146629747707 | 11951630164162783967780055515657882333003134988649096314230756242681970888613291384067115441713410843272019028758321447509411946127422318300185830035962494 | [
[
4.629404,
0,
0
],
[
2.314702,
4.00918147,
0
],
[
2.314702,
1.33639382,
3.77989254
]
] | [
[
4.629404,
2.6727876449999997,
1.88994627
],
[
6.9441060000000006,
4.0091814674999995,
2.834919405
],
[
0,
0,
0
]
] | [
true,
true,
true
] | AgPSb | AgPSb | ABC | [
"Ag",
"P",
"Sb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
47,
15,
51
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004028519_2_2__id_468714",
"alexandria_3d__file_alex_go_aag_067__id_agm004028519__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002624246849115483406825 | 10026242468491154834068251364990389392494218999690038997002806636760365445317500699578200264326853266569186296880667204109521441468338591075012702850599598 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -75.338843 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00151562,
-0.00073714
],
[
0,
-0.00151562,
0.00073714
],
[
0,
0.00045014,
-0.00111309
],
[
0,
-0.00045014,
0.00111309
]
] | [
[
-0.0001108630769504735,
0,
0
],
[
0,
-0.00011478667059076838,
-0.00011951833369306396
],
[
0,
-0.00011951833369306396,
-0.00007031882661210282
]
] | false | null | null | null | null | null | 0.001685 | 0.000722 | null | CO_1228886008047840777106351 | 1228886008047840777106351759460134868113176749174814542423035464606824992989443376780449894260280353161635783398958669050474420461579944398225520453690237 | 9928700501687683563660509960538886176278151212939568071085832623755352161944105386167804257637695716261264940464752490889317907088277952473000284173604936 | [
[
3.24953947,
0,
0
],
[
0,
5.65343792,
0.09907061
],
[
0,
-1.97635493,
5.34941071
]
] | [
[
1.624769735,
-0.988177465,
2.674705355
],
[
0,
1.8385414949999999,
2.72424066
],
[
1.624769735,
2.82671896,
0.049535305
],
[
0,
0,
0
],
[
1.624769735,
0.9328773437164194,
1.2827112585081193
],
[
1.624769735,
2.7442056462835804... | [
true,
true,
true
] | HfN4NbTm2 | HfN4NbTm2 | A4B2CD | [
"Hf",
"N",
"Nb",
"Tm"
] | [
0.125,
0.5,
0.125,
0.25
] | [
69,
69,
72,
41,
7,
7,
7,
7
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004842205_0_0__id_37297",
"alexandria_3d__file_alex_go_aab_023__id_agm004842205__trajectory_0__frame_6",
"alexandria_3d__file_alex_go_aab_023__id_agm004842205__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_023__id_agm004842205__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002725361929913728318495 | 10027253619299137283184956420111253765747083848752515916413068342258683036923061019026126277216632328060620328273940738161438890833859622661470476234213440 | 2025-04-16T21:17:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.70119 | [
[
-0.11101267,
-0.55976138,
0.3557762
],
[
-0.18550066,
0.13302153,
0.62859864
],
[
0.11101267,
0.55976138,
0.3557762
],
[
0.18550066,
-0.13302153,
0.62859864
],
[
-0.18550066,
0.13302153,
-0.62859864
],
[
-0.11101267,
-0.559761... | [
[
0.027825879195353193,
0.00018278862717006138,
-1.2483018251766518e-11
],
[
0.00018278862717006138,
0.029557599889551457,
0
],
[
-1.2483018251766518e-11,
0,
0.02823170754258955
]
] | false | null | null | null | null | null | 0.672483 | 0.482319 | null | CO_2001409836031105796998467 | 2001409836031105796998467999722910230524931217494613444619801979648320416986582871044927127088159280270469862502418867844113311599087847851021777667963541 | 11359860005734232044065393320608313757775915466952664305351102934201349226580116303207624036272102311478241314134511884500206335941406507028892626641261041 | [
[
8.45303036,
-0.00485703,
0
],
[
-2.1633486,
9.374857,
0
],
[
-3.14484088,
-4.68499999,
8.09108629
]
] | [
[
-3.253529428547427,
-2.002514005534332,
7.15316894274787
],
[
3.0621140571814505,
3.685272801572116,
5.392777220142425
],
[
-0.9729856885557552,
2.00494260539353,
7.15316894274787
],
[
-0.9989474555479646,
5.68715558301423,
5.392777220142425
],
[
... | [
true,
true,
true
] | Ag2Ga8Pd2 | AgGa4Pd | A4BC | [
"Ag",
"Ga",
"Pd"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
46,
46
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003743600_2_70__id_118051",
"alexandria_3d__file_alex_go_aac_008__id_agm003743600__trajectory_0__frame_1"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002748413060497396457877 | 10027484130604973964578779871851468263835265636883687348763297741819129698353318979977996376279979349920235593527195176591076750737742987202920266757825768 | 2025-04-16T18:40:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.90938 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.38154459,
-0.12832001,
-0.32341581
],
[
-0.05843511,
-0... | [
[
0.00791294053689889,
-0.001181349362753103,
0.0025939083656862207
],
[
-0.001181349362753103,
0.00796822671374734,
0.003237200888258025
],
[
0.0025939083656862207,
0.003237200888258025,
0.013645529672679643
]
] | false | null | null | null | null | null | 0.516372 | 0.218902 | null | CO_4557968722301434391078371 | 4557968722301434391078371552242075776257067316280888607735893273204532822508782558501404176395447196120323796537403338337318125657630421543690120493157692 | 9131754424825138271660100185692688245604200027055061618917207563703874177636869247573133407654890996417036353126850360092231710037207536096026144727633895 | [
[
10.84737437,
-0.44598727,
-4.59684942
],
[
0.22378942,
7.52434083,
0.08439891
],
[
-8.5103095,
-3.3438135,
10.33403506
]
] | [
[
5.423693326135112,
-0.2229727298623586,
-2.298403295765104
],
[
1.1685393827663413,
-1.8948903549686982,
2.8685720601781792
],
[
-4.255152817126878,
-1.6718856913094309,
5.167017827198659
],
[
-2.974716632741944,
0.19533414110331826,
8.07780235990744
]... | [
true,
true,
true
] | Dy8Nd2Pm4Pr2 | Dy4NdPm2Pr | A4B2CD | [
"Dy",
"Nd",
"Pm",
"Pr"
] | [
0.5,
0.125,
0.25,
0.125
] | [
61,
61,
61,
61,
59,
59,
60,
60,
66,
66,
66,
66,
66,
66,
66,
66
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004866389_2_28__id_12996"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002700056560358874902061 | 10027000565603588749020610927026163346234757690016924128599341436113227777629302825575625894207814353229824766621372092944958425610438187269304793483043345 | 2025-04-16T18:47:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.407533 | [
[
-0.01992014,
-0.0145524,
0.2373535
],
[
0.02087059,
0.01138947,
-0.23330446
],
[
0.01393926,
0.0203539,
0.2373535
],
[
-0.01074886,
-0.02120763,
-0.23330446
],
[
0.0222875,
-0.00779741,
0.85106099
],
[
0.00847227,
-0.0220398,
... | [
[
-0.06539620220377641,
0.0027633735834875065,
0.000024791205591407912
],
[
0.0027633735834875065,
-0.06522788086111113,
-0.000024047663971505136
],
[
0.000024791205591407912,
-0.000024047663971505136,
-0.07492107168563172
]
] | false | null | null | null | null | null | 0.853045 | 0.398959 | null | CO_7259440387565520492604922 | 7259440387565520492604922222230298194675161246937897239978586965894675077442338094846378286059291697602616987079462065633963016914687511601542902118123842 | 1741936138967581440553768659292607030380366134856827816151874565607146759234283512573871484525442399835300820436337956552286381650133709588550663740732842 | [
[
6.4849765,
0.04003721,
-0.00076044
],
[
-0.15739476,
6.4831898,
0.00076043
],
[
-3.15641615,
-3.26876704,
6.4474685
]
] | [
[
0.2525362128117409,
-0.2419012531824789,
1.5625849933225895
],
[
0.17030842095785648,
2.9983811759847097,
1.6609350419528008
],
[
0.17446680704045114,
2.9929628990581856,
4.786699455827424
],
[
3.418159384775156,
3.0165501683001468,
4.884289069450154
]... | [
true,
true,
true
] | Er4Ho4Ru4 | ErHoRu | ABC | [
"Er",
"Ho",
"Ru"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
67,
67,
67,
67,
68,
68,
68,
68,
44,
44,
44,
44
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003610988_2_27__id_131556"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002775161146896208098025 | 10027751611468962080980256868735083079643083899725155461256536115232763976843168855379581527438643083684975933536256338122146386689663060397294492154589023 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.585201 | [
[
-0.0067249,
-0.05057223,
0.03041867
],
[
0.0067249,
0.05057223,
-0.03041867
],
[
0.02393208,
-0.03595809,
-0.05449089
],
[
0.02303222,
-0.03310262,
-0.01781511
],
[
0.02675781,
-0.00508569,
-0.034667
],
[
0.03149276,
-0.032394... | [
[
0.0012961516620827226,
-0.000625783248228509,
-0.00041968126439409346
],
[
-0.000625783248228509,
-0.0008683495514404152,
0.0009309038720433188
],
[
-0.00041968126439409346,
0.0009309038720433188,
-0.00005661043159817902
]
] | false | null | null | null | null | null | 0.136697 | 0.061745 | null | CO_6698464835251931637531970 | 6698464835251931637531970336995185857147873966465587869118469807104166236516146012758186675521997188988386423571779781843036589033039955430104775595343490 | 9844810532770548565393193487195347481812150350688402404485570633667128523982570186498365646122089062808020044619702829702167713300812832469131712718246445 | [
[
4.23702675,
0.04797717,
1.01647669
],
[
0.96273357,
7.44611666,
4.38852643
],
[
0.01140117,
0.29195355,
8.69168041
]
] | [
[
0.24371689407298802,
2.0390028285023507,
7.640848615917027
],
[
0.730417845927012,
5.699067381497649,
5.439358224082972
],
[
1.0527416860720449,
6.943979344477498,
11.777377679120594
],
[
1.3799455544356647,
4.0774280171061665,
3.07561515446557
],
[
... | [
true,
true,
true
] | Cu5Li2Zn12 | Cu5Li2Zn12 | A12B5C2 | [
"Cu",
"Li",
"Zn"
] | [
0.2631578947368421,
0.10526315789473684,
0.631578947368421
] | [
3,
3,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
29,
29,
29,
29,
29
] | 19 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005675359_2_47__id_233665"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002755552725166070364676 | 10027555527251660703646763915407047735809258722518667715521575628548318412242268146198614622346773981924186466713961570622538569338739894573108734753973776 | 2025-04-16T15:40:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -66.568798 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00070843
],
[
0,
0,
0.00070843
],
[
-0.00227104,
-0.00181361,
0.00058949
],
[
0.00270615,
-0.00105997,
0.00058949
],
[
0.00043511,
-0.00287358,
-0.00058949
],
[
0.... | [
[
0.000046106502267593194,
0,
0
],
[
0,
0.000046106502267593194,
0
],
[
0,
0,
0.00011364497998297094
]
] | false | null | null | null | null | null | 0.002966 | 0.001921 | null | CO_1203750442950223298605395 | 12037504429502232986053953089926611867607322314815542121929334918412021189767559445312718964954750672810200498053093125607519371676065992285526421309884423 | 25231948490906777410829744104084886521133488827979221762636491171066559127496491318482664255640397552540335069751733313158786159488913372831112633491721 | [
[
5.86041863,
-0.00000743,
0
],
[
2.93021575,
5.0752677,
0
],
[
2.93021145,
1.69175342,
6.29336794
]
] | [
[
0,
0,
0
],
[
5.860422915,
3.3835068450000003,
3.14668397
],
[
8.790637332601818,
5.07526197636704,
4.349822173149226
],
[
2.930208497398181,
1.691751713632961,
1.9435457668507743
],
[
4.010744223597332,
3.7535902665618774,
4.4333760726046... | [
true,
true,
true
] | Ge2O6RbY | Ge2O6RbY | A6B2CD | [
"Ge",
"O",
"Rb",
"Y"
] | [
0.2,
0.6,
0.1,
0.1
] | [
37,
39,
32,
32,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004972873_0_0__id_5044",
"alexandria_3d__file_alex_go_aab_002__id_agm004972873__trajectory_2__frame_25"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002708386597433925985172 | 10027083865974339259851721590396437791371660183969094324688094759882181406017335013938230109242589732932248633661720154596823276612336381078018269638003591 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.25663 | [
[
-0.00263443,
0.00212936,
-0.00311928
],
[
0.00311897,
0.00315566,
-0.00123211
],
[
0.00001345,
-0.0008365,
-0.00101448
],
[
-0.00001345,
0.0008365,
0.00101448
],
[
-0.00311897,
-0.00315566,
0.00123211
],
[
0.00263443,
-0.00212... | [
[
0.000019980643572252034,
-0.000018366508172679985,
-0.0000179290938508744
],
[
-0.000018366508172679985,
-0.00004124928496772134,
-0.000028659430804247074
],
[
-0.0000179290938508744,
-0.000028659430804247074,
-0.00005614170674584344
]
] | false | null | null | null | null | null | 0.004605 | 0.002842 | null | CO_7478024472931744324083516 | 7478024472931744324083516119863533063973548643614767496462104576407007067304016946335498720921689349285017918243198980407735513997841986794354334944679947 | 5866896626321828793088697057024409371413470231498528970566170187445680575686850379827242250099104462816140674276286308281232466024260437912585424964468269 | [
[
6.83891196,
-0.20829675,
0.50855165
],
[
0.40993204,
7.87416053,
2.78714779
],
[
-0.20084679,
1.21227956,
8.27216332
]
] | [
[
5.077918649164298,
1.6551588508946296,
6.3982234966113305
],
[
1.627855560468241,
3.490293076660218,
8.242925990989765
],
[
5.063097116169191,
1.4303689845956202,
2.3010656669531513
],
[
1.984900093830809,
7.4477743554043805,
9.26679709304685
],
[
... | [
true,
true,
true
] | Ac8N2Ru | Ac8N2Ru | A8B2C | [
"Ac",
"N",
"Ru"
] | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
89,
89,
89,
89,
89,
89,
89,
89,
44,
7,
7
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005899116_0_0__id_269252"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002739357832651190756100 | 10027393578326511907561001477015535992059548813136754484525693853932207486458026935058803891883190145436231649499388040971938077113199719947897393009293079 | 2025-04-16T20:03:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -99.039272 | [
[
0,
0,
0
],
[
0,
0.00259691,
0.00206194
],
[
0,
-0.00259691,
-0.00206194
],
[
0,
0,
0
],
[
0,
0.00194013,
-0.00085878
],
[
0,
-0.00194013,
0.00085878
],
[
0,
-0.00039666,
0.00208429
],
[
0,
0.000... | [
[
-0.0001826100482317062,
0,
0
],
[
0,
-0.00010043049431070566,
0.0000636134672525113
],
[
0,
0.0000636134672525113,
-0.00013003955824543762
]
] | false | null | null | null | null | null | 0.004244 | 0.002345 | null | CO_7419650750833882570158294 | 7419650750833882570158294040257406646659417306192794271683371927544764779892604630160565986238883182946421837742394753252522728879435230810350770455406459 | 7372498224239413752927115657859476694193874888289878448403663085001384267564079852052630926832119856325226819290722111842196724582386025312634051392002242 | [
[
3.15591806,
0,
0
],
[
1.57795903,
7.77883353,
1.05991173
],
[
1.57795903,
2.79554406,
7.33611596
]
] | [
[
0,
0,
0
],
[
3.1559180599999994,
2.8350858012773097,
2.25105058793821
],
[
3.15591806,
7.73929178872269,
6.14497710206179
],
[
1.57795903,
5.2871887950000005,
4.198013845
],
[
3.15591648204097,
2.2789187774038275,
5.049372262323785
],
... | [
true,
true,
true
] | B9Os2Tb3 | B9Os2Tb3 | A9B3C2 | [
"B",
"Os",
"Tb"
] | [
0.6428571428571429,
0.14285714285714285,
0.21428571428571427
] | [
65,
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003358995_0_0__id_136438"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002716932069577949633047 | 1002716932069577949633047407657441710442230918167694112879993436139375891410172910758862940399004751567194781062014063424243781559058346879551696072850949 | 2025-04-16T15:14:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.595206 | [
[
0,
0,
0
],
[
0,
0,
0.63412644
],
[
0,
0,
-0.63412644
],
[
0,
0,
0
]
] | [
[
-0.01974513170352211,
0,
0
],
[
0,
-0.01974513170352211,
0
],
[
0,
0,
-0.03899635865289491
]
] | false | null | null | null | null | null | 0.634126 | 0.317063 | null | CO_9013769027866579820210140 | 9013769027866579820210140454374197862160730217160657412147562808884833223041961889904323652374993377948958667495477229430429646601327327210790431972719609 | 1968642497893437548915258463217715755453468584445585062345560976344749720983596941752910873478179919000901307281296061532627418454762358757869571018968506 | [
[
3.46050818,
0,
0
],
[
0,
3.46050818,
0
],
[
0,
0,
7.31838142
]
] | [
[
1.73025409,
1.73025409,
3.65919071
],
[
0,
0,
5.6572310546297135
],
[
0,
0,
1.661150365370286
],
[
1.73025409,
1.73025409,
0
]
] | [
true,
true,
true
] | NbNpSb2 | NbNpSb2 | A2BC | [
"Nb",
"Np",
"Sb"
] | [
0.25,
0.25,
0.5
] | [
93,
51,
51,
41
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001149732_2_9__id_367894",
"alexandria_3d__file_alex_go_aae_040__id_agm001149732__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002734257419824895007605 | 10027342574198248950076054751964998814159058178720973764282360436676747876681539598511317052604490528151695969885197077549564866430356208097733713403665710 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.142814 | [
[
0,
0,
0
],
[
0,
0,
0.00075838
],
[
0,
0,
-0.00075838
],
[
0,
0,
0
]
] | [
[
0.000012933823731401687,
0.0000688896021618942,
0
],
[
0.0000688896021618942,
0.00001550722291003986,
0
],
[
0,
0,
-0.00012192296870644739
]
] | false | null | null | null | null | null | 0.000758 | 0.000379 | null | CO_5236055157731855004107222 | 5236055157731855004107222973747545698913174158742185321143820325011809129062133755570320671227354892137743631604002290799191312132882276649939704402196914 | 6492485866154642004516367451976610326008426894791862372506674845408662546133418487716477166532721412824741031678480869678040092044535709608025836882704846 | [
[
2.85648381,
0.02767223,
0
],
[
-0.0256759,
2.85650245,
0
],
[
0,
0,
7.9457626
]
] | [
[
1.415403955,
1.4420873399999998,
5.95932195
],
[
0,
0,
7.814442266391167
],
[
0,
0,
4.104201633608834
],
[
1.415403955,
1.4420873399999998,
1.98644065
]
] | [
true,
true,
true
] | PtRu2Zr | PtRu2Zr | A2BC | [
"Pt",
"Ru",
"Zr"
] | [
0.25,
0.5,
0.25
] | [
78,
44,
44,
40
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003879667_0_0__id_478985",
"alexandria_3d__file_alex_go_aag_077__id_agm003879667__trajectory_1__frame_1",
"alexandria_3d__file_alex_go_aag_077__id_agm003879667__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002774147223676131801790 | 10027741472236761318017907385374591258008179824474748091436108073832891587859513578321706737038124312248331481104527776425510141696311258010030283042694553 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.10799 | [
[
-0.22184022,
-0.22131773,
0.25885583
],
[
-0.03857996,
0.15819045,
-0.37240882
],
[
-0.14545182,
-0.37950818,
-0.00427431
],
[
-0.03857996,
-0.15819045,
-0.37240882
],
[
-0.14545182,
0.37950818,
-0.00427431
],
[
-0.22184022,
0... | [
[
-0.0026024917889002817,
0,
-0.0005766443337181418
],
[
0,
-0.0006161627046505459,
0
],
[
-0.0005766443337181418,
0,
-0.000783566327021516
]
] | false | null | null | null | null | null | 0.413387 | 0.305482 | null | CO_1627968678569144651898407 | 1627968678569144651898407517403768187728616933438873041285033026147378525109068246469023386064375665718014222981173145311553835095179348150209031608542027 | 9876740339633409709369072110330918836965384925537472915903442402517402792993923702760227752664876076290016030576787072666910526004733729629660985415227031 | [
[
11.92908558,
-5.66300294,
0.05856713
],
[
11.92908558,
5.66300294,
0.05856713
],
[
9.19448476,
0,
9.47826804
]
] | [
[
10.172735152029091,
-1.4812591071492731,
6.246868737888348
],
[
16.450393947204354,
-3.6643380194947457,
5.197582042353947
],
[
15.735110481530775,
2.1830789123454726,
7.661472297646626
],
[
11.853151567204353,
-1.998664920505255,
0.45844802235394655
]... | [
true,
true,
true
] | Au2Cl24P6 | AuCl12P3 | A12B3C | [
"Au",
"Cl",
"P"
] | [
0.0625,
0.75,
0.1875
] | [
15,
15,
15,
15,
15,
15,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005864091_2_227__id_253198"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002731945494230976838405 | 10027319454942309768384058576618085412497628566618992352178754586406485073961332085979066644833200527422226268871295242948888655545658855111330974283570152 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.234141 | [
[
0,
0.00069853,
-0.00040505
],
[
0,
0.00116608,
-0.00206014
],
[
0,
-0.00069853,
0.00040505
],
[
0,
-0.00116608,
0.00206014
],
[
0,
0.00197272,
0.00227049
],
[
0,
0.00165745,
0.00203044
],
[
0,
-0.00197272,
... | [
[
-0.00001528671663413153,
0,
0
],
[
0,
0.00004665245331234333,
-0.000008664697025143359
],
[
0,
-0.000008664697025143359,
-0.000033094197800442656
]
] | false | null | null | null | null | null | 0.003008 | 0.002218 | null | CO_1009008674932021885904137 | 10090086749320218859041375260918993696193260802713567150217806709347731269686374152617346134915017527373951043944128241301957849464713492789524385928091497 | 2014011188464409650367962226004618517708603935964474480906958360223125623275838412899357280799783260223246713415310732333498297487145945794856818082443584 | [
[
5.21652988,
0,
0
],
[
2.60826494,
5.66808449,
-1.03160679
],
[
2.60826494,
-1.04513972,
9.76321013
]
] | [
[
5.216532462182291,
1.0147642181535124,
3.17303149512368
],
[
7.824794820000001,
0.6177269430048954,
8.858234961317217
],
[
5.21652729781771,
3.608180551846488,
5.558571844876319
],
[
2.60826494,
4.005217826995104,
-0.12663162131721772
],
[
2.6082... | [
true,
true,
true
] | In2Mg4Pr4 | InMg2Pr2 | A2B2C | [
"In",
"Mg",
"Pr"
] | [
0.2,
0.4,
0.4
] | [
59,
59,
59,
59,
12,
12,
12,
12,
49,
49
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003403630_0_0__id_146092",
"alexandria_3d__file_alex_go_aac_027__id_agm003403630__trajectory_0__frame_7",
"alexandria_3d__file_alex_go_aac_027__id_agm003403630__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aac_027__id_agm003403630__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002774417440499897070428 | 10027744174404998970704285733788723157801543754794260454887377151550553408438455724830855817730209873647822733348332634922086744303267862680223378514606632 | 2025-04-16T18:59:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.74553 | [
[
0.00017856,
-0.00010312,
0
],
[
-0.00017856,
0.00010312,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00177202,
-0.00102334,
0
],
[
-0.00177202,
0.00102334,
0
]
] | [
[
-0.00007363938436518222,
0.000027047885630962267,
0
],
[
0.000027047885630962267,
-0.000042423144313553576,
0
],
[
0,
0,
0.00014723401710993185
]
] | false | null | null | null | null | null | 0.002046 | 0.000751 | null | CO_5289229133170310603039800 | 5289229133170310603039800647329207924940163254464159176421317148994927510851927105851936115970267041854372733342340393944809431357835111210354312194769 | 7445316595402524953718489072651969037486407037537402124320478074856900810197764701120409575948692811172128062911155622258825583938724242703622970639643496 | [
[
5.16669123,
0.0007192,
0
],
[
-2.5817327,
4.47541706,
0
],
[
0,
0,
6.39733662
]
] | [
[
1.292276179833705,
3.730421449533089,
4.798002465
],
[
1.292682350166295,
0.7457148104669101,
1.599334155
],
[
-1.29086635,
2.23770853,
0
],
[
-1.29086635,
2.23770853,
3.19866831
],
[
1.2906436623460724,
0.7468921482208547,
4.798002465
... | [
true,
true,
true
] | Hg2Ho2In2 | HgHoIn | ABC | [
"Hg",
"Ho",
"In"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
67,
67,
49,
49,
80,
80
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005599467_0_0__id_228728"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002770060230230566851660 | 10027700602302305668516606336753973197687874229252331723213918748174084316667466053000809541677519105990599537981068790712745830574144529913504743736775457 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.195281 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.69198537,
0.22735335,
0.63083845
],
[
-0.22599871,
-0.69... | [
[
0.004877838278589866,
-0.007921092993270071,
0.0015109686682303633
],
[
-0.007921092993270071,
0.004865750666182733,
0.001512718852925107
],
[
0.0015109686682303633,
0.001512718852925107,
-0.003165674910090412
]
] | false | null | null | null | null | null | 0.963582 | 0.260193 | null | CO_1221691142269079536946008 | 12216911422690795369460087458013850597793833780669227691825915546157076348535223284551233698162435468653373953580684640551495969982878034570661917349772053 | 11055286302492617917671342626395545676356626769035338715741146888394778463403330964969242120225274728802123629974941172677194816572940173219769566906458801 | [
[
8.1271834,
-0.48101654,
0.04360169
],
[
-0.48672628,
8.1266122,
0.04376546
],
[
-3.683909,
-3.68625924,
5.3559461
]
] | [
[
4.063602644688902,
-0.2404859474720752,
0.021819658611989198
],
[
2.221635225143914,
-2.0836268598863423,
2.699759642019983
],
[
-1.841954674556862,
-1.8431068823117043,
2.6779736650510313
],
[
0.136329537553749,
0.1365071424919937,
5.399627878406923
]... | [
true,
true,
true
] | Cu2Mn2Na4Se8 | CuMnNa2Se4 | A4B2CD | [
"Cu",
"Mn",
"Na",
"Se"
] | [
0.125,
0.125,
0.25,
0.5
] | [
11,
11,
11,
11,
25,
25,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004869409_2_21__id_11985"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002737232567326702221442 | 10027372325673267022214427576970885250705985571517515124358086224013604510321822073670323121960061248584848677420832517089156626393082149445519980995657800 | 2025-04-16T20:11:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.462194 | [
[
0,
-0.00320763,
-0.00225344
],
[
0,
0.00320763,
0.00225344
],
[
3e-8,
-0.00351738,
0.00276164
],
[
-3e-8,
0.00351738,
-0.00276164
],
[
-1e-8,
0.00132065,
-0.00181809
],
[
1e-8,
-0.00132065,
0.00181809
]
] | [
[
0.00014408717928035317,
-4.681131844412444e-10,
-5.30528275700077e-10
],
[
-4.681131844412444e-10,
0.0001536907896440577,
-0.00010151382368742152
],
[
-5.30528275700077e-10,
-0.00010151382368742152,
-0.000060977228559993735
]
] | false | null | null | null | null | null | 0.004472 | 0.003546 | null | CO_3594443024955206089959299 | 3594443024955206089959299514024609874250164960787425342975635647213974127242284015211398841860310632845891462497633712352475857061673854728819515623308794 | 10361123285855023829078501500342354637851911699631329229347271050101302428562702172074958654742704296789558024758921304856908588018193347256435589859066558 | [
[
3.25907883,
0.00001266,
-0.00001459
],
[
-0.00001189,
5.19169583,
1.73916267
],
[
0.00003334,
1.84682409,
9.09087387
]
] | [
[
0.008531175722659401,
2.372767090403093,
4.713659657071891
],
[
1.6380671817598607,
1.172962623431697,
2.9233347041914386
],
[
1.638059381094883,
3.7545663404058005,
3.3623223392259667
],
[
0.008527086399527,
4.982854011733159,
6.013832952874693
],
[... | [
true,
true,
true
] | Cl2Se2W2 | ClSeW | ABC | [
"Cl",
"Se",
"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
74,
74,
34,
34,
17,
17
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005670300_0_0__id_226181",
"alexandria_3d__file_alex_go_aad_019__id_agm005670300__trajectory_2__frame_45"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002706828421270255005018 | 10027068284212702550050180333274268019956625977233763928399768084755478434633980842683047982821290955000418615957951132046993658924702355876023530629936011 | 2025-04-16T16:28:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.456632 | [
[
0.12616773,
-0.20676432,
-0.15747549
],
[
-0.12567405,
0.182847,
0.18504424
],
[
-0.12616773,
0.20676432,
0.15747549
],
[
0.12567405,
-0.182847,
-0.18504424
],
[
-0.00197386,
0.09562885,
-0.11022842
],
[
0.00197386,
-0.0956288... | [
[
-0.00024087615871419915,
-0.0006298558391746569,
-0.0005855115521106474
],
[
-0.0006298558391746569,
0.0012461945731070802,
0.003194772594699442
],
[
-0.0005855115521106474,
0.003194772594699442,
0.0003588056101536144
]
] | false | null | null | null | null | null | 0.288909 | 0.242997 | null | CO_1181129374134271282771970 | 11811293741342712827719701577381184627705932985698313017259941703410486493827727736880452377156063008611323282022115414470883545963333207331390906851406486 | 6798252827159233338469704016869769019314967367835961829280501131645006713086783296173226296289995196790924190912780658809947873241067388550502611629050754 | [
[
5.78969082,
0.06691769,
-0.0456682
],
[
-0.12716069,
6.77602665,
-1.82679446
],
[
0.03031024,
-0.85305584,
6.96701308
]
] | [
[
4.2464690798802245,
3.5282730400513245,
5.160724896571958
],
[
4.385676094005701,
0.34140567007951345,
2.393458711578806
],
[
1.4463712901197752,
2.4616154599486766,
-0.06617447657195774
],
[
1.3071642759942994,
5.6484828299204874,
2.7010917084211945
]... | [
true,
true,
true
] | Er2Nd4Tm2 | ErNd2Tm | A2BC | [
"Er",
"Nd",
"Tm"
] | [
0.25,
0.5,
0.25
] | [
60,
60,
60,
60,
68,
68,
69,
69
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005590231_2_248__id_226869"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002721657052958262152170 | 10027216570529582621521708611866739627640688576202569579919058293899960821972108516417329638669119689693934146855536450152585168524718291895646448996256538 | 2025-04-16T16:29:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.495648 | [
[
0.00309872,
0.0005546,
-0.00278647
],
[
0.002642,
-0.00041824,
-0.00176825
],
[
-0.00380759,
-0.00160338,
0.0022222
],
[
-0.00193314,
0.00146702,
0.00233252
]
] | [
[
0.000030925972428220324,
-0.00002126557369373393,
-0.000010335155803067378
],
[
-0.00002126557369373393,
0.000016219310444702753,
0.000016337502782265043
],
[
-0.000010335155803067378,
0.000016337502782265043,
-0.00006161467388702018
]
] | false | null | null | null | null | null | 0.004691 | 0.003867 | null | CO_9147172304715877338615998 | 9147172304715877338615998352441632970299049502988904729551230642758894407529456996325794521849867664339876412085531097436586772635257661235641230861537784 | 9555772581514858304493788403441870436423246645955810716841956475096882938454922700167335666086722786091872673496078928013565535421548554816740298044581887 | [
[
4.33016833,
-0.02437362,
-0.02323249
],
[
-2.17449612,
3.77272674,
0.02000899
],
[
-2.14085241,
-1.26416872,
5.90436652
]
] | [
[
-2.060395142601883,
2.2645174622246254,
2.8176797080973244
],
[
0.07130331034491455,
3.508714246685428,
0.1902856582899167
],
[
0.10819425825979856,
0.9878305731389725,
4.885204796885588
],
[
0.08839923626303106,
1.005867105618707,
0.43127908516218166
... | [
true,
true,
true
] | BeGaInSr | BeGaInSr | ABCD | [
"Be",
"Ga",
"In",
"Sr"
] | [
0.25,
0.25,
0.25,
0.25
] | [
38,
4,
31,
49
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm002037049_0_0__id_491942"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002710408957744757554003 | 10027104089577447575540032158267104858387190623879253182539785970039606423136302491280820695525106846896760053595502050349112477886694122147297924086542854 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -130.716783 | [
[
0,
0.0383205,
0.02037779
],
[
0,
0.00355181,
-0.05025765
],
[
0,
-0.00367197,
-0.02868829
],
[
0,
-0.02261312,
0.15433928
],
[
0,
0.01633281,
0.01791661
],
[
0,
0.00256438,
-0.0175847
],
[
0,
-0.15327408,
0... | [
[
0.003990637946525203,
0,
0
],
[
0,
0.003761713772224831,
-0.0016453771424299638
],
[
0,
-0.0016453771424299638,
0.001274266796491255
]
] | false | null | null | null | null | null | 0.321377 | 0.105649 | null | CO_1256400829330642007588653 | 1256400829330642007588653125235712795907457591622853122898664342793505864255476259827892483776052087752747692330287143584014572002273653230198238805293529 | 3905986696880293472418065169129136681807564493041183204186604514740151488356405700709692105861270574516009064973410768577854651811359736901269908965315642 | [
[
3.97457,
0,
0
],
[
0,
5.624422,
0
],
[
0,
0.022252,
10.848793
]
] | [
[
1.987285,
4.452832676708001,
9.339877776802
],
[
1.987285,
4.01298701427,
4.02609557023
],
[
1.987285,
1.639595128974,
6.862306373013
],
[
1.987285,
1.1265157388359999,
1.45894568264
],
[
0,
1.33029500899,
4.097296198689
],
[
0,
... | [
true,
true,
true
] | LaMn4O10Sr3 | LaMn4O10Sr3 | A10B4C3D | [
"La",
"Mn",
"O",
"Sr"
] | [
0.05555555555555555,
0.2222222222222222,
0.5555555555555556,
0.16666666666666666
] | [
38,
38,
38,
57,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm003222402_2_30__id_386563",
"alexandria_3d__file_alex_go_aaf_006__id_agm003222402__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002777608434282287791362 | 10027776084342822877913629601535564799586574243439008660450041536970864012558056872208123050461571490685443721281596093095407474509819259400643514306225649 | 2025-04-16T20:48:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -99.633553 | [
[
0,
0,
0
],
[
0,
0,
0.00185513
],
[
0,
0,
-0.00185513
],
[
0,
0,
0
],
[
0,
0.00332494,
0.00059792
],
[
0.00287948,
-0.00166247,
0.00059792
],
[
-0.00287948,
-0.00166247,
0.00059792
],
[
0.00287948,
... | [
[
-0.00002203427483692315,
0,
0
],
[
0,
-0.00002203427483692315,
0
],
[
0,
0,
-0.00003373392127830006
]
] | false | null | null | null | null | null | 0.004304 | 0.002716 | null | CO_7078193631426349404043850 | 7078193631426349404043850181841808596852666087669749484290567672540247375357581720456250492412615822564459749352927628162069072061386324620672355205766580 | 5488169423693981464164301524099883925233848286658275937020387360509220469373885292114264472308706175976687998052998453456082810562470524032844223390223882 | [
[
5.92653833,
0,
0
],
[
-2.96326916,
5.13253275,
0
],
[
0,
0,
7.51407054
]
] | [
[
0,
0,
3.75703527
],
[
-2.629935846876208e-8,
3.421688517108443,
5.5348896070410145
],
[
2.9632691962993585,
1.7108442328915574,
1.9791809329589856
],
[
0,
0,
0
],
[
-2.8071292845766038e-8,
1.6027861466874676,
6.360982915454755
],
[
... | [
true,
true,
true
] | CrO8Pu2Rb | CrO8Pu2Rb | A8B2CD | [
"Cr",
"O",
"Pu",
"Rb"
] | [
0.08333333333333333,
0.6666666666666666,
0.16666666666666666,
0.08333333333333333
] | [
37,
94,
94,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004896155_0_0__id_43350"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002741388724885833404629 | 10027413887248858334046294940795884186716544509213721931227263578948376309693507745750353019427071849485922893338159512575713572206239106204370718803812109 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.710677 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.11085620803860878,
0,
0
],
[
0,
0.11085620803860878,
0
],
[
0,
0,
0.11085620803860878
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1235572909786709026655453 | 12355729097867090266554538827042167531589017010938983008269363042974016623852974167447800223316805694725748698299759833230733949834547876100329032132511747 | 3622964515204191727055918464051390181114516471658064086559014080625170929447573900628532519011635244046416684124558236322977780444132390084195310661592184 | [
[
4.51838193,
0,
0
],
[
2.25919096,
3.91303353,
0
],
[
2.25919096,
1.30434451,
3.68924339
]
] | [
[
6.777572887500001,
3.91303353,
2.7669325425
],
[
2.2591909625,
1.30434451,
0.9223108475
],
[
4.518381925,
2.60868902,
1.844621695
],
[
0,
0,
0
]
] | [
true,
true,
true
] | FeIrOsTa | FeIrOsTa | ABCD | [
"Fe",
"Ir",
"Os",
"Ta"
] | [
0.25,
0.25,
0.25,
0.25
] | [
77,
76,
26,
73
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm001919963_2_2__id_345195",
"alexandria_3d__file_alex_go_aae_023__id_agm001919963__trajectory_0__frame_1"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002737979062175806813714 | 10027379790621758068137143802980715270267411889758868566510073720775957224518269484075665590614246178983530384122704565866623055315582474933340150619127473 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.692159 | [
[
0.0033622,
0,
0
],
[
-0.00246921,
0,
0
],
[
-0.00089299,
0,
0
]
] | [
[
0.012120159474243155,
0,
0
],
[
0,
0.02088394081876744,
0
],
[
0,
0,
0.02088394081876744
]
] | false | null | null | null | null | null | 0.003362 | 0.002241 | null | CO_4503850084542801687844395 | 4503850084542801687844395858482137156412880188281889137743049670035625340122638717906541599166195015825861884860301852989182495510306098511619830779035378 | 4500363896836306403056636830984520054850443956064865790948429621587487088661034382082270152936811189657116368688182168248211432090326337119028681011728524 | [
[
2.96083595,
0,
0
],
[
0,
5.18368559,
0
],
[
0,
-2.59184279,
4.4892034
]
] | [
[
1.9731119137395767,
-2.258509481796846e-8,
2.992802281630678
],
[
0.49459556523682396,
2.5918428225850945,
1.496401118369322
],
[
0.4931284414152395,
0,
0
]
] | [
true,
true,
true
] | AgHgNp | AgHgNp | ABC | [
"Ag",
"Hg",
"Np"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
93,
80,
47
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001414132_2_6__id_369295",
"alexandria_3d__file_alex_go_aae_041__id_agm001414132__trajectory_0__frame_1"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002748894674007129861500 | 10027488946740071298615006268532565034024201050681120323662240787885371973413713100494226881237704730851960137138338292802648160847002146630657140162688032 | 2025-04-16T19:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.852426 | [
[
-0.02516257,
0.00955102,
0.0302166
],
[
0.04204002,
-0.00566894,
-0.01333574
],
[
0.02516257,
0.00955102,
0.0302166
],
[
-0.04204002,
-0.00566894,
-0.01333574
],
[
0.00939253,
0.00320368,
-0.00622228
],
[
-0.00939253,
0.003203... | [
[
-0.001360567356744693,
0,
0
],
[
0,
-0.0009145771202605231,
0.0010188098576703437
],
[
0,
0.0010188098576703437,
-0.00022431144939597913
]
] | false | null | null | null | null | null | 0.044467 | 0.02819 | null | CO_2069703726599245777554782 | 2069703726599245777554782909403463492709092121545524707644697264470463512604012956201687860081328852116072210147325392626516136496674289155463208076641846 | 10169782882904613381662353714005910815142338699731123663982702361717009535169637308159308077883610767991076110502375261934192320600702247728997313926074221 | [
[
2.76307128,
4.68771143,
0
],
[
-2.76307128,
4.68771143,
0
],
[
0,
3.21961094,
4.89571698
]
] | [
[
-1.27874386224144,
5.617906587925841,
2.7971140436362205
],
[
-1.44383737122144,
8.71584731629326,
4.554206450626141
],
[
1.27874386224144,
4.008101117925841,
0.34925555363622
],
[
1.44383737122144,
7.106041846293261,
2.10634796062614
],
[
0.2580... | [
true,
true,
true
] | Hf4N4O2 | Hf2N2O | A2B2C | [
"Hf",
"N",
"O"
] | [
0.4,
0.4,
0.2
] | [
72,
72,
72,
72,
7,
7,
7,
7,
8,
8
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005246776_2_17__id_483147"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002700334382360656998425 | 10027003343823606569984256934632939774886649032578598174812544854225616440700090702571842367362764680403647385791061776884670952075744706107124672871739913 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.996151 | [
[
0.05718297,
-0.06510994,
-0.29470393
],
[
-0.05718297,
0.06510994,
0.29470393
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.28487885,
-0.16532578,
0.02498234
],
[
0.12891052,
0.04789963,
0.41638741
],
[
-0.3108865,
-0.0202... | [
[
-0.006399713687546027,
-0.0032453299264869665,
-0.0002608398784344563
],
[
-0.0032453299264869665,
-0.006224685088102366,
0.0041284219099997
],
[
-0.0002608398784344563,
0.0041284219099997,
-0.009436621695584787
]
] | false | null | null | null | null | null | 0.43851 | 0.281738 | null | CO_6890479407169771459945906 | 6890479407169771459945906832609120016141182417476683925969022490539313700366361867847526203737620331689627186775411526419262934460649621504485373084658638 | 6658115910462456459253784511860770732139678612350668419472639358517444865467047424659597342953608631611035974799088938718370166422068581128944154582255775 | [
[
5.14851594,
0.32103154,
-0.37885008
],
[
-0.29201167,
4.30329489,
0.05525824
],
[
-1.93377779,
-1.76808267,
5.99249487
]
] | [
[
0.060789624788313845,
2.3054695887551153,
2.5104382880748797
],
[
2.8619368552116855,
0.5507741712448844,
3.158464741925121
],
[
2.57425797,
0.16051577,
-0.18942504
],
[
0,
0,
0
],
[
3.9298147822763925,
3.4926979667275617,
0.3088437023820... | [
true,
true,
true
] | H8K2MnTa | H8K2MnTa | A8B2CD | [
"H",
"K",
"Mn",
"Ta"
] | [
0.6666666666666666,
0.16666666666666666,
0.08333333333333333,
0.08333333333333333
] | [
19,
19,
73,
25,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007265954_0_71__id_544849"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002758815168102640930231 | 10027588151681026409302313835914530574847864145268195379764631978110293820717034509285288003247675649780776314939022786290616060276768854947286866403310471 | 2025-04-16T20:11:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.439077 | [
[
0.01434634,
0.00876818,
0
],
[
0.0046473,
0.00284033,
0
],
[
-0.0005595,
-0.00034196,
0
],
[
-0.01843413,
-0.01126656,
0
]
] | [
[
0.00012756560503170215,
-0.0014940520095747987,
0.001427810355176542
],
[
-0.0014940520095747987,
0.0016589781085888133,
-0.0023361547730805583
],
[
0.001427810355176542,
-0.0023361547730805583,
-0.0007407339207130691
]
] | false | null | null | null | null | null | 0.021604 | 0.01113 | null | CO_1772680682618884364146021 | 1772680682618884364146021259886638312367881910182057030258560294670091909577674127338777526594009620772890070183299318052855693846690500464334635664570882 | 1178639847416834742141959435923308593999263409568108838070175467398836044657352797565588214860259722889535355522016782504924221162828040300508508079099188 | [
[
5.272649,
0,
0
],
[
2.40480996,
4.69230397,
0
],
[
-3.09648962,
-3.56059559,
2.35260251
]
] | [
[
7.460604141326476,
4.55976679436977,
0
],
[
3.2275602493667845,
-0.472691570758512,
1.176301255
],
[
3.9798552254346973,
2.432405118884865,
0
],
[
1.4291381638720435,
1.6506839925038772,
1.176301255
]
] | [
true,
true,
true
] | Li2TaW | Li2TaW | A2BC | [
"Li",
"Ta",
"W"
] | [
0.5,
0.25,
0.25
] | [
3,
3,
73,
74
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003866991_2_12__id_424455",
"alexandria_3d__file_alex_go_aag_030__id_agm003866991__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002716848754244021123099 | 10027168487542440211230999956770109517438857460570974820332586298342320855150678405255828502683287223852329207230261830392505433782081925405928528606018516 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.451943 | [
[
0,
0.00076443,
0
],
[
0,
-0.00173059,
-0.00046342
],
[
0,
0.00419744,
0.00054253
],
[
0,
-0.0026252,
0.0000264
],
[
0,
-0.00173059,
0.00046342
],
[
0,
0.00419744,
-0.00054253
],
[
0,
-0.0026252,
-0.0000264
... | [
[
-0.00013476817549127977,
0,
0
],
[
0,
0.00007302915201794461,
0
],
[
0,
0,
0.0001528908778344845
]
] | false | null | null | null | null | null | 0.004232 | 0.002798 | null | CO_4186935054363799379920646 | 4186935054363799379920646035583144310897836757915738181307470226083283640987975843747654098191197704161046667763608507102010396725402312685888995600692422 | 1243022939605342779158094148233235391880357125333832506675829542420313570926902827715918134056196760876664551362859325661106655607445398868197104660276408 | [
[
-1.87307372,
2.16883606,
7.59804385
],
[
1.87307372,
-2.16883606,
7.59804385
],
[
1.87307372,
2.16883606,
-7.59804385
]
] | [
[
0,
4.301420545777754,
0
],
[
1.8730737199999998,
0.21692507414546713,
1.519163220708636
],
[
1.87307370603379e-8,
0.011662286950192658,
4.323442026724979
],
[
1.8730737012692629,
-0.132609945685922,
6.2445590906385915
],
[
-2.220446049250313e-16,... | [
true,
true,
true
] | H7Au2Ru2Th | Au2H7Ru2Th | A7B2C2D | [
"Au",
"H",
"Ru",
"Th"
] | [
0.16666666666666666,
0.5833333333333334,
0.16666666666666666,
0.08333333333333333
] | [
90,
1,
1,
1,
1,
1,
1,
1,
44,
44,
79,
79
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm006467288_0_0__id_516224"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002733355269866115004646 | 10027333552698661150046466992194912473477858207136567374123261318253003558500007480820404557886197731588572175050604667712748633220820135775925625647463338 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.456395 | [
[
0,
0,
-0.03506403
],
[
0,
0,
0.7171264
],
[
0,
0,
-0.68206237
]
] | [
[
-0.013319113163282029,
0,
0
],
[
0,
-0.013319113163282029,
0
],
[
0,
0,
-0.04589653117225164
]
] | false | null | null | null | null | null | 0.717126 | 0.478084 | null | CO_1163820247365839478022110 | 11638202473658394780221109861555438975821813716550495700405993953319871209270794937601271925374528353397047834539757792597613163065673555070546115372441284 | 2678570277914102224805989765857439826310594934764414140749180155333455289201750646683221131993692563068065925770090547304514682200762833073394206089938433 | [
[
3.43863034,
0,
0
],
[
0,
3.43863034,
0
],
[
-1.71931517,
-1.71931517,
4.29040598
]
] | [
[
1.71931517,
1.71931517,
3.8455785757722314
],
[
0,
0,
2.4482732354455785
],
[
1.7193151699999998,
1.7193151699999998,
0.9998297739702301
]
] | [
true,
true,
true
] | GaOsZr | GaOsZr | ABC | [
"Ga",
"Os",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
76,
31,
40
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001848535_2_20__id_318456"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002765770274118640601496 | 10027657702741186406014963392178311462358176160340476998079309119848826086864744246107830094535201677647629655528825382681400164402905180399754263722802504 | 2025-04-16T18:54:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -146.319935 | [
[
-0.26321608,
-0.13779236,
0.28655288
],
[
0.25764853,
-0.53676567,
0.26158361
],
[
-0.26321608,
-0.13779236,
-0.28655288
],
[
0.25764853,
-0.53676567,
-0.26158361
],
[
-0.25764853,
0.53676567,
0.26158361
],
[
0.26321608,
0.137... | [
[
-0.0010154131004531009,
0.0003552947675118141,
0
],
[
0.0003552947675118141,
0.0024226300831065033,
0
],
[
0,
0,
0.0012292747219195973
]
] | false | null | null | null | null | null | 0.650328 | 0.35433 | null | CO_5541121274177456588366805 | 5541121274177456588366805456322380510996564661621621760979501578742618757046217892133263042470658074158008773335827330985624571034242884357131711954573169 | 12995984848400059869879255430284201185196112526842780873934982227205538914794650165447574029378916932434090723016412506192801675246893282170462944861775355 | [
[
6.155262,
0.054852,
0
],
[
-2.105693,
5.788993,
0
],
[
0,
0,
7.111051
]
] | [
[
5.612737839976999,
1.4803925641189999,
4.4736546277630005
],
[
2.5662426323569996,
1.4410477364989998,
6.253792468796999
],
[
2.535106839977,
1.452966564119,
2.637396372237
],
[
-0.5113883676429999,
1.4136217364989998,
0.8572585312029999
],
[
4.5... | [
true,
true,
true
] | N8Pu2Sm6 | N4PuSm3 | A4B3C | [
"N",
"Pu",
"Sm"
] | [
0.5,
0.125,
0.375
] | [
7,
7,
7,
7,
7,
7,
7,
7,
62,
62,
62,
62,
62,
62,
94,
94
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006028326_2_18__id_191988"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002745649174037419484030 | 10027456491740374194840308098225088493672282294783503499808927242420803136688644285994103131758230009272224292559882936964672002900088242416177831466576648 | 2025-04-16T18:45:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.600332 | [
[
0,
0,
0
],
[
-0.00350838,
0.00350838,
0.00350838
],
[
0.00350838,
0.00350838,
-0.00350838
],
[
0.00350838,
-0.00350838,
0.00350838
],
[
-0.00350838,
-0.00350838,
-0.00350838
],
[
0,
0,
0
]
] | [
[
0.001945425603853625,
0,
0
],
[
0,
0.001945425603853625,
0
],
[
0,
0,
0.001945425603853625
]
] | false | null | null | null | null | null | 0.006077 | 0.004051 | null | CO_2206695097792203811166199 | 220669509779220381116619977993126127743748403187828209112609176293995742071542754897623253233153366050685379818082044661064725194579010716388035165203239 | 515817624906424981442565825111673103407545141278489351208051167877587186666544965007417757513981350405231995787957565661572245512783963337597696608156269 | [
[
0,
3.92887761,
3.92887761
],
[
3.92887761,
0,
3.92887761
],
[
3.92887761,
3.92887761,
0
]
] | [
[
0,
0,
0
],
[
2.949160588227361,
4.908594592483862,
4.908594592483862
],
[
4.908594592483862,
4.908594592483862,
2.949160588227361
],
[
4.908594592483862,
2.949160588227361,
4.908594592483862
],
[
2.949160588227361,
2.949160588227361,
2.94... | [
true,
true,
true
] | Au4ClZr | Au4ClZr | A4BC | [
"Au",
"Cl",
"Zr"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
40,
79,
79,
79,
79,
17
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005471796_2_2__id_445143"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002799995976312278570457 | 10027999959763122785704576457216864536292096130228926482179986744587155241682085367168514954912653430733310224287980233782064989786057317927920246125882698 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.880065 | [
[
-0.09183236,
-0.11946599,
0.25755143
],
[
0.09183236,
0.11946599,
-0.25755143
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.19634645,
0.68250891,
-0.19281694
],
[
-0.59902731,
-0.61359325,
0.10095289
],
[
-0.02352353,
-0.4... | [
[
-0.004016313886035204,
0.029724793350947895,
-0.021757988827469973
],
[
0.029724793350947895,
-0.021132690816006196,
0.0023387606998840067
],
[
-0.021757988827469973,
0.0023387606998840067,
0.019801266700645644
]
] | false | null | null | null | null | null | 0.863436 | 0.55057 | null | CO_1116611589067081513370704 | 1116611589067081513370704689974913078250568097081953804803555762184135943664660882540570812620345872324747842618168460663221832661407351128159056307175930 | 3219040007769583430165920671240149653940021818639023803635984103001250189961599881696950587090279904779770131908920515886815112547859754030238738510310185 | [
[
6.21185299,
0.0321751,
0.83745768
],
[
-0.0095955,
6.02473577,
-1.0595842
],
[
3.74029866,
2.42723102,
4.55270953
]
] | [
[
3.3293370767690997,
6.007943473821876,
1.3479637409447052
],
[
6.6132190732309,
2.476198416178124,
2.982619269055294
],
[
3.101128745,
3.028455435,
-0.11106326
],
[
0,
0,
0
],
[
1.396770137870275,
4.284702017862762,
-0.6284340441231514
... | [
true,
true,
true
] | AlGaNi6Y2 | AlGaNi6Y2 | A6B2CD | [
"Al",
"Ga",
"Ni",
"Y"
] | [
0.1,
0.1,
0.6,
0.2
] | [
39,
39,
13,
31,
28,
28,
28,
28,
28,
28
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004941960_2_44__id_38472",
"alexandria_3d__file_alex_go_aab_023__id_agm004941960__trajectory_0__frame_111"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002703439367555093966490 | 10027034393675550939664902815355918489686532658403710949297404677629878021389010768624812417059640412707646231584962347778241966585468164608429895462170715 | 2025-04-16T16:49:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.6502 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.000058917486857888374,
0,
0
],
[
0,
-0.000058917486857888374,
0
],
[
0,
0,
-0.000058917486857888374
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1078504199229105223985892 | 10785041992291052239858923246651594370114055189692208483542987242846942324851571249666265219959229949536882266310495091769625601684478097485196607673725703 | 13046095089439792024577329333021610328690133341469719801071577246417614365970027330485187965966494366113612768659102263886666090370714700813930102659869113 | [
[
4.81458627,
0,
0
],
[
0,
4.81458627,
0
],
[
0,
0,
4.81458627
]
] | [
[
0,
0,
0
],
[
2.407293135,
0,
2.407293135
],
[
0,
2.407293135,
2.407293135
],
[
2.407293135,
2.407293135,
0
],
[
2.407293135,
2.407293135,
2.407293135
]
] | [
true,
true,
true
] | Nb4Pd | Nb4Pd | A4B | [
"Nb",
"Pd"
] | [
0.8,
0.2
] | [
41,
41,
41,
41,
46
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm006185918_0_0__id_552081",
"alexandria_3d__file_alex_go_aao_010__id_agm006185918__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002775455815651736958171 | 10027754558156517369581714048733540039443358999898064972406775736542079145119038058696742705084707405090356460698881373029120282566926254441062108991887515 | 2025-04-16T17:03:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.298491 | [
[
0,
0,
0
],
[
0.02195543,
0.06652602,
0.2760578
],
[
0.13222662,
-0.0610519,
0.28550031
],
[
-0.02195543,
-0.06652602,
-0.2760578
],
[
-0.13222662,
0.0610519,
-0.28550031
],
[
-0.27306511,
1.00139538,
-0.00481284
],
[
... | [
[
0.02139551275119942,
0.00431214260981432,
0.01618479748010064
],
[
0.00431214260981432,
0.026777833556563654,
0.01256784467679083
],
[
0.01618479748010064,
0.01256784467679083,
0.009880061713855212
]
] | false | null | null | null | null | null | 1.91396 | 0.713603 | null | CO_3509084433378393027936292 | 350908443337839302793629229965326718455384075458082686943335976721778195084890850289346122032239860200010002648252803508751874634193708000166661933802776 | 5971653572462947944372887818155079812783601513823786809179374457165293243813246101637180534006986964789304296092882286016080295454708174647187417522198553 | [
[
4.98075399,
-0.14688849,
-0.09863065
],
[
-2.06803741,
4.99900271,
0.26426881
],
[
-0.76518471,
-0.12679771,
6.53802375
]
] | [
[
-1.4166110600000001,
2.4361025,
3.40114628
],
[
-0.21817318777533676,
3.2652433819228035,
1.4286213183335783
],
[
2.7606309410627183,
0.5871277730821675,
1.7197161731950519
],
[
2.3657050577753367,
1.4600731280771964,
5.275040591666421
],
[
-0.61... | [
true,
true,
true
] | H8PbPd2Th | H8PbPd2Th | A8B2CD | [
"H",
"Pb",
"Pd",
"Th"
] | [
0.6666666666666666,
0.08333333333333333,
0.16666666666666666,
0.08333333333333333
] | [
90,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
82
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007454583_2_73__id_534725",
"alexandria_3d__file_alex_go_aao_003__id_agm007454583__trajectory_0__frame_3"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002757374047502034020149 | 10027573740475020340201498723339409338542754444378438705724343648291719180566696986747770436768009136765412850526564337533687411704141706879028301776909213 | 2025-04-16T17:32:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.408178 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00048573,
0.00028044
],
[
0,
-0.00048573,
-0.00028044
],
[
0,
0,
-0.00056087
],
[
0,
-0.00048573,
0.00028044
],
[
0,
0.00048573,
-0.00028044
],
... | [
[
-0.00007220305083607922,
6.241509125883259e-12,
6.241509125883259e-12
],
[
6.241509125883259e-12,
0.00006136482003520196,
6.241509125883259e-12
],
[
6.241509125883259e-12,
6.241509125883259e-12,
0.00006136485748425671
]
] | false | null | null | null | null | null | 0.000561 | 0.000374 | null | CO_5829164931019259151545172 | 5829164931019259151545172526651057269713224738623083956435791820977627744238984924080178208665312146865811478118347942187572723354171060226103190732640074 | 12036116458917705813051288637953658732157786893370384267227529029027775585030645188771945115912328942666653038224154984662963160113843041825472240767443628 | [
[
3.47135799,
0,
-1e-8
],
[
0,
6.85876787,
-3.95990376
],
[
0.00000103,
-0.00000689,
7.91982123
]
] | [
[
0.0000010299989700000002,
-0.00000688999311,
7.91981331017877
],
[
0.00000415802397,
2.28624907708197,
3.9599089400870904
],
[
3.471354861975,
4.57251190292492,
6.000916799031586e-7
],
[
1.7356793407268953,
2.3021992276087064,
1.3291707661091747
],
[... | [
true,
true,
true
] | Al6PmTm2 | Al6PmTm2 | A6B2C | [
"Al",
"Pm",
"Tm"
] | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
61,
69,
69,
13,
13,
13,
13,
13,
13
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005625363_0_0__id_221709"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002739819868407933297021 | 10027398198684079332970216922987090186655630788378068132396172315582119327832918802889982364029002244631757399532504715560200924031580500970535134973233201 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.108466 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0011596950023351634,
-0.001014697548880873,
2.746264015388634e-10
],
[
-0.001014697548880873,
0.00041939068469522885,
1.373132007694317e-10
],
[
2.746264015388634e-10,
1.373132007694317e-10,
0.0009155352980170014
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_3255996051428122751772443 | 3255996051428122751772443432331220575667314297475563558763012947329697708245015522097499405300129166072747394138661160146585589316794598527979720383414696 | 12458951840831694892069891768925009754233230895384055300375996605787660961511240568660582969070070037030302086510358663155975358330205121691040077082560992 | [
[
6.50998949,
0,
0
],
[
3.99779945,
5.13785584,
0
],
[
-5.25389361,
-2.5689275,
2.85957629
]
] | [
[
5.25389447,
2.56892792,
0
],
[
3.2549951749999995,
2.1000000005599873e-7,
1.429788145
],
[
0,
0,
0
],
[
1.9989001549999994,
2.56892813,
1.429788145
]
] | [
true,
true,
true
] | Cl2SbZn | Cl2SbZn | A2BC | [
"Cl",
"Sb",
"Zn"
] | [
0.5,
0.25,
0.25
] | [
51,
30,
17,
17
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003868993_2_8__id_425485",
"alexandria_3d__file_alex_go_aag_031__id_agm003868993__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002764861718283780017087 | 10027648617182837800170871657687175964264648146899815830473058873623597348807843377681705640427194606956832819303304921543924607872639457069632178552940441 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.277808 | [
[
-0.00193025,
0,
0.00104732
],
[
0.00193025,
0,
-0.00104732
],
[
-0.00136788,
0,
-0.00136893
],
[
0.00136788,
0,
0.00136893
],
[
0.00328969,
0,
-0.00089985
],
[
-0.00328969,
0,
0.00089985
],
[
0.01530335,
0.0101... | [
[
-0.02072260414299512,
0,
0.00009378763742350072
],
[
0,
-0.020964985079627498,
0
],
[
0.00009378763742350072,
0,
-0.021003467197765767
]
] | false | null | null | null | null | null | 0.024317 | 0.012305 | null | CO_7751180526259922021812125 | 7751180526259922021812125299854348779351746704845406425603661216205457879615959930766514167926941185765540996719427281807052884275167509363334991284824988 | 3438095260406312040847752626459011644637518067533888692719034771543251709802972109284838075473978073348355966433796377597838772942579006698307194673429309 | [
[
5.80024819,
0,
-0.05601899
],
[
0,
5.86526745,
0
],
[
-2.33885639,
0,
6.89717553
]
] | [
[
1.8908729143524972,
4.3989505875,
6.353320223619663
],
[
1.5705188856475025,
1.4663168625,
0.4878363163803366
],
[
3.573831605433127,
4.3989505875,
3.1609383844132766
],
[
-0.11243980543312748,
1.4663168625,
3.680218155586723
],
[
0.6674866359809... | [
true,
true,
true
] | Ba2Ge2O8Sr2 | BaGeO4Sr | A4BCD | [
"Ba",
"Ge",
"O",
"Sr"
] | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] | [
56,
56,
38,
38,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005048570_2_42__id_47070"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002756767120832182964462 | 10027567671208321829644629023556541424237249060369121039614965795120883136947508698453934136800982653179751522857312107981662057830873722889544304593868566 | 2025-04-16T17:38:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -102.084654 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.07423604,
0.56293589,
0.27889628
],
[
0,
0.56330392,
... | [
[
-0.006293417285645616,
0,
-6.241509125883259e-12
],
[
0,
0.006606027427060557,
0.007771422016370993
],
[
-6.241509125883259e-12,
0.007771422016370993,
0.01055081375582634
]
] | false | null | null | null | null | null | 0.661691 | 0.311662 | null | CO_6792647864835398143606629 | 679264786483539814360662998951109860435165059343781491811352222588887992790688037977795742445305840758306380761106989578271669151278386210029520702665815 | 12716768609396324540719974893527904102355565354318901454825197240679386625152395430638143210707619164937768435823804061672122421066775840949723862655792391 | [
[
6.87657777,
0,
0
],
[
0,
7.75444738,
0.60479043
],
[
-3.43828889,
-3.42242116,
4.86862549
]
] | [
[
3.438288885,
0,
0
],
[
1.71914444,
-1.71121058,
2.434312745
],
[
0,
0,
0
],
[
-1.719144445,
-1.71121058,
2.434312745
],
[
3.438288885,
3.87722369,
0.302395215
],
[
1.71914444,
2.16601311,
2.7367079600000004
],
[
-1... | [
true,
true,
true
] | Ho3MnO8Rb4 | Ho3MnO8Rb4 | A8B4C3D | [
"Ho",
"Mn",
"O",
"Rb"
] | [
0.1875,
0.0625,
0.5,
0.25
] | [
37,
37,
37,
37,
67,
67,
67,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004713109_2_17__id_79581",
"alexandria_3d__file_alex_go_aab_049__id_agm004713109__trajectory_0__frame_2"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002732407596547185201480 | 10027324075965471852014803388145867725811975417160899726167738809965652524830559805632177506944632434813899025752884116561193018104641343349451089643168046 | 2025-04-16T17:35:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.898996 | [
[
0.00011128,
-0.00049859,
0.00018597
],
[
-0.00021505,
-0.00049859,
0.00002683
],
[
0.00021505,
0.00049859,
-0.00002683
],
[
-0.00011128,
0.00049859,
-0.00018597
],
[
0.00337074,
0,
0.00164382
],
[
-0.00337074,
0,
-0.001643... | [
[
0.00008737584744564512,
0.0000859992451588768,
-0.00014402135008360247
],
[
0.0000859992451588768,
-0.0003173392267739675,
-0.0001763457669597771
],
[
-0.00014402135008360247,
-0.0001763457669597771,
0.00031246350964104645
]
] | false | null | null | null | null | null | 0.004206 | 0.002286 | null | CO_7378084069161816965929597 | 7378084069161816965929597421469412080651094844839584300422248285754441969463806023376819771504221726080563651505759804336736946054275221989033703356945712 | 12964817742399215001665038321763159094483373772027996930732144154767036468523438896775936096763263123361897050213662658752812277437594870240874418329186159 | [
[
5.7913519,
-0.00000112,
2.82428922
],
[
2.39408285,
6.0316415,
2.44068565
],
[
-0.25442528,
-0.54525697,
7.87158694
]
] | [
[
5.492473454315186,
5.060178891940402,
9.426313985173831
],
[
5.494823186424064,
2.316986419589862,
4.793050808587891
],
[
2.4361862835759367,
3.1693969904101382,
8.343511001412109
],
[
2.4385360156848153,
0.42620451805959886,
3.71024782482617
],
[
... | [
true,
true,
true
] | Ag4F14Rh2 | Ag2F7Rh | A7B2C | [
"Ag",
"F",
"Rh"
] | [
0.2,
0.7,
0.1
] | [
47,
47,
47,
47,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005845612_0_0__id_250500"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002710801958229228869646 | 10027108019582292288696468924785138622916034457704283494199416292821484481907969852256259170394335623253791023921847288815473963913624250126643089826140599 | 2025-04-16T16:51:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.959608 | [
[
0.09991529,
0.58994655,
-0.05653543
],
[
-0.11544242,
-0.4501503,
-0.10789657
],
[
-0.29023106,
-0.44156658,
0.21320329
],
[
0.19061209,
0.50147247,
-0.24545335
],
[
0.19084814,
-0.11665354,
-0.15269597
],
[
-0.07570205,
-0.08... | [
[
-0.01325071692120899,
-0.002788157196283063,
0.004429277975892931
],
[
-0.002788157196283063,
-0.001792685932819224,
0.0033429915687607573
],
[
0.004429277975892931,
0.0033429915687607573,
-0.005174858440925268
]
] | false | null | null | null | null | null | 0.601013 | 0.479281 | null | CO_1216655038506907002109535 | 12166550385069070021095359765892279842484717716791552139225062165121252042728912191679244759099244708653856281474809780350764081003810128687012459501936966 | 8682667900035618748198372464720053297787427848159287478303966024462788010914542998018801921046570284058435048573304512242516808492024571810796121584138205 | [
[
4.01626535,
-0.12171878,
-0.37930271
],
[
0.31389797,
9.47524736,
1.19617157
],
[
-1.25323592,
-1.9334167,
6.33440639
]
] | [
[
1.93215556529288,
0.570463703395329,
4.554325817039271
],
[
0.0713290406802584,
7.286532159914788,
4.650417217433958
],
[
-0.7575591074539362,
0.14675045305495346,
5.740171917978005
],
[
2.7970685345961743,
7.725269456813448,
3.4346255028528683
],
[
... | [
true,
true,
true
] | H2Hg2I2 | HHgI | ABC | [
"H",
"Hg",
"I"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
80,
80,
1,
1,
53,
53
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003600627_2_151__id_177867",
"alexandria_3d__file_alex_go_aac_047__id_agm003600627__trajectory_0__frame_98"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002731416681104114118710 | 10027314166811041141187109325391235167002541649039425943007932359261504814375581003905728333420774263690120145691651736429017050785016318196974195989820457 | 2025-04-16T15:43:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.522724 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.15357059
],
[
0,
0,
0.15357059
]
] | [
[
0.0017643173188911885,
0,
0
],
[
0,
0.0017643173188911885,
0
],
[
0,
0,
-0.008831961736487225
]
] | false | null | null | null | null | null | 0.153571 | 0.076785 | null | CO_1218911224215668901714911 | 12189112242156689017149110015304478202786956420472691261777205858720766902032816726084200250566381460869453635287426162316748356515640371556997814807324863 | 11144533510412973096151190787863532869775820383968159934912955342175815648863058158673383775129374917652126760146306122262327663351923127387873100708228529 | [
[
3.91320519,
0,
0
],
[
0,
3.91320519,
0
],
[
0,
0,
8.80319744
]
] | [
[
1.956602595,
1.956602595,
4.40159872
],
[
1.956602595,
1.956602595,
0
],
[
0,
0,
6.702013917815373
],
[
0,
0,
2.1011835221846273
]
] | [
true,
true,
true
] | EuPrTm2 | EuPrTm2 | A2BC | [
"Eu",
"Pr",
"Tm"
] | [
0.25,
0.25,
0.5
] | [
63,
59,
69,
69
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001161861_2_26__id_364808",
"alexandria_3d__file_alex_go_aae_038__id_agm001161861__trajectory_0__frame_8"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002756692186293283249949 | 10027566921862932832499491344677334234253598584811205195822816782345537233717140058501495993817171527166100588299250942396908638132950688191682031339128754 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.696306 | [
[
0.01290253,
0.28594238,
0.01946505
],
[
0.00688195,
0.27817798,
0.0007884
],
[
-0.01290253,
-0.28594238,
-0.01946505
],
[
-0.00688195,
-0.27817798,
-0.0007884
],
[
0.48591963,
0.58971315,
1.39097315
],
[
-0.54437184,
0.6015982... | [
[
-0.0016869445446348135,
-0.0005607770350258753,
0.0024808792666162465
],
[
-0.0005607770350258753,
0.008079658123794289,
-0.00004873314463982972
],
[
0.0024808792666162465,
-0.00004873314463982972,
-0.004957557005190823
]
] | false | null | null | null | null | null | 1.698656 | 0.717745 | null | CO_3775542506952502268822389 | 3775542506952502268822389776074262858212328135442309628261375149345141665757466110726940288478337467857141199339955375838154568626347507401546643060668506 | 1401004211923696166780042396785183949772085802986625945302077043623777090761819644140091322374114096221402623840320711571361009662114401208527716961197956 | [
[
6.61114264,
-0.0233573,
1.96659858
],
[
-3.34404679,
9.17539343,
-1.0005581
],
[
4.10703887,
-0.02022039,
9.92614623
]
] | [
[
5.10248828051315,
5.357353029896983,
5.250585938082747
],
[
3.520816625805295,
5.360016327648891,
1.6535188513415549
],
[
2.27164643948685,
3.7744627101030166,
5.641600771917254
],
[
3.853318094194705,
3.7717994123511085,
9.238667858658445
],
[
6... | [
true,
true,
true
] | Ho10Tm2Y4 | Ho5TmY2 | A5B2C | [
"Ho",
"Tm",
"Y"
] | [
0.625,
0.125,
0.25
] | [
39,
39,
39,
39,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
69,
69
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005838636_2_68__id_253887"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002777305784866472416068 | 10027773057848664724160687959969557145298915932729106049569468223631872221137687884676807099962531792234672372190707413053667026961839219642780038942735593 | 2025-04-16T17:04:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.872094 | [
[
0,
0,
-0.48652768
],
[
0,
0,
-0.74054412
],
[
0,
0,
1.22707179
]
] | [
[
-0.01119494615459065,
0,
0
],
[
0,
-0.01119494615459065,
0
],
[
0,
0,
0.007062529719320193
]
] | false | null | null | null | null | null | 1.227072 | 0.818048 | null | CO_9382852364656403422029462 | 9382852364656403422029462098034883685301912293969152629879797726565154997639462239036290084817696880050915211837857678840556354446032805199410885766344895 | 4472166564816480339132528708942194475363483544360858826512276994813965657200387801920572188060917507159417933729539921139806502483601046080257415989698535 | [
[
3.27662383,
0,
0
],
[
0,
3.27662383,
0
],
[
-1.63831191,
-1.63831191,
6.00707898
]
] | [
[
1.595360993314182e-10,
1.595360993314182e-10,
0.1916691905722356
],
[
2.8897919256927096e-9,
2.8897919256927096e-9,
3.4718416358128525
],
[
1.6383119169506724,
1.6383119169506724,
2.343568153614912
]
] | [
true,
true,
true
] | DyFSb | DyFSb | ABC | [
"Dy",
"F",
"Sb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
51,
9,
66
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001831103_2_10__id_316729",
"alexandria_3d__file_alex_go_aae_002__id_agm001831103__trajectory_0__frame_3"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002763923599043564430332 | 10027639235990435644303327980238103658534703709573636324483486459500059909120020668938045165357393399698135678957572524226546295260182095018337928811757485 | 2025-04-16T17:07:04 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.643221 | [
[
0.00079059,
0.00018139,
0.0001084
],
[
-0.00079059,
-0.00018139,
-0.0001084
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.500406924424896e-7,
0.0000010849303238066574,
6.483742095058788e-7
],
[
0.0000010849303238066574,
-0.000005129840176981317,
1.487601285063016e-7
],
[
6.483742095058788e-7,
1.487601285063016e-7,
-0.000005289859987950712
]
] | false | null | null | null | null | null | 0.000818 | 0.000409 | null | CO_1028995110513581451127916 | 10289951105135814511279166853249099136141345515755198291376998850680662672099671851556739668466536717280613722285620856841166491313388094229266766632761076 | 7398497429701198950419490113668792350692560175437109636162289491414488113428734660288325019704708825278792031645363595057948543010633678293936098629197555 | [
[
9.03979359,
-0.0212257,
-0.01268485
],
[
8.12642621,
3.95973682,
-0.01268485
],
[
8.12642621,
1.86447689,
3.49333688
]
] | [
[
0.0325488532238089,
0.007467807240188899,
0.0044628922842702
],
[
12.613774151776191,
2.894026197759811,
1.72952069771573
],
[
18.9694845075,
4.3522410075,
2.6009753850000004
],
[
6.3231615025,
1.4507470025,
0.866991795
]
] | [
true,
true,
true
] | BeSiSr2 | BeSiSr2 | A2BC | [
"Be",
"Si",
"Sr"
] | [
0.25,
0.25,
0.5
] | [
38,
38,
14,
4
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003975215_0_0__id_423304",
"alexandria_3d__file_alex_go_aag_029__id_agm003975215__trajectory_0__frame_6",
"alexandria_3d__file_alex_go_aag_029__id_agm003975215__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_029__id_agm003975215__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002704766953255679401536 | 10027047669532556794015365687908557353491002713885508613728895241063762085488464919339506124180937275865401037336929422977566835731389254906434201946055355 | 2025-04-16T16:56:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.069646 | [
[
0,
0,
0
],
[
0,
0.00450805,
0.00184173
],
[
0,
-0.00450805,
-0.00184173
],
[
0,
0,
0
]
] | [
[
0.00012110781513158878,
0,
0
],
[
0,
-0.000002254963624544733,
0.000036315921256513696
],
[
0,
0.000036315921256513696,
0.00012532806145912776
]
] | false | null | null | null | null | null | 0.00487 | 0.002435 | null | CO_8505878275701644991849642 | 8505878275701644991849642860649768240860813619688886474495739861570223265995504858822842270686175314485454454861438999315240366676191335601062216733406040 | 9366716607499409550047773892047992993139506604939167206856734831379285347947079179265713271328290574057841350404524716831243480737681156043650675329930775 | [
[
3.93279384,
0,
0
],
[
0,
3.14490549,
0.0131533
],
[
0,
-0.56804713,
8.31302971
]
] | [
[
1.96639692,
0.64421459,
2.0815457525000003
],
[
0,
-0.3277823391347049,
8.042250058008477
],
[
0,
1.0481643891347052,
4.433871156991523
],
[
1.96639692,
1.9326437700000003,
6.2446372575
]
] | [
true,
true,
true
] | AlHg2Te | AlHg2Te | A2BC | [
"Al",
"Hg",
"Te"
] | [
0.25,
0.5,
0.25
] | [
52,
80,
80,
13
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004252727_0_0__id_445154"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002765175010517649165828 | 10027651750105176491658287913801700146978189110668528369476974586815080858641525054864829999411652223901438604215379558932438933670112750146423935219523715 | 2025-04-16T18:14:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.379558 | [
[
-0.01086076,
-0.01038518,
0
],
[
0.01086076,
0.01038518,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0004878733654281519,
0.0002687399593841333,
0.00017008050577091533
],
[
0.0002687399593841333,
-0.000511947777387016,
-0.0001778690790393039
],
[
0.00017008050577091533,
-0.0001778690790393039,
-0.0009182406489400698
]
] | false | null | null | null | null | null | 0.015027 | 0.007513 | null | CO_4538736546195424903897756 | 4538736546195424903897756156105167977953317971468956133882155816350008229146771535633521786155994685144025905171020801437010607494346835023252634754978018 | 4359562761623829656950193066104460838070954374852370658975329600007671168606703916750005994413616851304373624259409049509524713366234202976809801868622847 | [
[
5.10582,
0,
0
],
[
0.2284674,
5.10070588,
0
],
[
-1.95917239,
-3.29074537,
3.37669014
]
] | [
[
5.269722252167879,
5.038967956169656,
0
],
[
2.73170884783212,
2.612090863830344,
0
],
[
2.9068956549999996,
-0.370196215,
1.68834507
],
[
0.468219355,
2.180156725,
1.68834507
]
] | [
true,
true,
true
] | As2ScY | As2ScY | A2BC | [
"As",
"Sc",
"Y"
] | [
0.5,
0.25,
0.25
] | [
33,
33,
21,
39
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004221439_2_3__id_461506",
"alexandria_3d__file_alex_go_aag_062__id_agm004221439__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002762407370584223295817 | 10027624073705842232958170710522284979450141122886212242059289894536390736179931215486210543774746017500601896521378250367053910500951284421388971689041472 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.49578 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00010393968295258749,
0,
0
],
[
0,
0.00010393968295258749,
0
],
[
0,
0,
0.00010393968295258749
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1190091849793914087273084 | 11900918497939140872730848251641911339114657037235528415545366376223245533118448760338781766458791763986422252569385145851928949313642312934781799117227615 | 9913788671745960280015633384372713796446017729095386052103193174921889644548796002634583243929699066495391067144330699352099087952857608894498888975694373 | [
[
4.54382021,
0,
0
],
[
2.27191011,
3.93506374,
0
],
[
2.27191011,
1.31168791,
3.71001367
]
] | [
[
6.8157303225,
3.9350637374999997,
2.7825102525
],
[
0,
0,
0
],
[
4.543820215,
2.623375825,
1.855006835
]
] | [
true,
true,
true
] | CuSeY | CuSeY | ABC | [
"Cu",
"Se",
"Y"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
29,
34,
39
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004378645_0_0__id_423377",
"alexandria_3d__file_alex_go_aag_029__id_agm004378645__trajectory_0__frame_2",
"alexandria_3d__file_alex_go_aag_029__id_agm004378645__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_029__id_agm004378645__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002769951002457508613052 | 10027699510024575086130523220347425420255998564884333154884255938951304738618942266100049555204892037950349236611997697907534479969476426531248508990968531 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.71558 | [
[
-0.00023402,
-0.00002516,
-0.00042064
],
[
0.00176406,
0.00021238,
-0.00002442
],
[
0.00145872,
0.00029486,
0.00015076
],
[
-0.37643246,
0.02180689,
-0.28986415
],
[
-0.16868806,
-0.33454798,
0.28846309
],
[
0.37629019,
0.0218... | [
[
-0.0014141590824541385,
0.000018865223476365434,
0.0000028810525257166452
],
[
0.000018865223476365434,
-0.0014202543405381842,
-0.000032870623822798955
],
[
0.0000028810525257166452,
-0.000032870623822798955,
0.0028515542735349344
]
] | false | null | null | null | null | null | 0.480227 | 0.317918 | null | CO_1080308390014192941355544 | 10803083900141929413555449463409223081493333563199964662388188336591161101167607213863387538349326291163334691904247951307944880710425196273472976553287080 | 1441599860396598712573273685316157474112097624667641689330997635123520342499246650699173013639340269918625491679806079490139753253850839757380210363808814 | [
[
7.64068647,
-0.00015394,
-0.00003407
],
[
3.82026627,
6.61720733,
0.00049544
],
[
0.0001433,
0.0004046,
9.98097291
]
] | [
[
7.640624528792213,
0.0003178630273604,
9.980131784652365
],
[
7.640878381218038,
4.411645492516401,
4.990826577958322
],
[
3.8203122109562937,
2.205869865588497,
4.99056219282675
],
[
1.5641208869227288,
2.445065649059987,
3.4370054349640666
],
[
... | [
true,
true,
true
] | Cl6IPbRb | Cl6IPbRb | A6BCD | [
"Cl",
"I",
"Pb",
"Rb"
] | [
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] | [
37,
82,
53,
17,
17,
17,
17,
17,
17
] | 9 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005099542_2_233__id_60132"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002719807221650315483416 | 10027198072216503154834160496832439870306946372191943199973098253259303777013611657039639171609263135199715811600575977447283896491101434077877072747169213 | 2025-04-16T16:07:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.964926 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00065698,
0.00065698
],
[
0,
0.00065698,
-0.00065698
],
[
0,
0.00065698,
0.00065698
],
[
0,
-0.00065698,
... | [
[
0.00016074418803552676,
0,
0
],
[
0,
0.00026058083396045023,
0
],
[
0,
0,
0.00026058083396045023
]
] | false | null | null | null | null | null | 0.002655 | 0.001103 | null | CO_7815707076966453274313511 | 7815707076966453274313511886782024201112950655506929453448764757059183618134697712313897074987907458036729705842223781965863603053628087184996964149768459 | 8274611325047619201572877900091110226727917111487304981519630132969688454610068330986598355154660102428922000939578410885979666759766307366515454863016435 | [
[
5.07705021,
0,
0
],
[
2.5385251,
6.3398374,
0
],
[
2.5385251,
0,
6.3398374
]
] | [
[
0,
0,
0
],
[
1.26926255,
0,
3.1699187
],
[
3.8077876550000003,
0,
3.1699187
],
[
1.26926255,
3.1699187,
0
],
[
3.8077876550000003,
3.1699187,
0
],
[
7.6155753100000005,
2.1968950374740204,
4.1429423625259805
],
[
2... | [
true,
true,
true
] | Cu4PmPt8 | Cu4PmPt8 | A8B4C | [
"Cu",
"Pm",
"Pt"
] | [
0.3076923076923077,
0.07692307692307693,
0.6153846153846154
] | [
61,
29,
29,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78
] | 13 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003671763_0_0__id_132702",
"sAlex__agm003671763_2_0__id_132703"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002701312998857108982597 | 10027013129988571089825970435615501516985201347384380060434812401551253963165814343845194539945407679815849773940120351741923126270108598449491692268375478 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.389745 | [
[
0.01057618,
0,
0
],
[
-0.01057618,
0,
0
],
[
0.14408656,
0,
0
],
[
-0.14408656,
0,
0
],
[
0.16552627,
-0.08424975,
-0.17907658
],
[
0.16552627,
0.08424975,
0.17907658
],
[
-0.16552627,
0.08424975,
0.1790765... | [
[
0.006184784761777495,
0,
0
],
[
0,
0.010135445093370322,
-0.003918779720343801
],
[
0,
-0.003918779720343801,
0.007341626701634617
]
] | false | null | null | null | null | null | 0.258003 | 0.170163 | null | CO_6574276760126126252119196 | 6574276760126126252119196231163445798595170764009050253979341984611817561164915268278319302367236517654702578134938935344703785228496747594978319916656128 | 8378341986669047778696013734624382840267476463587128185765749434114636332129837100789005557993110414219793732058558360426764994502058684094726422507612428 | [
[
4.80464793,
4.04832277,
0.20213923
],
[
-4.80464793,
4.04832277,
0.20213923
],
[
0,
1.43699915,
5.74417491
]
] | [
[
0.7246746692423711,
4.4075725575,
1.6381829575
],
[
-0.7246746692423711,
5.1260721325,
4.510270412500001
],
[
-3.2717942909566506,
4.4075725575,
1.6381829575
],
[
3.2717942909566506,
5.1260721325,
4.510270412500001
],
[
1.40019726164957,
7.79... | [
true,
true,
true
] | H12Al4Na2Pm2 | Al2H6NaPm | A6B2CD | [
"Al",
"H",
"Na",
"Pm"
] | [
0.2,
0.6,
0.1,
0.1
] | [
11,
11,
61,
61,
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007464420_2_31__id_536080"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002716750923803504537482 | 10027167509238035045374823806348523588764723713657339584729049538588396975181344503504449873313008046337467661840657585562203464719068513182198564402884547 | 2025-04-16T17:11:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.791173 | [
[
0,
0.00107014,
-0.00251711
],
[
0,
-0.00107014,
0.00251711
],
[
0,
0,
0
],
[
0,
-0.0020904,
-0.00195308
],
[
0,
0.0020904,
0.00195308
],
[
0,
0.00261736,
-0.00140601
],
[
0,
-0.00175844,
-0.00292758
],
... | [
[
-0.00013947407988541285,
0,
0
],
[
0,
0.00005186808927376904,
0.000025864773247850903
],
[
0,
0.000025864773247850903,
-0.000026830094411523696
]
] | false | null | null | null | null | null | 0.003415 | 0.002663 | null | CO_1222000495848982056381311 | 12220004958489820563813115280245506796196572362785164268477772212618490414070619839250650372461900878785247042660307101853152547623288866587893648203546185 | 3584405619689658666992844431428973068937114311221588339028004606244076453659926790166416139024832867591895610564494568783367680255852399536015564665302159 | [
[
3.67045113,
0,
0
],
[
1.83522556,
4.88812386,
-0.02999777
],
[
1.83522556,
2.02790055,
5.88617279
]
] | [
[
3.6704529386825313,
5.495096201529205,
5.147605336656008
],
[
3.670449311317469,
1.4209282084707948,
0.7085696833439917
],
[
1.83522556,
3.458012205,
2.92808751
],
[
5.50567485204817,
4.980044114774765,
5.276425635818373
],
[
1.8352273979518294,
... | [
true,
true,
true
] | O6SnV2 | O6SnV2 | A6B2C | [
"O",
"Sn",
"V"
] | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
23,
23,
50,
8,
8,
8,
8,
8,
8
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003504723_0_0__id_104422"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002770429030388456326131 | 1002770429030388456326131204027114772067670381430398659923890223136838694795772054229722099872725735430095653771710822413508261605002260045657434061777106 | 2025-04-16T16:10:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.054823 | [
[
0,
0,
-0.24011761
],
[
0,
0,
0.39286866
],
[
0,
0,
0.73589731
],
[
-0.19732513,
-0.11392572,
-0.23260086
],
[
-0.23322651,
0.13465339,
-0.06361526
],
[
0.23322651,
0.13465339,
-0.06361526
],
[
0,
-0.26930677,
... | [
[
0.03979232752639103,
0,
0
],
[
0,
0.03979232752639103,
0
],
[
0,
0,
0.012725284950057363
]
] | false | null | null | null | null | null | 0.735897 | 0.352873 | null | CO_1887159561787827281852437 | 1887159561787827281852437341760730843812519829589964621864855659706369958730469948958963470066282882113798607236479806031639285639107188142490717921864529 | 4536364677763086998334043608385249826091252732681120234167343265887686409790355643006407488803237761592440779648672971795929042028057520285851352211736465 | [
[
2.3563809,
-4.08137144,
0
],
[
2.3563809,
4.08137144,
0
],
[
0,
0,
4.4133031
]
] | [
[
2.3563809,
1.3604571738758098,
0.740532974045453
],
[
0,
0,
2.0639934250128333
],
[
2.3563809,
-1.3604571738758098,
2.8813266996044864
],
[
1.230416050949532,
0.71038106530348,
3.000285342811622
],
[
1.101219220773882,
-0.6357891862191808,
... | [
true,
true,
true
] | H6HoMnSn | H6HoMnSn | A6BCD | [
"H",
"Ho",
"Mn",
"Sn"
] | [
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] | [
67,
25,
50,
1,
1,
1,
1,
1,
1
] | 9 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm006944533_2_39__id_530208"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002760570383454510653696 | 10027605703834545106536961591110095382105409842731033982842392965510010668239910422319594153964934524382468346326545258565759015548620911480917644142476794 | 2025-04-16T16:26:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.082776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.10768931,
0.2198302,
-0.00651797
],
[
-0.10768931,
-0.2198302,
0.00651797
],
[
-0.07120749,
-0.21983019,
-0.08104914
],
[
0.07120749,
0.21983019,
0.08104914
],
[
-0.03143858,
-0.0110... | [
[
-0.004561207144784721,
0.0019132680506031762,
0.0027612292006801453
],
[
0.0019132680506031762,
0.002999017934490135,
0.0007970980654818952
],
[
0.0027612292006801453,
0.0007970980654818952,
-0.010038599185131737
]
] | false | null | null | null | null | null | 0.244877 | 0.114625 | null | CO_3921551359634249036973355 | 3921551359634249036973355336535840591775562610952918073460261885720935406203434162331096301893589666491097386991994337713514438286257877871680121134923174 | 33535829859729151786215521670692867914684400611206707303278499543358392673791077776583763287826310037713397695198750775650627893891598738631535254168924 | [
[
4.915885,
0.036007,
2.048034
],
[
2.443618,
6.493676,
1.018049
],
[
0.094932,
0.018003,
6.695938
]
] | [
[
3.6797515,
3.2648414999999997,
1.5330415
],
[
0,
0,
0
],
[
1.9005688378030001,
1.339538639607,
2.211467530248
],
[
5.553866162196999,
5.208147360392999,
7.550553469752
],
[
4.4509778553590005,
5.190144147114999,
3.2740074038279996
],
... | [
true,
true,
true
] | MgUZn11 | MgUZn11 | A11BC | [
"Mg",
"U",
"Zn"
] | [
0.07692307692307693,
0.07692307692307693,
0.8461538461538461
] | [
12,
92,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 13 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005701885_2_17__id_299255"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002727558023005303314161 | 10027275580230053033141614063892922817707029904193063668789140172893066254313837199304512346523088976909068974566518187824948025946344165530452485565868565 | 2025-04-16T16:25:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.627774 | [
[
0,
0,
-0.22424557
],
[
0,
0,
-1.89716705
],
[
0,
0,
3.1295089
],
[
0,
0,
-1.00809628
]
] | [
[
-0.0310624265726397,
0,
0
],
[
0,
-0.0310624265726397,
0
],
[
0,
0,
-0.0543416230268837
]
] | false | null | null | null | null | null | 3.129509 | 1.564754 | null | CO_4822714656210230304173931 | 4822714656210230304173931771405045373172310196233362736024076102592648732582044023854222139524898165165206037738631017578149052966098475642805820691766201 | 1856074451791117581462286401203513517599918551912626038147776591674859333399677648852846183012363064887866527804236259451175709899894720249782092353114443 | [
[
3.65089502,
0,
0
],
[
1.82544751,
3.16176784,
0
],
[
1.82544751,
1.05392261,
11.98767708
]
] | [
[
3.6508950382544754,
2.1078452354610895,
6.274840479664571
],
[
1.825447491745525,
1.0539226001026658,
9.679239114882934
],
[
1.825447491745525,
1.0539226022222812,
2.056459989814736
],
[
5.476340722806966,
3.1617667932913536,
11.958641127960677
]
] | [
true,
true,
true
] | Sm2SrTm | Sm2SrTm | A2BC | [
"Sm",
"Sr",
"Tm"
] | [
0.5,
0.25,
0.25
] | [
38,
62,
62,
69
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005126517_2_33__id_349171",
"alexandria_3d__file_alex_go_aae_026__id_agm005126517__trajectory_0__frame_16"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002703469194472072749913 | 1002703469194472072749913734351458787528265305987432197535738841650669545247301613812212637967270856275269076535938951143604942918474312219803065834274505 | 2025-04-16T17:27:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -8.299447 | [
[
0.00200772,
-0.00154058,
0.00037375
],
[
-0.00204524,
-0.00058769,
-0.00069206
],
[
0.00016485,
-5.8e-7,
-0.00270399
],
[
-0.00012732,
0.00212886,
0.00302231
]
] | [
[
0.00006897372522189285,
-0.000006684172556863713,
-0.00003039732908827626
],
[
-0.000006684172556863713,
0.000021243456906146364,
0.000010463331434476518
],
[
-0.00003039732908827626,
0.000010463331434476518,
0.00011138054798908223
]
] | false | null | null | null | null | null | 0.003699 | 0.002801 | null | CO_9590833092374598072457807 | 9590833092374598072457807037989233716279746142444220594722277806875218357065952723766715810819781778346503449214173713693941799181353241111340324372835078 | 3501882642717818278120444759515205732063841912168784069767379724774346993004979039164942517336428026543749616041676049606951936525785456231947806811625753 | [
[
4.42042035,
0.02359265,
-1.57843063
],
[
-0.83542133,
5.07727112,
-2.57834585
],
[
0.03411046,
-0.98516697,
7.45326465
]
] | [
[
-0.10674156851581731,
4.36016963237495,
-0.364725329408766
],
[
4.070648497194794,
0.8933211337417364,
4.632638315270506
],
[
2.7669997000301154,
0.21833558799692362,
0.9543410562040812
],
[
0.7222695867723081,
4.052580604110689,
1.9802590391043802
]
] | [
true,
true,
true
] | Br2GaHg | Br2GaHg | A2BC | [
"Br",
"Ga",
"Hg"
] | [
0.5,
0.25,
0.25
] | [
31,
80,
35,
35
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005704806_2_0__id_198714",
"alexandria_3d__file_alex_go_aad_007__id_agm005704806__trajectory_0__frame_117",
"alexandria_3d__file_alex_go_aad_007__id_agm005704806__trajectory_1__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002734465709687334393853 | 10027344657096873343938537877950260440751076703427794701832111695616550283159498143674380224384233107650978027148067455805734089197190497628010518329252555 | 2025-04-16T17:26:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.790174 | [
[
0,
0,
0
],
[
-0.02263502,
-0.00461472,
-0.00273815
],
[
0.02263502,
0.00461472,
0.00273815
],
[
0,
0,
0
]
] | [
[
-0.0023560018733235536,
-0.000768877596893717,
-0.000456214839556845
],
[
-0.000768877596893717,
0.0012585581912892684,
-0.00009301088785429369
],
[
-0.000456214839556845,
-0.00009301088785429369,
0.0013601250896495421
]
] | false | null | null | null | null | null | 0.023262 | 0.011631 | null | CO_9723524010689652596652895 | 9723524010689652596652895523614879378621753772326190085164052285866139680322953056170260060697518533283684519895868054501791356298909856908893427205641585 | 11320805525207092983674290706722858162105814462362019554696403928128250674472734232564893024481862469844871303381239001821673136057774421875396695593722855 | [
[
8.87478367,
0,
0
],
[
8.16646266,
3.47428738,
0
],
[
8.16646266,
1.66493915,
3.04936886
]
] | [
[
18.9057817425,
3.8544198974999997,
2.287026645
],
[
0.2024957950104791,
0.0412838692458777,
0.0244958544955774
],
[
12.40135869998952,
2.528329395754122,
1.5001885755044224
],
[
6.3019272475,
1.2848066325,
0.762342215
]
] | [
true,
true,
true
] | AlHg2In | AlHg2In | A2BC | [
"Al",
"Hg",
"In"
] | [
0.25,
0.5,
0.25
] | [
13,
80,
80,
49
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003168813_2_8__id_383405",
"alexandria_3d__file_alex_go_aaf_003__id_agm003168813__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002825667374740409873869 | 10028256673747404098738698843466166562949772728732332973744544328431651084567779735194364088977648152376552974974509484680455552788673457504028788199475934 | 2025-04-16T18:14:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.976577 | [
[
0.21470829,
0.4823597,
-0.03987735
],
[
0.56857607,
0.35055006,
0.05130858
],
[
0.56047881,
1.05938727,
-0.24537379
],
[
0.96097092,
0.59585284,
0.22465132
],
[
0.21692043,
0.25742634,
-0.01688018
],
[
0.24253013,
0.24951159,
... | [
[
-0.05124315309819306,
-0.0386490929783264,
-0.03977083604439524
],
[
-0.0386490929783264,
-0.06244104656829106,
0.03695540164943593
],
[
-0.03977083604439524,
0.03695540164943593,
-0.2918828737661231
]
] | false | null | null | null | null | null | 4.859407 | 2.814298 | null | CO_3318691225737097492631667 | 3318691225737097492631667306724067621881432703806576727611475852650857449603929869412140810450582508890921127861153042663976886600726861780127971220575887 | 11534529076836992579178937246404136865561092915951124073499137653083497403748113331018259873199050778242251221937267226021627343725660191129444899148455385 | [
[
5.12367613,
0.14871618,
-0.01640545
],
[
-0.22122679,
5.11400807,
0.01810298
],
[
-2.3221985,
-2.74961496,
5.22025619
]
] | [
[
1.43988583483682,
-0.07478467585682726,
3.9158115199885457
],
[
2.4032493160898842,
3.9474310694189105,
1.3069995998542776
],
[
2.5423634663774544,
1.395210265618991,
1.2971932166940996
],
[
-1.121087963943442,
-0.11332568894548314,
3.9230104035843336
... | [
true,
true,
true
] | B4O8Pb2 | B2O4Pb | A4B2C | [
"B",
"O",
"Pb"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
5,
5,
5,
5,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003457737_2_232__id_137812",
"alexandria_3d__file_alex_go_aac_021__id_agm003457737__trajectory_0__frame_11"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002868634010137442131569 | 1002868634010137442131569251364346246989850483870757133708526412442043101300568150475801275813029006475871528789206578007905960204656935844866774128736475 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.071866 | [
[
0,
0,
0
],
[
0.00364344,
-0.04857273,
-0.0700337
],
[
-0.00364344,
0.04857273,
0.0700337
],
[
0.0017489,
-0.61189251,
0.74870013
],
[
-0.0017489,
0.61189251,
-0.74870013
],
[
0.00345734,
-0.53981164,
-0.36430932
],
[
... | [
[
0.01097984105598553,
-0.0000031652315569726732,
-0.000022859873577303922
],
[
-0.0000031652315569726732,
0.009398460740540099,
0.003326605900252568
],
[
-0.000022859873577303922,
0.003326605900252568,
0.003798152626245088
]
] | false | null | null | null | null | null | 0.966937 | 0.486713 | null | CO_8455864937393338326377968 | 8455864937393338326377968323242089205651445022743342732386321674439059446103590640206802449250523320738744763080979122999558326097128087874925197472224049 | 12635596882366003331539396276799778554422372588606259217218448887437855725100256494106849497415435777320792227992031545879758818286791837416031807715034071 | [
[
3.90376353,
-0.00062953,
0.00171685
],
[
1.94264276,
6.46625624,
1.71040859
],
[
0.00059651,
-0.0025231,
8.05531586
]
] | [
[
1.951881765,
-0.000314765,
0.000858425
],
[
3.900609679027487,
4.7646220259437335,
4.776733721775708
],
[
1.9463931209725132,
1.6984815840562661,
4.990707578224293
],
[
3.898826833340875,
2.470555373300535,
1.9206585799219442
],
[
1.9481759666591... | [
true,
true,
true
] | Ce2Co2La3 | Ce2Co2La3 | A3B2C2 | [
"Ce",
"Co",
"La"
] | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] | [
57,
57,
57,
58,
58,
27,
27
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005555328_2_23__id_218718"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002866868123974913820419 | 10028668681239749138204195199833809542656375029247039141895445533023983637597648625393775514465174954545854342137517167269269530373049703107820099877071417 | 2025-04-16T17:08:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.259449 | [
[
-0.00047387,
0.00266967,
0.00301381
],
[
-0.00047387,
-0.00394487,
0.00080509
],
[
-0.00047387,
0.0012752,
-0.0038189
],
[
0.00047387,
-0.00266967,
-0.00301381
],
[
0.00047387,
0.00394487,
-0.00080509
],
[
0.00047387,
-0.00127... | [
[
0.0001483392697874524,
-3.744905475529955e-11,
4.369056388118281e-11
],
[
-3.744905475529955e-11,
0.00007056646472818137,
3.120754562941624e-12
],
[
4.369056388118281e-11,
3.120754562941624e-12,
0.0000705665209017635
]
] | false | null | null | null | null | null | 0.004054 | 0.003657 | null | CO_3456225121228613342054259 | 3456225121228613342054259697587310004411128332019537637231632510923828704518400759824171336452079875469310970065439253750174107243625894043808539757250322 | 7208140243458772638974380436920935124030908018682800100078776572999035361225810961435265562557303921612457706107896136034804113236235633115996587628936747 | [
[
6.45526156,
-9.9e-7,
0.00000101
],
[
-0.00000282,
8.22450414,
-4.74842564
],
[
0.00000285,
0.00000399,
9.4968454
]
] | [
[
4.408567494182604,
5.269673963137942,
-2.194781473709952
],
[
4.408568050050157,
7.490394566973454,
0.912635405771705
],
[
4.40857526098097,
3.688941711545975,
1.2821327604080262
],
[
2.0466940958173967,
2.954833176862059,
6.943202243709952
],
[
... | [
true,
true,
true
] | Dy8InPr6 | Dy8InPr6 | A8B6C | [
"Dy",
"In",
"Pr"
] | [
0.5333333333333333,
0.06666666666666667,
0.4
] | [
59,
59,
59,
59,
59,
59,
66,
66,
66,
66,
66,
66,
66,
66,
49
] | 15 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006029184_0_0__id_249213"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002827124492348836453390 | 1002827124492348836453390120269686169462216074543132991349244283299714747405370335753770867978433771947950062828990044784989950593530503292934688339903755 | 2025-04-16T19:04:33 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -108.28262 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00000148,
-0.00000249,
-0.00229963
],
[
0.00000148,
0.00000249,
0.00229963
],
[
-0.00107681,
-0.00204266,
-0.00097802
],
[
0.00058827,
0.00213426,
-0.00000277
],
[
0.00107554,
0.002... | [
[
0.00004873494531521253,
0.000020662419217845076,
-8.563662596168124e-8
],
[
0.000020662419217845076,
-0.00007328625850336713,
1.752927838004313e-8
],
[
-8.563662596168124e-8,
1.752927838004313e-8,
-0.00004620543642874757
]
] | false | null | null | null | null | null | 0.003228 | 0.002126 | null | CO_1824267757124329727193758 | 1824267757124329727193758267575957116470220078690842630947667641149402728490494169825662537326994514337028388733447431852757867918644996617231294266552381 | 6660266415791765951078653338092748611292478761584481236759309835859650517233227025967545727746852076085624350966751278328587725659582384672593683137783310 | [
[
5.08223416,
0.07807959,
-0.00351166
],
[
0.1355314,
5.07836145,
-0.00573781
],
[
0.0045243,
0.00759026,
7.00986359
]
] | [
[
0.00226215,
0.00379513,
3.504931795
],
[
0,
0,
0
],
[
2.61226031390073,
2.583921067506258,
5.270489367122043
],
[
2.6100295460992697,
2.580110232493742,
1.7301247528779573
],
[
1.2037719615919702,
4.00349170218529,
1.4855425671649254
],... | [
true,
true,
true
] | KNp2O8Zr | KNp2O8Zr | A8B2CD | [
"K",
"Np",
"O",
"Zr"
] | [
0.08333333333333333,
0.16666666666666666,
0.6666666666666666,
0.08333333333333333
] | [
19,
40,
93,
93,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004906594_0_0__id_64316"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002850558949287896447420 | 10028505589492878964474201165536765302262358031454884002738568335297358914180100931265841298780688414430869958890088448514797033563490732128538715469653353 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -83.274095 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00311793
],
[
0,
0,
-0.00311793
],
[
0,
0,
0.00311793
],
[
0,
0,
0.00311793
],
[
-0.00085872,
-0.00085872,
-0.00083389
],
[
0.00085872,
0.00085872,
-0.0008... | [
[
-0.0001735224983255479,
0,
0
],
[
0,
-0.0001735224983255479,
0
],
[
0,
0,
-0.00022103375208606713
]
] | false | null | null | null | null | null | 0.003118 | 0.001401 | null | CO_7267192390249064330472167 | 7267192390249064330472167952033325763889129396927242700123276708023921913528857344183702932612142544459205679069205904850397577025400648571731610620197848 | 9722544839984831842361044320451699277702341447654356903853154642654109002942856811536064120674763715656055258081613561168006780292835390772091062793923849 | [
[
5.07427944,
0,
0
],
[
0,
5.07427944,
0
],
[
0,
0,
10.48921336
]
] | [
[
0,
0,
0
],
[
2.53713972,
2.53713972,
5.24460668
],
[
0,
0,
3.502062404947807
],
[
2.53713972,
2.53713972,
8.746669084947808
],
[
2.53713972,
2.53713972,
1.7425442750521938
],
[
0,
0,
6.987150955052194
],
[
1.577445... | [
true,
true,
true
] | Cd4F12Mn2 | Cd2F6Mn | A6B2C | [
"Cd",
"F",
"Mn"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
25,
25,
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003485394_2_0__id_133118",
"alexandria_3d__file_alex_go_aac_018__id_agm003485394__trajectory_0__frame_13"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002881698267461271216449 | 10028816982674612712164497348306546498014651866492694219666700912244823598202094186943651677346368355579088253887976531047581281268304911698974140871313729 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.774429 | [
[
0,
0,
0.00000301
],
[
0,
0,
-0.00000301
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00013559181751854958,
0,
0
],
[
0,
0.00013559181751854958,
0
],
[
0,
0,
-0.00001615139034239489
]
] | false | null | null | null | null | null | 0.000003 | 0.000002 | null | CO_8730168070704227730539983 | 8730168070704227730539983547175773639141706578562158313508090889967354201176574987328055537432986049051557669281362706578956072841785552650058837625047299 | 9202444112232935249768607957031826454836762986690764449131513178162981995617526635576552470175173879593336454195741014522426566766275006315400235965610237 | [
[
3.38191073,
0,
0
],
[
0,
3.38191073,
0
],
[
0,
0,
8.69807832
]
] | [
[
0,
0,
6.691612397643491
],
[
0,
0,
2.0064659223565102
],
[
1.690955365,
1.690955365,
4.34903916
],
[
1.690955365,
1.690955365,
0
]
] | [
true,
true,
true
] | InLuSc2 | InLuSc2 | A2BC | [
"In",
"Lu",
"Sc"
] | [
0.25,
0.25,
0.5
] | [
21,
21,
71,
49
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001145253_0_0__id_314606",
"alexandria_3d__file_alex_go_aae_001__id_agm001145253__trajectory_0__frame_21"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002869756744785518642523 | 10028697567447855186425238524937517349152434771561174385002184368088183723599553023831498441467611756219737466227822901807919795147596442844769350817105304 | 2025-04-16T15:18:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.870072 | [
[
0,
0,
0
],
[
0.0007003,
-0.00034725,
0.00061738
],
[
0.00022866,
0.00039593,
-0.00037552
],
[
-0.0007003,
0.00034725,
-0.00061738
],
[
-0.00065075,
0.00043303,
0.00061738
],
[
-0.00022866,
-0.00039593,
0.00037552
],
[
... | [
[
0.000005188766264638781,
0.0000010458272691329987,
0.0000034673424439473637
],
[
0.0000010458272691329987,
0.000006395599503183064,
0.0000060036639376232246
],
[
0.0000034673424439473637,
0.0000060036639376232246,
-0.00003893284247828665
]
] | false | null | null | null | null | null | 0.00367 | 0.001116 | null | CO_6615950884622421212745795 | 6615950884622421212745795249993974463327755240664739671653908017847008056330261727170623616551153222904081907028377706302107086429803579674300589760933150 | 7398407295363261634582111348485006484386842723440191700224709125269896433508864143465003902708536089026722184760060141300648453541937225735733367288954536 | [
[
6.29163146,
-0.00084201,
0.01227683
],
[
-3.14501371,
5.44917571,
0.01227683
],
[
-1.06966356,
-1.85211057,
11.66135268
]
] | [
[
0,
0,
0
],
[
3.131676682406983,
1.7830888551510637,
8.75137376073709
],
[
2.092387454024672,
3.6229456488686815,
2.944222337796248
],
[
-1.0547224924069842,
1.8131342748489359,
2.9345325792629096
],
[
-0.020625388719249238,
3.6036619334996978... | [
true,
true,
true
] | Er3PmPr6Tm2 | Er3PmPr6Tm2 | A6B3C2D | [
"Er",
"Pm",
"Pr",
"Tm"
] | [
0.25,
0.08333333333333333,
0.5,
0.16666666666666666
] | [
61,
59,
59,
59,
59,
59,
59,
68,
68,
68,
69,
69
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004659463_0_0__id_45022"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002863704443517762556691 | 10028637044435177625566917373742252891271977827879816340696906112808579864608795613777477194052906458325286854942425166542661657773978101136128007849950252 | 2025-04-16T15:42:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.5557 | [
[
0,
0,
0
],
[
0,
0,
0.05029943
],
[
0,
0,
-0.05029943
],
[
0,
0,
0
]
] | [
[
0.00047904586799972363,
0.0008498737357184135,
0
],
[
0.0008498737357184135,
0.0005082995591293552,
0
],
[
0,
0,
-0.0004953723638806451
]
] | false | null | null | null | null | null | 0.050299 | 0.02515 | null | CO_4683581413567258974217425 | 4683581413567258974217425536170794232475637459252780753965830591583022692459633003425259588987278413488477346853710581999249232801715273697593002760718339 | 5525358623905726424518105863675977759375935906486652605616459363669156922819517272934262458627761959531375090373595765433078149137497303430714982624543704 | [
[
3.21492624,
0,
0
],
[
0.04161977,
3.21492624,
0
],
[
0,
0,
9.95165675
]
] | [
[
1.628273005,
1.60746312,
2.4879141875
],
[
0,
0,
9.912733233019996
],
[
0,
0,
5.014751891980005
],
[
1.628273005,
1.60746312,
7.4637425625
]
] | [
true,
true,
true
] | Ca2SbTa | Ca2SbTa | A2BC | [
"Ca",
"Sb",
"Ta"
] | [
0.5,
0.25,
0.25
] | [
51,
20,
20,
73
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003807208_2_6__id_430253",
"alexandria_3d__file_alex_go_aag_035__id_agm003807208__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002878338275843818944758 | 10028783382758438189447586043990685259899384309835764202736998453019517360203472326263437964122362628048941397772124795844671830519281794807560606600287634 | 2025-04-16T18:11:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.289667 | [
[
0,
0,
0.00382143
],
[
0,
0,
-0.00382143
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00004021406202259321,
0,
0
],
[
0,
-0.00004021406202259321,
0
],
[
0,
0,
-0.00009454610561247807
]
] | false | null | null | null | null | null | 0.003821 | 0.001911 | null | CO_8953221661282703466095674 | 8953221661282703466095674266221402585182918362500896415461026471660907030596419916517429498578320986979562261018076974332716398571735270945726565924431116 | 6816374638978321302458996753687639611407636829686793104024349496762282235011852176508268885612133384377087060607591161307818312779937510381758319878347354 | [
[
3.91561906,
0,
0
],
[
1.95780953,
3.39102558,
0
],
[
1.95780953,
1.13034186,
13.06181827
]
] | [
[
5.873426612612375,
3.3910244383547217,
10.006558923119051
],
[
1.9578115073876252,
1.1303430016452787,
3.055259346880948
],
[
0,
0,
0
],
[
3.91561906,
2.26068372,
6.530909135
]
] | [
true,
true,
true
] | BaCa2Nd | BaCa2Nd | A2BC | [
"Ba",
"Ca",
"Nd"
] | [
0.25,
0.5,
0.25
] | [
20,
20,
60,
56
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001984116_0_0__id_356783"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002871218062073885433336 | 10028712180620738854333360882784570734946127674728534595042375455772665386698850681673857656887201342415952642404348490455319981948396587809128666635932814 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.66697 | [
[
-0.00535777,
0,
0.00699765
],
[
-0.01620705,
0.0035041,
0.00776102
],
[
-0.01620705,
-0.0035041,
0.00776102
],
[
0.01059532,
0,
-0.00190837
],
[
1.08425901,
0,
-0.08746491
],
[
-0.65849398,
0.62716434,
0.55622255
],
[
... | [
[
0.006601836191267434,
6.241509125883258e-10,
-0.0014466812178564028
],
[
6.241509125883258e-10,
0.005699533260846344,
-6.179094034624426e-10
],
[
-0.0014466812178564028,
-6.179094034624426e-10,
0.006149426612579367
]
] | false | null | null | null | null | null | 1.102004 | 0.653151 | null | CO_4718715687660703348358923 | 4718715687660703348358923417121700793772868582039026547058527836163455576116131769886495926405800666966490308695575155051797347446923634022981127122531093 | 2976828892866395084653083621525187863104909818275043241320453019809347407144538309297449291539700238026786632489931850875529196814808067476366441598168511 | [
[
6.2506697,
0,
1.0316802
],
[
-3.14995292,
4.82399615,
2.65455802
],
[
-0.0492372,
0,
6.34079729
]
] | [
[
6.1993725017887495,
0,
7.371472054214758
],
[
3.076549479545551,
2.412146750561343,
6.856741816115803
],
[
-0.024166770487118638,
2.411849399438657,
3.170503071148164
],
[
3.0990340906577925,
0,
3.687183524488697
],
[
0.488483279758287,
0,
... | [
true,
true,
true
] | C8Dy3Sm | C8Dy3Sm | A8B3C | [
"C",
"Dy",
"Sm"
] | [
0.6666666666666666,
0.25,
0.08333333333333333
] | [
62,
66,
66,
66,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005972170_2_133__id_254769"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002878546817012358235541 | 1002878546817012358235541677401011344913284037018926050285766077112273225418058499945584431576943453161329039265327101134763990360749273467589568576507886 | 2025-04-16T20:26:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.581818 | [
[
0,
0.00019135,
-0.00370131
],
[
0,
-0.00404997,
-0.00263196
],
[
0,
-0.00019135,
-0.00370131
],
[
0,
0.00404997,
-0.00263196
],
[
0,
-0.00296801,
-0.00279554
],
[
0,
0.00296801,
-0.00279554
],
[
0,
-0.00301752,... | [
[
0.00005992257579695673,
0,
0
],
[
0,
0.000015379571565397293,
0
],
[
0,
0,
-0.000019151777401843864
]
] | false | null | null | null | null | null | 0.00483 | 0.003645 | null | CO_1204363877317837399209863 | 12043638773178373992098630518553979962877097178586545724402749855877252293740998007084785095416775621994237902440762550926987011702489402649297599545813529 | 2273973138938075050079945322727522010272859829359712892176553223054723768035757556234499178619003167422072847729763048019880187612695917202018585826687564 | [
[
4.19194632,
0,
0
],
[
-2.09597316,
8.964957,
0
],
[
0,
0,
13.05895116
]
] | [
[
2.0959731599999993,
6.8616204838559405,
11.043178119007491
],
[
-2.0959731616976285e-8,
2.12745467101245,
9.112543301871137
],
[
0,
2.10333651614406,
4.513702539007491
],
[
2.0959731809597315,
6.83750232898755,
2.5830677218711378
],
[
2.095973160... | [
true,
true,
true
] | Ba4Ni2S10Th2 | Ba2NiS5Th | A5B2CD | [
"Ba",
"Ni",
"S",
"Th"
] | [
0.2222222222222222,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111
] | [
56,
56,
56,
56,
90,
90,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005158623_0_0__id_33683"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002816372150108822191584 | 10028163721501088221915846101308859834365050965672189778689748197467018169579098731572700933895840653366882975906782308548761433107747092483219258656513295 | 2025-04-16T21:44:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.011506 | [
[
0,
0,
0.24177767
],
[
0,
0,
0.73472783
],
[
0,
0,
-0.73472783
],
[
0,
0,
-0.24177767
],
[
0,
0,
0
],
[
0,
0,
0.88090842
],
[
0,
0,
-2.13648872
],
[
0,
0,
0
],
[
0,
0,
2.13648... | [
[
0.023376341855056486,
0,
0
],
[
0,
0.023376341855056486,
0
],
[
0,
0,
0.01958682041205329
]
] | false | null | null | null | null | null | 2.136489 | 0.798781 | null | CO_3549727514217330293853197 | 3549727514217330293853197181015359012592904865984698634687137151583113804542449620240750109887281001143013298633090896359587578094489012088607978942950801 | 2764144106641002166377824754263704707482541331580865395360640092996907700063412291279275720529176223333385781790598482971570639911146688562780380734570558 | [
[
3.38167396,
0,
0
],
[
0,
3.38167396,
0
],
[
0,
0,
14.31225422
]
] | [
[
0,
0,
2.5593751211274487
],
[
0,
0,
5.6037888165846
],
[
0,
0,
8.7084654034154
],
[
0,
0,
11.752879098872551
],
[
0,
0,
0
],
[
1.69083698,
1.69083698,
1.3361044629833736
],
[
1.69083698,
1.69083698,
4.52436... | [
true,
true,
true
] | FePt5Ti4 | FePt5Ti4 | A5B4C | [
"Fe",
"Pt",
"Ti"
] | [
0.1,
0.5,
0.4
] | [
22,
22,
22,
22,
26,
78,
78,
78,
78,
78
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003638369_2_23__id_169413",
"alexandria_3d__file_alex_go_aac_042__id_agm003638369__trajectory_0__frame_16"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002837297498142589234712 | 10028372974981425892347126145095501735690673363139000377071645395444187106670595068246037309436064054790895579070190047079471874407480310719571664036069403 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.601353 | [
[
-0.00103293,
-0.0034836,
0.0027878
],
[
-0.00009711,
-0.0003903,
-0.00456207
],
[
0.00380107,
0.0000609,
-0.00255391
],
[
0.00175568,
0.00116907,
-0.00367073
],
[
-0.00175568,
-0.00116907,
0.00367073
],
[
-0.00380107,
-0.00006... | [
[
-0.00007631970059514678,
0.00001837905048526845,
-0.00005770773571382774
],
[
0.00001837905048526845,
-0.00009168250746703195,
-0.000038426531257995
],
[
-0.00005770773571382774,
-0.000038426531257995,
0.00001673337361932875
]
] | false | null | null | null | null | null | 0.00458 | 0.004193 | null | CO_5031498768637291678557295 | 5031498768637291678557295105789421470086594713056556746462317152293310248001282789237075520215881878556977457344541932795902168397473875115232174405494517 | 5901886890565316727752558008961409762690835969148403278889712610373314201343180162528736378957109575940035463699257011848642615822347276269810128938374102 | [
[
6.02180224,
-0.00000165,
2.88017057
],
[
2.32212266,
5.55606369,
2.88017237
],
[
-2.66469178,
-1.77437035,
13.30649832
]
] | [
[
4.311672634153364,
1.5481771791760288,
11.605992186161313
],
[
4.610943806500504,
0.4005018281596757,
8.428341581854617
],
[
4.134261085466973,
4.099880267669045,
9.378545354217922
],
[
2.780061982881692,
1.8511907804127845,
1.922720087313259
],
[
... | [
true,
true,
true
] | La8Nd6Tm | La8Nd6Tm | A8B6C | [
"La",
"Nd",
"Tm"
] | [
0.5333333333333333,
0.4,
0.06666666666666667
] | [
57,
57,
57,
57,
57,
57,
57,
57,
60,
60,
60,
60,
60,
60,
69
] | 15 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006002304_2_0__id_249308"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002856246366978408169144 | 10028562463669784081691446933880657088292008415601566689421740633432812987364916552163450716791750792425120703015365989212983235145290270388901290325199169 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.82041 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00009779,
0.00009873,
-0.69887024
],
[
-0.00009779,
-0.00009873,
0.69887024
],
[
0.00023974,
0.00024204,
-1.71328111
],
[
-0.00023974,
-0.00024204,
1.71328111
]
] | [
[
0.0016257577137153542,
-0.0002821694837703127,
0.0000026902027804199505
],
[
-0.0002821694837703127,
0.004622397845439838,
0.0000033534192986271795
],
[
0.0000026902027804199505,
0.0000033534192986271795,
-0.01770027654993479
]
] | false | null | null | null | null | null | 1.713281 | 0.80405 | null | CO_2231304006657055446159268 | 2231304006657055446159268131171188109954668956802149534110554771810425943741899334125940321856673051356526281361625324349216438357110377627108750135061870 | 10319552694591279809912616454200670534252641935961921559442392746381880041800271678238683858425941866969747593171259391900213920443782786142506662603884455 | [
[
3.57780417,
0.33397796,
0.0006554
],
[
-0.54711285,
5.86129013,
0.0010502
],
[
-0.00144097,
-0.00145478,
10.29770651
]
] | [
[
1.5049077696512099,
3.1042605425295204,
0.019975208858269998
],
[
3.5667174197255496,
0.34003745908658006,
5.168754679371189
],
[
3.292894864454191,
3.2702074647237276,
7.383631215929657
],
[
3.2932977554071994,
3.271074578627093,
2.954773839707473
],
... | [
true,
true,
true
] | NdTbY4 | NdTbY4 | A4BC | [
"Nd",
"Tb",
"Y"
] | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
65,
60,
39,
39,
39,
39
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005730232_2_25__id_202715",
"alexandria_3d__file_alex_go_aad_009__id_agm005730232__trajectory_0__frame_39"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002868193121133431070478 | 1002868193121133431070478520650210063561811876766486425405435881553423799045585925678448136687251204349511189683273416243064035061053745978355791379926406 | 2025-04-16T21:27:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.147975 | [
[
0,
0,
-0.00392824
],
[
0,
0,
0.00140538
],
[
0,
0,
0.004133
],
[
0,
0,
-0.00080507
],
[
0,
0,
-0.00080507
]
] | [
[
-0.000049561951515901195,
0,
0
],
[
0,
-0.000049561951515901195,
0
],
[
0,
0,
-0.00011732062343173096
]
] | false | null | null | null | null | null | 0.004133 | 0.002215 | null | CO_7291234070041659348476413 | 7291234070041659348476413726414901359625994930280060189183577714723140273483999540304993937406419592831312535071960909463446245547171323707534459450836969 | 5658580574075174723477085036318084533915866713413448973709833613207003440457344091362991213433239369380462905338397268339909322989412200356416693571854400 | [
[
4.66467415,
0,
0
],
[
0,
4.66467415,
0
],
[
-2.33233707,
-2.33233707,
7.12488744
]
] | [
[
1.3596785462263213e-9,
1.3596785462263213e-9,
1.937511253417608
],
[
2.3323371019058867,
2.3323371019058867,
5.105005291639678
],
[
2.332337051689944,
2.332337051689944,
0.0189733615060968
],
[
2.33233707752225,
2.5222500060272913e-9,
3.5941496116057494
... | [
true,
true,
true
] | PmSe2TeY | PmSe2TeY | A2BCD | [
"Pm",
"Se",
"Te",
"Y"
] | [
0.2,
0.4,
0.2,
0.2
] | [
61,
39,
52,
34,
34
] | 5 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005015240_0_0__id_54149",
"alexandria_3d__file_alex_go_aab_033__id_agm005015240__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_033__id_agm005015240__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002838168314880868485432 | 10028381683148808684854323551869092163689116259029153071056615161075023248886434312978260231904260130149796151284190257406504312616189592619624460874394186 | 2025-04-16T20:34:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.357443 | [
[
0,
0,
-0.00436182
],
[
0,
0,
0.00134752
],
[
0,
0,
0.00301431
]
] | [
[
-0.000047363186439525914,
0,
0
],
[
0,
-0.000047363186439525914,
0
],
[
0,
0,
-0.0001012981764263677
]
] | false | null | null | null | null | null | 0.004362 | 0.002908 | null | CO_1698729712873417883206554 | 1698729712873417883206554840273847489386140259672102756871497609637831354206129933846537393908234644882815066596914570725716878451114644695780875740865663 | 2920439004704932033049170961102815452635137588958341428321339173078928934155884739726268956260534887294134679022447295474503698415287025896728453264216184 | [
[
3.13523291,
0,
0
],
[
0,
3.13523291,
0
],
[
-1.56761646,
-1.56761646,
4.96249722
]
] | [
[
1.5676164375236623,
1.5676164375236623,
1.7866709497286732
],
[
-4.5226399014719476e-11,
-4.5226399014719476e-11,
0.0448871768541216
],
[
-3.1546003587124005e-9,
-3.1546003587124005e-9,
3.130939143042178
]
] | [
true,
true,
true
] | CrHfW | CrHfW | ABC | [
"Cr",
"Hf",
"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
72,
74
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003156115_0_0__id_337011"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002846908345486737849659 | 10028469083454867378496597860436049697000665815185761971518916098297881696857540981447381526339445509889210935062001091409292870408192989410020696492531892 | 2025-04-16T18:41:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.18369 | [
[
0,
0,
0
],
[
0.33530059,
0,
0
],
[
-0.33530059,
0,
0
],
[
0,
0,
0.33530059
],
[
0,
0,
-0.33530059
],
[
0,
0.33530059,
0
],
[
0,
-0.33530059,
0
],
[
0.15768791,
0,
0
],
[
-0.15768791,... | [
[
0.04497575333736888,
0,
0
],
[
0,
0.04497575333736888,
0
],
[
0,
0,
0.04497575333736888
]
] | false | null | null | null | null | null | 0.335301 | 0.211281 | null | CO_2037832928355366719522363 | 2037832928355366719522363227550836228809019994209255390998042104254995594038493406183543594633687420674021442642771298835589681467148027408846249356691424 | 11634794516055337592663905482655600437325090119459295134499096542132905899605900381858077368857515315764602132211151760376489628851830987382022694259306977 | [
[
4.78602566,
0,
0
],
[
0,
4.78602566,
0
],
[
0,
0,
4.78602566
]
] | [
[
2.39301283,
2.39301283,
2.39301283
],
[
1.2039816127578409,
0,
2.39301283
],
[
3.5820461052331933,
0,
2.39301283
],
[
0,
2.39301283,
1.2039806555527088
],
[
0,
2.39301283,
3.582045004447291
],
[
2.39301283,
1.2039806555527088,... | [
true,
true,
true
] | C6B6BeGa | B6BeC6Ga | A6B6CD | [
"B",
"Be",
"C",
"Ga"
] | [
0.42857142857142855,
0.07142857142857142,
0.42857142857142855,
0.07142857142857142
] | [
4,
6,
6,
6,
6,
6,
6,
5,
5,
5,
5,
5,
5,
31
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm006238840_2_6__id_548777",
"alexandria_3d__file_alex_go_aao_008__id_agm006238840__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002824792429220320667450 | 10028247924292203206674509778545141089153669869827135732487785638032632756450604020316641120568783602513161108798242633657494128192312835999488741043488394 | 2025-04-16T20:38:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.865271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00001672306264625279,
0,
0
],
[
0,
-0.00001672306264625279,
0
],
[
0,
0,
-0.00001672306264625279
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_4219184939553359707128209 | 4219184939553359707128209320636665345161002686761006171026401160563259347372707606470428260192045155845594719666780697951770233317426114556780663764534848 | 12613255436832111761367598600219241077032246193623336453451015547949247982439896511857522748832854007060226487550504857877800071208450694546454225837178547 | [
[
4.76198102,
0,
0
],
[
2.38099051,
4.12399653,
0
],
[
2.38099051,
1.37466551,
3.88814122
]
] | [
[
7.1429715300000005,
4.12399653,
2.916105915
],
[
2.38099051,
1.37466551,
0.972035305
],
[
0,
0,
0
],
[
4.76198102,
2.74933102,
1.94407061
]
] | [
true,
true,
true
] | GaIrMgY | GaIrMgY | ABCD | [
"Ga",
"Ir",
"Mg",
"Y"
] | [
0.25,
0.25,
0.25,
0.25
] | [
39,
12,
77,
31
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm001318041_0_0__id_333580",
"alexandria_3d__file_alex_go_aae_015__id_agm001318041__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aae_015__id_agm001318041__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002813320394248139750519 | 10028133203942481397505196927854062119024295412138083569933795565156901518501782849437355046114855624054837204209391110742234958444752042649932677084167595 | 2025-04-16T20:35:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.107505 | [
[
0,
0,
-0.10198755
],
[
0,
0,
0.10198755
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00514267945433248,
0,
0
],
[
0,
-0.00514267945433248,
0
],
[
0,
0,
-0.003958419195277775
]
] | false | null | null | null | null | null | 0.101988 | 0.040795 | null | CO_1308409168352609304936318 | 13084091683526093049363184327518199476749168356326464616989030854446427073791506317667770051721501741870871159315314576351324484033053610424861470148629995 | 8967560732861983192723692375653790159668329539301545932332886537569111928166803087384636285737222322363667707420920538314717710569530137630332383032084153 | [
[
-2.51045459,
2.51045459,
4.92172359
],
[
2.51045459,
-2.51045459,
4.92172359
],
[
2.51045459,
2.51045459,
-4.92172359
]
] | [
[
0,
0,
6.4128419443744535
],
[
0,
0,
3.430605235625547
],
[
0,
0,
0
],
[
2.51045459,
0,
2.460861795
],
[
0,
2.51045459,
2.460861795
]
] | [
true,
true,
true
] | Co2ScSr2 | Co2ScSr2 | A2B2C | [
"Co",
"Sc",
"Sr"
] | [
0.4,
0.2,
0.4
] | [
38,
38,
21,
27,
27
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005413449_2_7__id_453594"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002840931331744489719400 | 10028409313317444897194009102762009935830335772351431669195798900155844216222811735162992664855871189080068324502728983801793143285937910177644040411986606 | 2025-04-16T17:54:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.902773 | [
[
-0.11702454,
0.06222731,
-0.14595068
],
[
-0.11702455,
-0.15866109,
-0.00070549
],
[
0.13549263,
-0.07943483,
-0.12080423
],
[
0,
0.03434635,
-0.02258444
],
[
0,
-0.03434635,
0.02258444
],
[
-0.13549263,
0.07943483,
0.1208... | [
[
0.01642977146106163,
0.004340954804675178,
0.006601709741413299
],
[
0.004340954804675178,
0.004401098935321576,
0.0010769458420498256
],
[
0.006601709741413299,
0.0010769458420498256,
0.005330768729939016
]
] | false | null | null | null | null | null | 0.347123 | 0.178305 | null | CO_1213447657031155749806322 | 12134476570311557498063224595423977664968193052384638232848041884064230044824263414313738900637996267405867978676660799913012765545496358613026744814383945 | 12652566943265460871449117552421095392092394514250007425970862797257418767121082981601859275910049524696920100043557901178267446964929674637630282531191283 | [
[
3.43871045,
0,
0
],
[
-0.49960465,
5.41364658,
0
],
[
-0.49960483,
-2.14534823,
4.97041744
]
] | [
[
2.464469127069408,
3.5912775648572235,
3.5474107352275377
],
[
2.4644691196063633,
1.8338049975665314,
4.703036915474013
],
[
0.5037803182761031,
2.0786704662664834,
3.161235245718575
],
[
1.2197505370103294,
3.6084864524250464,
1.1869831024543775
],
... | [
true,
true,
true
] | H8Mg2Tm | H8Mg2Tm | A8B2C | [
"H",
"Mg",
"Tm"
] | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
1,
1,
1,
1,
1,
1,
1,
1,
12,
12,
69
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006433515_2_12__id_543161"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.