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_1000463437808898682791694 | 10004634378088986827916941818533586970714893333306505972148232241088092317676890344688241740121983434016399894602137260356120544532148428259169078273565362 | 2025-04-25T21:41:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.964761 | [
[
0.00206881,
-0.01032857,
-0.00000398
],
[
0.00846436,
0.0011161,
0.00028839
],
[
0.00206881,
0.01032857,
-0.00000398
],
[
0.00846436,
-0.0011161,
0.00028839
],
[
-0.01053317,
0.00026031,
-0.00028441
],
[
-0.01053317,
-0.000260... | [
[
-0.10542753,
0,
-0.00113488
],
[
0,
-0.10667748,
0
],
[
-0.00113486,
0,
0.07221186
]
] | false | null | null | null | null | null | 0.01054 | 0.009872 | null | CO_1739646191182971428625853 | 1739646191182971428625853290497228587789546073230940992317653194001921267680371505292361734007935842771137743836235560963503613599082029745574647956043891 | 13343233145827368545014037477311169836650563400288194966361173066428242127986512620730956683051450686770444008103533096027167029649114844889068980741590435 | [
[
16.76500159,
0,
0
],
[
-8.38250079,
14.51891727,
0
],
[
0,
0,
5.87861696
]
] | [
[
5.391831142939035,
8.567428545588498,
5.499386674476364
],
[
2.9413497048325965,
6.094223328957836,
5.511491511017209
],
[
5.391831142038161,
5.951488724411502,
2.5600781944763646
],
[
2.9413495379851433,
8.424693941042165,
2.5721830310172096
],
[
... | [
true,
true,
true
] | As4Cr2 | As2Cr | A2B | [
"As",
"Cr"
] | [
0.6666666666666666,
0.3333333333333333
] | [
33,
33,
33,
33,
24,
24
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000009883__trajectory_0__frame_14"
] | [
"alexandria_id:agm1000009883"
] | data/MD/5076/MD_1069748126453424918745076.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1069748126453424918745076189865234596026768123571056277719461280407715683299094922154078909207255237344794380937559889945756006512... |
PO_1000461279418503657849625 | 10004612794185036578496252127695733864259588756700003603695042467794593137070207174562550055923005829189767969465062111992053189450199286774250525828476216 | 2025-04-25T21:42:00 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.418818 | [
[
0.00362465,
0.00943379,
-0.00007107
],
[
-0.00102159,
0.00240401,
0.00001838
],
[
0.00266887,
-0.00241548,
-0.00059943
],
[
0.00102163,
-0.00269594,
0.00030094
],
[
-0.00629356,
-0.00672638,
0.00035117
]
] | [
[
-0.12741336,
-0.00094477,
-0.00260791
],
[
-0.00094479,
-0.10189221,
0.00104404
],
[
-0.00260789,
0.00104405,
0.03304959
]
] | false | null | null | null | null | null | 0.010106 | 0.005697 | null | CO_9367308890393363571910311 | 9367308890393363571910311935849249305295494054364826944899722139266676943926574431146715188741331942516878005182741946438043592200369324007587203494229621 | 10684903490972706783799434879181306380982539365810730406572173352208278122211451648559158117161886765685785567763466343808752562086443852359612237793142783 | [
[
18.40359229,
0,
0
],
[
-9.20179615,
15.93797845,
0
],
[
0,
0,
3.57878886
]
] | [
[
5.335810836565962,
10.403422196063566,
0.5757021562670088
],
[
2.165439268293846,
8.667508903580176,
0.5755214632174674
],
[
6.21232783804507,
4.968272388758061,
0.575466564596355
],
[
4.999464760465716,
7.257441524075224,
2.365948409591466
],
[
... | [
true,
true,
true
] | Cl4Fe | Cl4Fe | A4B | [
"Cl",
"Fe"
] | [
0.8,
0.2
] | [
17,
17,
17,
17,
26
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000015207__trajectory_1__frame_19"
] | [
"alexandria_id:agm1000015207"
] | data/MD/6883/MD_6312730633231191976456883.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6312730633231191976456883419499874790611341564129741126031100804215823779032675690050698614452490144302360146668836550466573328808... |
PO_1000439086246215425663130 | 10004390862462154256631302415074254393760467170777368538602422579559458275782149951617931951463692936536026235163773330304117260551294703713656550651257208 | 2025-04-25T21:46:15 | DS_xnio123pebli_0 | 1 | VASP | PBE | -144.729408 | [
[
-0.00082582,
0.00591675,
0.00046869
],
[
0.00832557,
0.00009023,
0.00016647
],
[
0.00186791,
-0.00335169,
-0.00247244
],
[
0.00037578,
-0.00260496,
-0.00296541
],
[
-0.00244902,
-0.00071039,
0.00341945
],
[
-0.00307107,
0.0069... | [
[
-0.64058654,
-0.01734793,
-0.02754348
],
[
-0.01734784,
-0.63410777,
0.07523735
],
[
-0.02754349,
0.07523732,
0.02123728
]
] | false | null | null | null | null | null | 0.008682 | 0.005294 | null | CO_6545534749920070921593331 | 6545534749920070921593331943900472602804838813175186249624938504356958561598428578982082319366783498944149664770409332341321604033130904615529198964519496 | 921833394284870479143024857471461099178199709327566343529454354599880986943540141748134060459376599590858686507296473312080180610038088374699811284442489 | [
[
21.2811418,
0,
0
],
[
-10.6405709,
18.43000942,
0
],
[
0,
0,
4.60364785
]
] | [
[
3.1737576556518405,
13.304308094236635,
0.092287210770939
],
[
4.154079411388545,
4.174696252682887,
4.307379356029594
],
[
10.029397043805837,
10.200985333457282,
4.299393638286591
],
[
6.581927939476355,
5.968002332982705,
1.9509809811905054
],
[
... | [
true,
true,
true
] | O14Pb14 | OPb | AB | [
"O",
"Pb"
] | [
0.5,
0.5
] | [
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 28 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000020027__trajectory_0__frame_109"
] | [
"alexandria_id:agm1000020027"
] | data/MD/4603/MD_1204640956009469336054603.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12046409560094693360546031378026804631473136040283839797599423036369156139992571846141701746455622146570388424255909592355935607097796... |
PO_1000458801041966569235022 | 10004588010419665692350228306860146298104621705997098740186476141950499987215804305081077111050739065922387023640158504796432255411444777299608578393962138 | 2025-04-25T21:46:12 | DS_xnio123pebli_0 | 1 | VASP | PBE | -58.824565 | [
[
-0.00018517,
-0.00016756,
0.00053209
],
[
0.00077523,
0.00110151,
0.0002579
],
[
0.0010784,
-0.00076934,
-0.00059107
],
[
-0.0010854,
-0.00090562,
-0.00014255
],
[
-0.00556092,
-0.00156098,
-0.0021689
],
[
-0.0003784,
-0.00011... | [
[
-0.46486609,
-0.00179891,
0.00084981
],
[
-0.00179892,
-0.4490118,
-0.00142136
],
[
0.0008498,
-0.00142136,
0.01062605
]
] | false | null | null | null | null | null | 0.00617 | 0.002618 | null | CO_6537211395886961747559908 | 6537211395886961747559908679641864733258692904409350841978868262157793615378155441310369033595065327587092306246419618264286588321621989143851795619131169 | 12323176921562107198951034494860807672607992647335068474849344017512683497753485460307800407268975456020925825716880942076649694965769427304548803850934065 | [
[
17.73871296,
0,
0
],
[
-8.86935648,
15.36217605,
0
],
[
0,
0,
4.76742716
]
] | [
[
6.853493484412551,
8.964656517490011,
0.5455870339496096
],
[
2.015653501387392,
6.397281418781214,
0.5452331001572512
],
[
3.151557130007749,
10.098723077853112,
3.9629494278338497
],
[
5.7176500787226905,
5.26369584815024,
3.963241385073128
],
[
... | [
true,
true,
true
] | As5Sc5 | AsSc | AB | [
"As",
"Sc"
] | [
0.5,
0.5
] | [
33,
33,
33,
33,
33,
21,
21,
21,
21,
21
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000011446__trajectory_0__frame_18"
] | [
"alexandria_id:agm1000011446"
] | data/MD/0067/MD_2788398528373549518770067.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 278.33, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2788398528373549518770067123034978153795510820742509486844749472044279515192226421841667964010895764235749378955355882538225404646270... |
PO_1000400948499002313780711 | 10004009484990023137807111114828162187648666706986859878982100969113385527381349197998070227556638183584376146834986982830051942242867666848825092840923583 | 2025-04-25T21:50:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -159.602624 | [
[
-0.14998186,
0.13391776,
0.2440711
],
[
-0.18574182,
0.07527527,
-0.05080549
],
[
-0.11798822,
-0.02759935,
0.00871199
],
[
0.15868612,
-0.08275698,
-0.06035467
],
[
0.22384856,
0.10802471,
-0.07160541
],
[
-0.09428231,
-0.046... | [
[
-0.71857254,
0.04261759,
-0.37854225
],
[
0.04261758,
-0.13312338,
0.18442137
],
[
-0.37854224,
0.18442137,
0.0038001
]
] | false | null | null | null | null | null | 0.316227 | 0.163719 | null | CO_3837653437574863394171109 | 3837653437574863394171109700196092979286990064997685487668888636647877784988050300200961807837335942686539937034824220336571437472140983265298802473823207 | 4263847694024493435074418624278741192851102019347429835624361674873227636519929898476922995106247819900654429759143851405565763187044075078405022755775547 | [
[
17.60978322,
0,
0
],
[
-8.80489161,
15.25051962,
0
],
[
0,
0,
6.13714779
]
] | [
[
6.041946207217809,
8.867826092068348,
0.7123445129042226
],
[
3.624306024808381,
9.096334845382954,
1.5720380778432375
],
[
4.528289278091345,
5.227266427394042,
3.726215432049881
],
[
2.9615679967478092,
8.087821033016278,
5.4675802405072025
],
[
... | [
true,
true,
true
] | Cr9N9 | CrN | AB | [
"Cr",
"N"
] | [
0.5,
0.5
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000018543__trajectory_0__frame_14"
] | [
"alexandria_id:agm1000018543"
] | data/MD/5257/MD_1301650015739833034695257.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13016500157398330346952579677135394819237436499340318525212684716772884062307946767534653247546188803630456267657096435084665444507606... |
PO_1000400585684033173090245 | 1000400585684033173090245993288701501852368868137352173150734439787510925926915726025133894102490643399003343315832514616641459191735649281577936660722753 | 2025-04-25T18:52:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -50.185068 | [
[
0.03454489,
0.04336287,
0.17017036
],
[
-0.03454489,
-0.04336287,
0.17017036
],
[
-0.03454489,
-0.04336287,
-0.17017036
],
[
0.03454489,
0.04336287,
-0.17017036
],
[
-0.03369191,
0.02724648,
0
],
[
0.03369191,
-0.02724648,
... | [
[
0.00133074,
0.44457701,
0
],
[
0.44457699,
0.44090282,
0
],
[
0,
0,
0.29823239
]
] | false | null | null | null | null | null | 0.178974 | 0.133759 | null | CO_1129367396170984116876878 | 11293673961709841168768787801301055324279690887395429948901616369293693537578994758720356190028100320782731758260388690154135684372704252093877575807214584 | 4892595129148056010962083831508801051612226212563570808113025330273113251532712483925800818686323378299787583921861603723877543545129216956487195644008832 | [
[
17.08818705,
0,
0
],
[
-8.54409352,
14.79880409,
0
],
[
0,
0,
3.69515249
]
] | [
[
5.554119441397248,
9.491443864465305,
3.347286030893163
],
[
2.9899740886027493,
5.307360225534697,
1.499709785893163
],
[
2.9899740886027493,
5.307360225534697,
0.347866459106837
],
[
5.554119441397248,
9.491443864465305,
2.1954427041068367
],
[
... | [
true,
true,
true
] | N4Re2 | N2Re | A2B | [
"N",
"Re"
] | [
0.6666666666666666,
0.3333333333333333
] | [
7,
7,
7,
7,
75,
75
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000006233__trajectory_0__frame_63"
] | [
"alexandria_id:agm1000006233"
] | data/MD/6727/MD_9896499142795564955986727.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9896499142795564955986727993809924664829360260945533409695074820854768694688280149828609521576524906269081676052354143437942852955901... |
PO_1000447859739456740355920 | 10004478597394567403559207001555351818067348816907138189436104598885314680927644227836836558689753545460389037231708300733058575855210674803139406113195780 | 2025-04-25T19:09:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -15.62941 | [
[
0.00672765,
0.00738928,
-0.00588021
],
[
-0.00672765,
-0.00738928,
-0.00588021
],
[
-0.00672765,
-0.00738928,
0.00588021
],
[
0.00672765,
0.00738928,
0.00588021
],
[
0.00638753,
0.00404498,
0
],
[
-0.00638753,
-0.00404498,
... | [
[
-0.26050996,
0.00552484,
0
],
[
0.00552484,
-0.23181673,
0
],
[
0,
0,
-0.00800908
]
] | false | null | null | null | null | null | 0.014243 | 0.008999 | null | CO_6115439792812380053879950 | 6115439792812380053879950805566132927336757382836429835575821073768083858011779610590541412608076174269110987934708939449054015460419966783775013666088325 | 11979680442921161427878070475237355266909070961396125126035593703583567669797548469278910561501972804751840314228235668612649857186674182752815066727563728 | [
[
19.92590921,
0,
0
],
[
-9.9629546,
17.25634357,
0
],
[
0,
0,
13.43621018
]
] | [
[
6.317172271820065,
9.673716558126166,
5.041448254546041
],
[
3.6457823381799344,
7.582627011873834,
11.75955334454604
],
[
3.6457823381799344,
7.582627011873834,
8.39476192545396
],
[
6.317172271820065,
9.673716558126166,
1.676656835453959
],
[
6... | [
true,
true,
true
] | Hg6P4 | Hg3P2 | A3B2 | [
"Hg",
"P"
] | [
0.6,
0.4
] | [
80,
80,
80,
80,
80,
80,
15,
15,
15,
15
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000007526__trajectory_0__frame_47"
] | [
"alexandria_id:agm1000007526"
] | data/MD/7118/MD_9307097249532366255237118.json | null | null | null | {"input": {"ENAUG": 352.362, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "93070972495323662552371188190624647180034641958693265545646066078480610982805167618487302800393550307978004357364287676947021196155638... |
PO_1000437512270558131015658 | 10004375122705581310156588172593190971580206682501104802081212563131745525671848164516132803491719967605184860614455182249239500115141865998910793571099506 | 2025-04-25T19:09:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -7.686679 | [
[
-0.0395436,
-0.01771367,
0.04843033
],
[
0.0395436,
0.01771367,
0.04843033
],
[
0.0395436,
0.01771367,
-0.04843033
],
[
-0.0395436,
-0.01771367,
-0.04843033
],
[
-0.03250783,
-0.02397177,
0
],
[
0.03250783,
0.02397177,
0
... | [
[
-0.73478855,
-0.28226435,
0
],
[
-0.28226436,
-0.39673988,
0
],
[
0,
0,
-0.14202953
]
] | false | null | null | null | null | null | 0.064984 | 0.04259 | null | CO_7956619042427230016904054 | 7956619042427230016904054225215557226371992758568893342820248103808532874791735568518625521659026456323236107286554553203747670066918305690647538110715624 | 12271061285758781560561479587932980585123586991414536459635023371951154865376435857521778460841597179148851984533746873797163344020924533982380883787729741 | [
[
21.61472657,
0,
0
],
[
-10.80736328,
18.7189023,
0
],
[
0,
0,
7.85757048
]
] | [
[
8.79657391470116,
11.214704955580874,
7.813321986204566
],
[
2.010789375298838,
7.504197344419126,
3.8845367462045663
],
[
2.010789375298838,
7.504197344419126,
0.0442484937954336
],
[
8.79657391470116,
11.214704955580874,
3.9730337337954333
],
[
... | [
true,
true,
true
] | Rb4Tl4 | RbTl | AB | [
"Rb",
"Tl"
] | [
0.5,
0.5
] | [
37,
37,
37,
37,
81,
81,
81,
81
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000006848__trajectory_0__frame_25"
] | [
"alexandria_id:agm1000006848"
] | data/MD/6568/MD_8963621816337972360356568.json | null | null | null | {"input": {"ENAUG": 423.861, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8963621816337972360356568375644020782655837585040758996163113268246507580049951683224268591022744283026229757627334089878800153444... |
PO_1000407150832154133573151 | 10004071508321541335731514292276028844686067842355745535739323320922046463440691673837322318686057748180144588983591003004660476523079880179865115804605569 | 2025-04-25T19:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.892599 | [
[
0.00472479,
0.00071011,
0
],
[
-0.00354106,
0.00155262,
0
],
[
-0.00415445,
-0.00392781,
0
],
[
0.00297073,
0.00166509,
0
]
] | [
[
-0.39113084,
0.0132313,
0
],
[
0.01323133,
-0.45198527,
0
],
[
0,
0,
0.01275691
]
] | false | null | null | null | null | null | 0.005717 | 0.004442 | null | CO_6226471000099009785160903 | 6226471000099009785160903686747869876216398852109422586261231596712323464010393316342326400404642704221706791677015907744677244025138451658602946106697528 | 12979196852489949330359835277244724015662863777681272980206876209003419421515942540929873378684785537706841534284779971756354283122407109301976658660950597 | [
[
17.16452572,
0,
0
],
[
-8.58226286,
14.86491532,
0
],
[
0,
0,
3.06696216
]
] | [
[
6.3923858061596475,
7.956136586142191,
1.53348108
],
[
2.707154581684331,
8.03624777697796,
0
],
[
3.168567328425827,
6.369038564010665,
1.53348108
],
[
4.896417917907565,
7.368407861518337,
0
]
] | [
true,
true,
true
] | S2V2 | SV | AB | [
"S",
"V"
] | [
0.5,
0.5
] | [
16,
16,
23,
23
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005961__trajectory_1__frame_6"
] | [
"alexandria_id:agm1000005961"
] | data/MD/0437/MD_1154658410393699839240437.json | null | null | null | {"input": {"ENAUG": 526.568, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1154658410393699839240437373462367400477608240966555775698695066518536963079864499476374212736912352782050368378917467749617574243616... |
PO_1000453525146816837039356 | 10004535251468168370393564253578549723535297445809710670291953549776644668307985522467459836088737432680650264410331251927642215734173321181771427937044824 | 2025-04-25T19:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.898496 | [
[
-0.00088418,
0.00008822,
0.00008557
],
[
-0.00011278,
-0.00158238,
0.00198091
],
[
0.00202194,
0.00177294,
0.00061155
],
[
-0.00010822,
-0.00053132,
-0.00013248
],
[
-0.00078477,
0.00179512,
-0.00063499
],
[
-0.00168871,
-0.00... | [
[
-0.07928915,
-0.00556887,
0.00037881
],
[
-0.00556887,
-0.07636739,
-0.00510478
],
[
0.00037881,
-0.00510478,
-0.03620329
]
] | false | null | null | null | null | null | 0.002758 | 0.001764 | null | CO_3529256095882937237755303 | 3529256095882937237755303422381277796987001431149689219298044522427799796013855735552104747351379728740391018051416073841939936957905915257752672727156245 | 4987149925784589799963980010178688176784893972955691861502159364774911799303048968239020482187207208834849472794049464694188982083769110115990339461326774 | [
[
18.43217335,
0,
0
],
[
-9.21608668,
15.96273037,
0
],
[
0,
0,
9.19682267
]
] | [
[
4.362959111610153,
11.154021537331676,
8.611786385080237
],
[
4.853515647798863,
4.811472779431889,
8.860221535388348
],
[
1.5578070169996892,
7.749495512091794,
8.652527573762523
],
[
7.656712457462335,
8.209698314994732,
8.65433245021151
],
[
6... | [
true,
true,
true
] | Ca4S4 | CaS | AB | [
"Ca",
"S"
] | [
0.5,
0.5
] | [
20,
20,
20,
20,
16,
16,
16,
16
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011546__trajectory_1__frame_19",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011546__trajectory_1__frame_20",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011546__trajectory_1__frame_21",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011546__trajectory_... | [
"alexandria_id:agm1000011546"
] | data/MD/0245/MD_6635442788098274914490245.json | null | null | null | {"input": {"ENAUG": 420.852, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "66354427880982749144902457220969442512730928841438071623230859166839944001588850981862562215340045713122234974684004092986167990451135... |
PO_1000442419584434606478374 | 10004424195844346064783745575010931382794044866429476116008318122615604880651231117825291462754673334568301179483856501707896495733102544598786122228890649 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.598028 | [
[
0.00045321,
0.00124835,
-0.0010969
],
[
0.00165016,
0.00058841,
0.00317737
],
[
0.00165016,
0.00058841,
-0.00317737
],
[
0.00045321,
0.00124835,
0.0010969
],
[
0.00104038,
0.00174774,
0
],
[
0.00279249,
-0.00102665,
0
],... | [
[
-0.25312928,
-0.00330662,
0
],
[
-0.00330661,
-0.22317633,
0
],
[
0,
0,
-0.01135544
]
] | false | null | null | null | null | null | 0.00466 | 0.002983 | null | CO_5899212826943293622146206 | 5899212826943293622146206586031408065205155660012411334627073570081215507768105062445671147498023899844265757847923897222485351822028942280995939912216966 | 8730322686434519845499830015388393703938939358759597944692862644620016477208914942398389613679555256131482954260395211483272142769867954045280358520004580 | [
[
17.93779871,
0,
0
],
[
-8.96889936,
15.53458937,
0
],
[
0,
0,
6.71575317
]
] | [
[
5.010029956933327,
9.719911322906595,
3.3706115334212075
],
[
1.5598435285790835,
7.489192912639324,
0.41208956118886714
],
[
1.5598435285790835,
7.489192912639324,
2.9457870238111328
],
[
5.010029956933327,
9.719911322906595,
6.703018221578793
],
[
... | [
true,
true,
true
] | Se6Ti4 | Se3Ti2 | A3B2 | [
"Se",
"Ti"
] | [
0.6,
0.4
] | [
34,
34,
34,
34,
34,
34,
22,
22,
22,
22
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000008699__trajectory_2__frame_0"
] | [
"alexandria_id:agm1000008699"
] | data/MD/0575/MD_3992812338598067647330575.json | null | null | null | {"input": {"ENAUG": 482.848, "ENMAX": 277.9225, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "39928123385980676473305752983185166636583599459802142055053057924412343498160725779993068275983125682561667682391214597314458865017... |
PO_1000435211976682407640668 | 10004352119766824076406680371826917523216758102497250475490389078501141232602583549964952009264291007763547265987349851891956929316841088980226397637612104 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -42.623238 | [
[
-0.0175747,
0.02124226,
0.00176629
],
[
0.01018362,
0.02630749,
0.00047982
],
[
-0.018805,
0.00036165,
-0.00797535
],
[
-0.0090424,
0.00897056,
-0.00076703
],
[
-0.01540788,
-0.00579506,
0.00534447
],
[
-0.02336884,
0.00793195... | [
[
-0.970983,
0.02569891,
0.09406734
],
[
0.02569895,
-0.78947451,
-0.0180427
],
[
0.09406732,
-0.01804269,
-0.0365994
]
] | false | null | null | null | null | null | 0.028214 | 0.021119 | null | CO_1916558061511597820329702 | 1916558061511597820329702556096252981103623819530508256506774726579370832916555814301220262260955108858638493987996551512809389273690027819140278855159918 | 8755391508094806172766394247930071267936115587388155043673992013514338855454249115597478962931905703352272206291682877314544549968721126542176861122632385 | [
[
20.04781318,
0,
0
],
[
-10.02390659,
17.3619155,
0
],
[
0,
0,
3.89400221
]
] | [
[
8.174810975768189,
11.554212744781209,
0.8225350322011067
],
[
1.0570844012442144,
10.015232588658384,
0.9133122453607593
],
[
5.033867058391728,
5.395491122462294,
0.8772938152388782
],
[
1.4940738023414188,
6.3241956082812445,
0.8981895762580475
],
... | [
true,
true,
true
] | Cl7In7 | ClIn | AB | [
"Cl",
"In"
] | [
0.5,
0.5
] | [
17,
17,
17,
17,
17,
17,
17,
49,
49,
49,
49,
49,
49,
49
] | 14 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000016577__trajectory_0__frame_55"
] | [
"alexandria_id:agm1000016577"
] | data/MD/7447/MD_8400309024894472724177447.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8400309024894472724177447630537739308766880815269933131418949233086402464574367051019119201004736536336122888869921777528993084681945... |
PO_1000430101120323883596564 | 10004301011203238835965643068367812073919871323410772581963053466692758918726854441988870437706861357841925876503858261270320619944148943063966778433693897 | 2025-04-25T16:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.493866 | [
[
0.0033272,
-0.00420268,
0
],
[
-0.00591336,
0.00654395,
0
],
[
0.00272784,
-0.00085035,
0.0013165
],
[
0.00272784,
-0.00085035,
-0.0013165
],
[
-0.00286952,
-0.00064058,
0
]
] | [
[
-0.48508538,
-0.00081169,
0
],
[
-0.00081171,
-0.47829996,
0
],
[
0,
0,
0.01152232
]
] | false | null | null | null | null | null | 0.00882 | 0.004682 | null | CO_4586272319716712567401343 | 4586272319716712567401343653989228103202235916527598778976327613863440089429657879502495029906665902485445188816758704461192194672742676158863837360080471 | 8666601112894207648277372141915174754317980444934157604133143908840755615225863080603320998588794117526396433592897882938526875498571586132718930655493367 | [
[
16.9326706,
0,
0
],
[
-8.4663353,
14.6641229,
0
],
[
0,
0,
6.2526746
]
] | [
[
4.040516444238559,
6.360043464718195,
3.1263373
],
[
4.604893869552567,
6.255807653037957,
0
],
[
3.7367322268150804,
7.83052578202909,
4.863801255330872
],
[
3.7367322268150804,
7.83052578202909,
1.388873344669128
],
[
5.046963397915363,
8.3... | [
true,
true,
true
] | Cr2S3 | Cr2S3 | A3B2 | [
"Cr",
"S"
] | [
0.4,
0.6
] | [
24,
24,
16,
16,
16
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000003084__trajectory_0__frame_54"
] | [
"alexandria_id:agm1000003084"
] | data/MD/9966/MD_4470016738813004565349966.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "44700167388130045653499664906897707867458981491247858463260783811818446160471340597636459337214569640945709649581629529573666383958709... |
PO_1000449713590976074585346 | 1000449713590976074585346182551844471541070826981978784294625841477855214393275403068973126607706288582194050808667619324216865971236120167483928860446555 | 2025-04-25T16:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.687128 | [
[
0.00099599,
-0.00176962,
-0.0000776
],
[
-0.00213817,
-0.00023553,
0.00062191
],
[
0.0006645,
-0.00026082,
0.0001314
],
[
-0.00151163,
-0.00202433,
0.00003664
],
[
-0.00077438,
0.00032723,
0.00036522
],
[
0.0027637,
0.00396307... | [
[
-0.47945892,
-0.01442764,
0.01136338
],
[
-0.0144277,
-0.4887109,
0.0060804
],
[
0.01136337,
0.00608039,
-0.01010321
]
] | false | null | null | null | null | null | 0.00495 | 0.002232 | null | CO_7657314131317790453239589 | 7657314131317790453239589137796669649195293944409228403418759702890738908356073510092186412414547727613099244256839302799472983232603145943132456200171041 | 13100637546501768255800121051268345231861466780720057879893750270612330148143072559421112766875206412896305070148148636887262594381552783529791972508194258 | [
[
17.92828277,
0,
0
],
[
-8.96414139,
15.52634833,
0
],
[
0,
0,
2.80894973
]
] | [
[
3.4327438072077143,
8.473604746044227,
0.0246740391442984
],
[
3.9850212418504616,
6.470053239053918,
1.540863587677134
],
[
5.589062101178426,
8.03179691482868,
0.6632161769987752
],
[
7.002200095827256,
8.924628551838016,
2.041942017792806
],
[
... | [
true,
true,
true
] | Cr3S3 | CrS | AB | [
"Cr",
"S"
] | [
0.5,
0.5
] | [
24,
24,
24,
16,
16,
16
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000016103__trajectory_2__frame_39"
] | [
"alexandria_id:agm1000016103"
] | data/MD/0699/MD_5583817092759869664600699.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5583817092759869664600699545115869129059650442543972004953699007960386809788900192939590481837690386825392630642958741833597330654200... |
PO_1000494099643175528965027 | 10004940996431755289650272325826561117782553413789773184857198352457145587930723572156381151218572201249903783886850869227519977547926095365653321821040611 | 2025-04-25T16:56:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -22.007012 | [
[
0.02893446,
-0.02072992,
-0.03424793
],
[
-0.02893446,
0.02072992,
-0.03424793
],
[
0.02893446,
0.02072992,
-0.03424793
],
[
-0.02893446,
-0.02072992,
-0.03424793
],
[
0,
-0.03214583,
-0.11032456
],
[
0,
0.03214583,
-0.110... | [
[
-1.98117699,
0,
0
],
[
0,
-0.81196512,
0
],
[
0,
0,
-0.27815632
]
] | false | null | null | null | null | null | 0.114912 | 0.083308 | null | CO_1107096060405312654493565 | 11070960604053126544935657278660517484565073926120772958937717310835017414550821952070427638662572006200578132325155757457637720727490278436906886532785757 | 2267896316735962976286527332179694110142514856285476611775823119450231130633072363353756035113618934008168379641528477745354013900039497253063460381321433 | [
[
19.94185096,
0,
0
],
[
-9.97092548,
17.27014953,
0
],
[
0,
0,
4.89727992
]
] | [
[
7.5021562381135345,
9.55499760276068,
2.468617874732849
],
[
2.4687692418864637,
7.715151927239321,
0.0199779147328488
],
[
7.502156238113535,
7.715151927239321,
0.0199779147328488
],
[
2.4687692418864637,
9.55499760276068,
2.468617874732849
],
[
... | [
true,
true,
true
] | Li6Tl6 | LiTl | AB | [
"Li",
"Tl"
] | [
0.5,
0.5
] | [
3,
3,
3,
3,
3,
3,
81,
81,
81,
81,
81,
81
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000010365__trajectory_0__frame_31"
] | [
"alexandria_id:agm1000010365"
] | data/MD/1043/MD_3374292556253072099891043.json | null | null | null | {"input": {"ENAUG": 428.394, "ENMAX": 339.56125, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3374292556253072099891043282133452135265619283564787594909003912521637077093113986841103639580965158282714893996931421433589667141... |
PO_1000455062004783036493998 | 10004550620047830364939983067661463102577190947041363732784061776121097238219394049261497900334351023563548764768695904424587592947149139794894093147496879 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.800669 | [
[
0.00575354,
-0.71645662,
0.05421702
],
[
0.00575354,
0.71645662,
0.05421702
],
[
0.00413194,
0.76663991,
-0.02330953
],
[
-0.00988548,
-0.74645422,
-0.03090749
],
[
0.00413194,
-0.76663991,
-0.02330953
],
[
-0.00988548,
0.7464... | [
[
-0.26412598,
0,
-0.00013373
],
[
0,
4.92365528,
0
],
[
-0.00013374,
0,
1.54000339
]
] | false | null | null | null | null | null | 0.767005 | 0.744231 | null | CO_1178003548539721479152430 | 11780035485397214791524300541772354446467633728784577354580938098086934247020233459364753361347862596365422335736497807140051232756495251420848581046188948 | 11296852186401725959914293534108102332545301027338749158127647745073348167430094427168288052672813554722992471594743668968034091703199754646056123564042793 | [
[
18.2447905,
0,
0
],
[
-9.12239525,
15.80045206,
0
],
[
0,
0,
3.48631128
]
] | [
[
4.5622322870692535,
10.035969658850746,
1.4569886117513087
],
[
4.56223210462135,
5.764482401149253,
3.2001442517513086
],
[
4.579059639795311,
8.77121773357243,
3.2075199267583896
],
[
4.542301039359389,
4.534911604423211,
1.4662186557282215
],
[
... | [
true,
true,
true
] | Ce2O4 | CeO2 | A2B | [
"Ce",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011026__trajectory_0__frame_21"
] | [
"alexandria_id:agm1000011026"
] | data/MD/0802/MD_7146736747333914675350802.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7146736747333914675350802029038796401939658008253207637444281114023358715594483933038719984838946067270034585829013591901592762793498... |
PO_1000473540597015753233583 | 10004735405970157532335830704064390298161632464312781437790348302327056406526934867562092606883509867031689104742408307419550698643662765235181742316499586 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -29.589669 | [
[
0.00196343,
-0.00224911,
0
],
[
-0.00036669,
-0.00270469,
0
],
[
-0.00060445,
0.0037542,
0.00197319
],
[
-0.00060445,
0.0037542,
-0.00197319
],
[
-0.00184519,
-0.00011995,
0
],
[
0.00145736,
-0.00243465,
0
]
] | [
[
-0.2033348,
0.02326948,
0
],
[
0.02326947,
-0.21274389,
0
],
[
0,
0,
0.00890557
]
] | false | null | null | null | null | null | 0.004284 | 0.003162 | null | CO_3810410952372965542869946 | 381041095237296554286994679699733109401804965092227701318942309865550286760772370151602788933347509111003865752911596602083715611626811611442742927562294 | 3872249811511178621751293541015519535397198258561212716693789202148592456177950714724300979859049784986957026356420261967405070757595581022195467356801599 | [
[
17.22884223,
0,
0
],
[
-8.61442111,
14.92061505,
0
],
[
0,
0,
6.04332449
]
] | [
[
3.756910398557487,
6.560602942235579,
3.021662245
],
[
3.029518069781809,
7.9210850637371975,
0
],
[
4.518298852147593,
8.29695117269865,
1.1123625883880133
],
[
4.518298852147593,
8.29695117269865,
4.930961901611987
],
[
4.604617159697444,
5... | [
true,
true,
true
] | Ge2O4 | GeO2 | A2B | [
"Ge",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
32,
32,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000064__trajectory_0__frame_84"
] | [
"alexandria_id:agm1000000064"
] | data/MD/9826/MD_3088125239903230341779826.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "30881252399032303417798261787402240952647734622262336087994459094409131238016615793271189982711644751800831616035178793476155674614283... |
PO_1000485386282804113375029 | 10004853862828041133750290755161471999815350331718234571417386998415347254179712597562464480326660224083711036776989426095362147599411350126538208793304505 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.197652 | [
[
0.00183154,
0.00126234,
2.8e-7
],
[
-0.00170622,
-0.00127404,
-3e-7
],
[
0.00117588,
-0.00000675,
-0.00103821
],
[
0.00117608,
-0.00000657,
0.00103798
],
[
0.0009846,
0.00137672,
0.00056905
],
[
-0.00222356,
-0.00136398,
0... | [
[
-0.2952648,
0.00421279,
-2e-7
],
[
0.0042128,
-0.30100011,
4.1e-7
],
[
-2e-7,
4.2e-7,
-0.07669277
]
] | false | null | null | null | null | null | 0.00359 | 0.00228 | null | CO_3796228734570472663361671 | 3796228734570472663361671594386314754028323362426746242226413238407035868834665107515847135775763347322263533949237300130708265170742068874754776566384708 | 191216584288018343527153335055093592034555432915214010649082031785230201822490736272068388704388411898993962471821864760367300366901921276178240753203862 | [
[
17.56874609,
0,
0
],
[
-8.78437305,
15.21498043,
0
],
[
0,
0,
6.39576004
]
] | [
[
5.164149667828652,
10.057496132223138,
1.59894001
],
[
3.62150799888516,
5.158365549443369,
4.79682003
],
[
4.3915825065093,
7.607876675502921,
0.0006088123982076
],
[
4.3915825065093,
7.607876675502921,
3.1972712076017924
],
[
6.420333460782284,... | [
true,
true,
true
] | Ag4Se4 | AgSe | AB | [
"Ag",
"Se"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
34,
34,
34,
34
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000006804__trajectory_1__frame_0"
] | [
"alexandria_id:agm1000006804"
] | data/MD/6591/MD_1300021123921877614046591.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13000211239218776140465919060883820531230702850587345960657747053658134522373081195196241317830396303705954955740439264261071887902... |
PO_1000422507410982630520855 | 10004225074109826305208556082621768834389303903631574542713157808260412371539632265632270625895848892679854107635302022556189870048370976860936124064338493 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.882546 | [
[
-0.00394942,
-0.00162536,
0
],
[
-0.00087693,
-0.00476431,
0
],
[
0.00105786,
0.00297673,
-0.00005311
],
[
0.00105786,
0.00297673,
0.00005311
],
[
0.00216384,
-0.00190839,
0
],
[
0.00054679,
0.00234461,
0
]
] | [
[
-0.0663626,
-0.01178173,
0
],
[
-0.01178174,
-0.07012652,
0
],
[
0,
0,
0.00034861
]
] | false | null | null | null | null | null | 0.004844 | 0.003454 | null | CO_5342121687257978520918871 | 5342121687257978520918871089732433873194537679017809671995082158205976320512896555355128167142661430898255369406242677419195094208141679820803928786612673 | 12222548488959833178913570420416728029672871410720064318957133314464275509315569769042633650118017394438473918285148202525200345339651035666758116508024082 | [
[
17.08813269,
0,
0
],
[
-8.54406635,
14.79875701,
0
],
[
0,
0,
5.79238341
]
] | [
[
4.166303681043235,
7.764211225654539,
2.896191705
],
[
4.651639715106278,
7.378592466878894,
0
],
[
3.2812841700169,
6.15464099406974,
4.344433931028771
],
[
3.2812841700169,
6.15464099406974,
1.4479494789712295
],
[
6.357855673339958,
7.4913... | [
true,
true,
true
] | Nb2S4 | NbS2 | A2B | [
"Nb",
"S"
] | [
0.3333333333333333,
0.6666666666666666
] | [
41,
41,
16,
16,
16,
16
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001156__trajectory_1__frame_2"
] | [
"alexandria_id:agm1000001156"
] | data/MD/7086/MD_9361972954929443969217086.json | null | null | null | {"input": {"ENAUG": 355.067, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "93619729549294439692170860127011941584139105997791069678842571189606813916382058099999233644185013605009701627820114767559465319367596... |
PO_1000485694416135240069473 | 10004856944161352400694731255865193785816425953191340589412375479084836248903115369117586665577166115771927274309831930440083388474099568292688939395227183 | 2025-04-25T18:52:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -20.267456 | [
[
0.00203514,
-0.00313414,
0
],
[
-0.00164205,
0.00198211,
0
],
[
-0.00019655,
0.00057602,
-0.00525356
],
[
-0.00019655,
0.00057602,
0.00525356
]
] | [
[
-0.14318365,
-0.00209735,
0
],
[
-0.00209736,
-0.15359187,
0
],
[
0,
0,
0.00213828
]
] | false | null | null | null | null | null | 0.005289 | 0.004222 | null | CO_9604159045018296658676900 | 9604159045018296658676900833589093319795094985703104995051793618378598306904515186641890282856644535282135729348079420460618737628163329728284070749380611 | 8824322982820807808058697938377798599595200073904228987180293069609847432081151171818111553885726955915507910484526484001583902707016301986751572064620999 | [
[
16.00574074,
0,
0
],
[
-8.00287037,
13.86137808,
0
],
[
0,
0,
4.54723304
]
] | [
[
4.248462905830235,
7.9055673841243435,
2.27361652
],
[
3.26472879231465,
7.6153628003658485,
0
],
[
4.246274440898854,
6.100912987754904,
3.410682926419681
],
[
4.246274440898854,
6.100912987754904,
1.136550113580319
]
] | [
true,
true,
true
] | Co2P2 | CoP | AB | [
"Co",
"P"
] | [
0.5,
0.5
] | [
27,
27,
15,
15
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000719__trajectory_1__frame_0"
] | [
"alexandria_id:agm1000000719"
] | data/MD/2036/MD_1015048536207185164062036.json | null | null | null | {"input": {"ENAUG": 477.818, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10150485362071851640620362596817638685986016047945744665156519308831589413587677150301768080475317953888064035368877054872402796363272... |
PO_1000480882442758668581896 | 10004808824427586685818965881125397221037250086411558485256253318791021971890222969997333135765701226706975317662414774720264054668511641678856375958361664 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -76.359752 | [
[
0.06202002,
-0.25955485,
0.0267714
],
[
0.03033229,
0.09676857,
0.0253992
],
[
-0.04894533,
0.14366345,
-0.00011847
],
[
0.04082271,
0.06704183,
0.05855467
],
[
-0.06648276,
-0.06843162,
0.03622744
],
[
0.08030595,
0.08035996,... | [
[
-0.05502565,
0.37264955,
-0.17700604
],
[
0.37264952,
-0.28150943,
-0.10513737
],
[
-0.17700606,
-0.10513737,
-0.21735621
]
] | false | null | null | null | null | null | 0.268201 | 0.098848 | null | CO_1317791120292180818636918 | 13177911202921808186369180669786850245532357087598597326945662128773697139564180956096689282608168485299700712936210775694994340490915290795295412512391532 | 10449857737396396733185657362331728663746274786172735551452297220557742494496578372303946604126324168510629315187429730551517180578208869641560585347486853 | [
[
20.418563,
0,
0
],
[
-10.2092815,
17.68299426,
0
],
[
0,
0,
6.57458498
]
] | [
[
2.094929045692121,
9.24191226666298,
2.7893453893594637
],
[
2.4327059827184385,
11.571380454524427,
2.5015874418002784
],
[
2.281394732071015,
10.38909634245054,
2.6586771565282086
],
[
2.3468440876327694,
10.303524266137718,
5.966601680383196
],
[
... | [
true,
true,
true
] | N6Tl14 | N3Tl7 | A7B3 | [
"N",
"Tl"
] | [
0.3,
0.7
] | [
7,
7,
7,
7,
7,
7,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 20 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019789__trajectory_0__frame_112"
] | [
"alexandria_id:agm1000019789"
] | data/MD/2680/MD_2735075234443329357572680.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27350752344433293575726800067655380003115804874682055421714284330566947408608537909525445315948565535784303752748994040262090203177927... |
PO_1000402872850995065444436 | 10004028728509950654444366122310986891199429906586914399854320405493087464196118098839139221506482357150549225912935481607957448332330785257284325457722273 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.936543 | [
[
0.00060692,
0.00750503,
-0.00139778
],
[
0.00567134,
0.00147077,
-0.00041957
],
[
0.00415084,
0.01173158,
-0.0037175
],
[
0.00179416,
-0.00659292,
-0.00768362
],
[
-0.00641263,
0.00599523,
-0.00995461
],
[
-0.00196289,
-0.0071... | [
[
-0.84043056,
0.01364929,
-0.00102875
],
[
0.01364928,
-0.83888078,
0.00746709
],
[
-0.00102875,
0.00746709,
-0.00951285
]
] | false | null | null | null | null | null | 0.020467 | 0.013378 | null | CO_1109505693348754754387690 | 11095056933487547543876907854516303449135749401165241146813751729379230043573633738492338229947387783753103161120882026855551409421528247291880896091244399 | 775896470575819904509564152405708883553481545101824763523735495965826925006138468858940455825022819479825546507572486127217798647496850428987519805455834 | [
[
16.82308884,
0,
0
],
[
-8.41154442,
14.56922231,
0
],
[
0,
0,
7.4112781
]
] | [
[
4.655182270616542,
8.778877362317216,
7.152116599421807
],
[
3.2720527591992212,
7.934977742305047,
2.810027372434017
],
[
4.297109385661791,
5.704115839903265,
4.726173748963963
],
[
2.601655612965769,
7.2840503856332885,
6.594230046496972
],
[
... | [
true,
true,
true
] | F6Fe3 | F2Fe | A2B | [
"F",
"Fe"
] | [
0.6666666666666666,
0.3333333333333333
] | [
9,
9,
9,
9,
9,
9,
26,
26,
26
] | 9 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018441__trajectory_0__frame_145"
] | [
"alexandria_id:agm1000018441"
] | data/MD/7145/MD_1085280347057696444307145.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641... |
PO_1000470396349599755949265 | 10004703963495997559492651840125867252645882127733460219736069519091733434543540747442764003127363320774594313266394575191739868481103486139224784521465196 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.566106 | [
[
0.02461342,
0.01067081,
-0.00421526
],
[
-0.03224143,
0.0294222,
0.01001023
],
[
-0.0008918,
-0.00707037,
-0.02079829
],
[
0.00210664,
-0.00213951,
0.00027075
],
[
-0.01122505,
-0.00119862,
-0.00940248
],
[
0.00988201,
-0.0128... | [
[
-0.50773292,
0.00079482,
0.00270725
],
[
0.00079481,
-0.50819336,
0.00078095
],
[
0.00270725,
0.00078095,
-0.01272706
]
] | false | null | null | null | null | null | 0.044781 | 0.016896 | null | CO_2342351192922372193169382 | 2342351192922372193169382499224244998788661140377966982254315068048536451171082798363577002842456592877821273340108011163864784791765332218390051984217550 | 8013635328355086561699566413895909049720112443632668316389863430292244690251670162617619249373242088480679018584795366793737585998666803005883594946505148 | [
[
16.74745006,
0,
0
],
[
-8.37372503,
14.5037172,
0
],
[
0,
0,
9.50683146
]
] | [
[
4.067403958569022,
7.9531954176593525,
0.4373759464961754
],
[
3.637642450869844,
6.796090599889416,
3.6066928779415424
],
[
4.855930597512275,
7.006079623589004,
6.77673461021742
],
[
5.194917660133493,
8.431162517241912,
5.498051613668545
],
[
... | [
true,
true,
true
] | Au3F9 | AuF3 | A3B | [
"Au",
"F"
] | [
0.25,
0.75
] | [
79,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018233__trajectory_0__frame_22"
] | [
"alexandria_id:agm1000018233"
] | data/MD/0977/MD_1149413590045152586360977.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11494135900451525863609772867486212370917707472380351904202993956355827916569233058218150678893686952891796667296346865405862632856013... |
PO_1000429088893780581705751 | 10004290888937805817057517493285188740511761164802736498838616505412331280917978734855493220325991002623068315071817622766258269342644925067723082814085097 | 2025-04-25T20:25:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -154.70001 | [
[
-0.01788165,
0.03982754,
0.00321857
],
[
0.01855278,
-0.03846114,
-0.06524529
],
[
0.03767352,
-0.0264856,
-0.00914764
],
[
-0.02271299,
-0.00437266,
0.00778144
],
[
0.03829143,
0.0577217,
0.03402688
],
[
0.02705743,
-0.026494... | [
[
-0.17097308,
0.1111626,
-0.02034314
],
[
0.11116256,
-0.21280706,
-0.12145118
],
[
-0.02034314,
-0.12145119,
-0.04989407
]
] | false | null | null | null | null | null | 0.077977 | 0.048392 | null | CO_4403575945106253931964950 | 4403575945106253931964950168141014336708689917077993002423561131646031933312549004631097749056603007938314220479187029550365045106631402202910155340286588 | 12609640827692589846861684766568239896737794049207020818838124436513583918896274990086040772883147226991659149224342333615052140735304215898234589129266397 | [
[
17.46658163,
0,
0
],
[
-8.73329082,
15.12650341,
0
],
[
0,
0,
9.45521213
]
] | [
[
5.400249672791243,
9.792012650859345,
8.215744729395285
],
[
2.711768975658332,
8.064655207807464,
9.37196995524142
],
[
4.934313238319293,
6.463776510367957,
3.9424762628205863
],
[
3.41739022906703,
5.793953762268382,
7.2766877612722025
],
[
5.... | [
true,
true,
true
] | N9Ti9 | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018151__trajectory_0__frame_5"
] | [
"alexandria_id:agm1000018151"
] | data/MD/0114/MD_6403666390657652345430114.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "64036663906576523454301141057689391515262384215851132632609288442204671766869142191127845104458082516051900710908234284401547979467948... |
PO_1000473927864381356760149 | 1000473927864381356760149923880627404375044414192940289648686647569071322022834350512049157560956430530063897277015902203874842333247309372132932053873317 | 2025-04-25T20:35:27 | DS_xnio123pebli_0 | 1 | VASP | PBE | -36.753638 | [
[
0.00205961,
0.00218979,
-0.00174685
],
[
0.0010762,
0.00379159,
-0.00103506
],
[
-0.00244715,
0.00068113,
-0.0021301
],
[
-0.00371435,
0.00098936,
-0.00258032
],
[
-0.00203184,
-0.00319836,
-0.00259172
],
[
0.00128888,
0.00183... | [
[
-0.62021855,
-0.00543748,
-0.00111823
],
[
-0.00543747,
-0.62021083,
-0.0020827
],
[
-0.00111823,
-0.0020827,
-0.01222285
]
] | false | null | null | null | null | null | 0.007402 | 0.004705 | null | CO_1128419173806192647946853 | 11284191738061926479468531229529676460240180824391527840304140073822611500839559169336163352464785964475829305780809572802085909305274518471310415406283308 | 7343179798432714004744233105852921165458536200302378828342711532662371185308993840576532630873646759303636473095536333498164648317187367567950472914019457 | [
[
16.43239807,
0,
0
],
[
-8.21619904,
14.23087417,
0
],
[
0,
0,
5.29334531
]
] | [
[
2.8675589564591757,
7.831062492829439,
2.7585511605351143
],
[
4.107657812643093,
5.683203200553457,
2.7584477285677567
],
[
5.348429163208697,
7.8311520050279695,
2.7586150512130057
],
[
5.348529729987868,
6.3995775792904634,
0.1119454134198323
],
[... | [
true,
true,
true
] | F6Ga2 | F3Ga | A3B | [
"F",
"Ga"
] | [
0.75,
0.25
] | [
9,
9,
9,
9,
9,
9,
31,
31
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018849__trajectory_1__frame_19",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018849__trajectory_1__frame_20",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018849__trajectory_1__frame_21",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018849__trajectory_... | [
"alexandria_id:agm1000018849"
] | data/MD/5211/MD_9112468938894824890845211.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "91124689388948248908452118269099047255395895356642321872266944221836722701208400628429108023273670607031761516715499012436768605737703... |
PO_1000432518705710534345458 | 100043251870571053434545898628248570117379725233849336793020869824411994857902861839014237026258044272526823945472742443381422215797586213103351735023758 | 2025-04-25T15:04:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.867427 | [
[
-0.03652829,
-0.00748365,
0.03450427
],
[
-0.03652829,
-0.00748365,
-0.03450427
],
[
0.01775323,
0.05948296,
0
],
[
0.0271451,
-0.01086676,
-0.02553011
],
[
0.0271451,
-0.01086676,
0.02553011
],
[
0.00101314,
-0.02278214,
... | [
[
-0.1421394,
-0.1164673,
0
],
[
-0.1164673,
-0.0964014,
0
],
[
0,
0,
0.05463083
]
] | false | null | null | null | null | null | 0.062076 | 0.04402 | null | CO_1053336098433141467018381 | 10533360984331414670183813031430718030036344477607955775931728090123056602852238597044741385607266267501290236667223953119976643131476613373755596649594707 | 613019908092215541606021379535739183960050936591145064992387507809957646733304340395460815688743489591814104605066164513382851766202580061784902996138794 | [
[
16.78755955,
0,
0
],
[
-8.39377978,
14.53845304,
0
],
[
0,
0,
7.27706789
]
] | [
[
5.01559977434498,
8.075356554160816,
1.8794972258465208
],
[
5.01559977434498,
8.075356554160816,
5.397570664153479
],
[
2.446365266426934,
6.877461152083606,
0
],
[
4.33429463329399,
6.339345755100826,
6.56818680286075
],
[
4.33429463329399,
... | [
true,
true,
true
] | Dy3N3 | DyN | AB | [
"Dy",
"N"
] | [
0.5,
0.5
] | [
66,
66,
66,
7,
7,
7
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000003530__trajectory_0__frame_4"
] | [
"alexandria_id:agm1000003530"
] | data/MD/2680/MD_2735075234443329357572680.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27350752344433293575726800067655380003115804874682055421714284330566947408608537909525445315948565535784303752748994040262090203177927... |
PO_1000456645994553731923926 | 10004566459945537319239265203847105635179584216618420400471414499603766775697084100108083179492973126998360700304787042798843875699658377755917544960209408 | 2025-04-25T15:04:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.704589 | [
[
-0.04333479,
0.02506186,
0.06599233
],
[
-0.04554667,
0.03209794,
-0.06343482
],
[
0.08737529,
-0.05881357,
0.11185504
],
[
0.08442878,
-0.04818393,
-0.11798697
],
[
-0.08292261,
0.04983769,
0.00357442
]
] | [
[
-0.21011547,
0.1157793,
0.00342229
],
[
0.1157793,
-0.09384034,
0.0096579
],
[
0.00342229,
0.0096579,
-0.30891698
]
] | false | null | null | null | null | null | 0.153639 | 0.114118 | null | CO_3114959159090821775104035 | 3114959159090821775104035860716009617770327477924579469816116692492710816927811324846435185451013072692311471727164237939347954861089324469136391073796071 | 2781144028170850226607769920750343110019294364508006789967512193492099850394146129079980627562138492832170943779676948497591763866074413284206615134836182 | [
[
16.41868367,
0,
0
],
[
-8.20934184,
14.21899716,
0
],
[
0,
0,
9.02916711
]
] | [
[
4.273771453308678,
6.957815863706013,
1.26114891608925
],
[
4.24052558907834,
7.073351471989763,
7.75525338949233
],
[
3.3150264735138286,
7.688030614388182,
6.5793814353818565
],
[
3.380383670931443,
7.461116463830379,
2.512403038817664
],
[
5.3... | [
true,
true,
true
] | B2S3 | B2S3 | A3B2 | [
"B",
"S"
] | [
0.4,
0.6
] | [
5,
5,
16,
16,
16
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005299__trajectory_0__frame_0"
] | [
"alexandria_id:agm1000005299"
] | data/MD/4157/MD_1193077748292592686324157.json | null | null | null | {"input": {"ENAUG": 535.514, "ENMAX": 398.2575, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11930777482925926863241575900862584229676005193089832831622460233486689024057368120443434713745404482711044716534766915156733010584... |
PO_1000439219804597464359523 | 1000439219804597464359523434692151226222055449484185124642278227686870098861979816595254480816052559506492931424129192895092739838170064359452752316625943 | 2025-04-25T15:12:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -6.899912 | [
[
-0.00043758,
0.00180002,
0
],
[
-0.00043758,
0.00180002,
0
],
[
0.00043758,
-0.00180002,
0
],
[
0.00043758,
-0.00180002,
0
]
] | [
[
-0.1210853,
-0.00743749,
0
],
[
-0.00743749,
-0.12246678,
0
],
[
0,
0,
0.02115032
]
] | false | null | null | null | null | null | 0.001852 | 0.001852 | null | CO_2779153867821345676206039 | 2779153867821345676206039164652388109342302897754773063502623288377986314535150167258975819660283162516726399179355778875786430458148663859982329708253804 | 448018425848763982732986863727846439379819968913438863532294904456899910165307366443164893583618414924792848779715712585868509633157752675851175470751539 | [
[
16.38344206,
0,
0
],
[
-8.19172103,
14.18847702,
0
],
[
0,
0,
5.63314258
]
] | [
[
5.43681542974645,
7.434462014075798,
4.224862286485451
],
[
5.43681542974645,
7.434462014075798,
1.408280293514549
],
[
2.7549056002535495,
6.754015005924203,
4.224810179916586
],
[
2.7549056002535495,
6.754015005924203,
1.408332400083414
]
] | [
true,
true,
true
] | Te2Zn2 | TeZn | AB | [
"Te",
"Zn"
] | [
0.5,
0.5
] | [
52,
52,
30,
30
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000388__trajectory_1__frame_0",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000388__trajectory_2__frame_0"
] | [
"alexandria_id:agm1000000388"
] | data/MD/3874/MD_6683345396639417805413874.json | null | null | null | {"input": {"ENAUG": 575.892, "ENMAX": 345.90875, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6683345396639417805413874832473782980196759593826232372434805714949982286355726684864955328023110017854361759948205455885503454231... |
PO_1000418177231733253459992 | 10004181772317332534599923899145065398767259869372479883520320922179688804689326085236623467776374835781393405599309189112500231964581546900345580782239506 | 2025-04-25T15:21:11 | DS_xnio123pebli_0 | 1 | VASP | PBE | -36.881942 | [
[
0.02398849,
0.00246826,
0.17967007
],
[
0.00884314,
-0.00680441,
-0.02590486
],
[
0.00400117,
-0.0375419,
-0.11083372
],
[
0.00426768,
0.00915497,
-0.11154279
],
[
-0.04450835,
-0.01655473,
-0.09088996
],
[
0.00833638,
0.01049... | [
[
-0.41956693,
-0.0019186,
-0.01084567
],
[
-0.00191862,
-0.42138793,
0.0558656
],
[
-0.01084567,
0.05586562,
-0.16648532
]
] | false | null | null | null | null | null | 0.181281 | 0.098144 | null | CO_1226643726025990634195603 | 12266437260259906341956039231586356512667825279414042011217590445803193841865356086891558776158360333877556357821616594999286009931125357125490389076055310 | 2946199026889290872237406886225727864480020278752044448552375198658142337770773096919740973804803736965242716184569633233193724146118329121458890530255612 | [
[
15.48379309,
0,
0
],
[
-7.74189655,
13.40935817,
0
],
[
0,
0,
13.51032119
]
] | [
[
3.966748510611886,
7.050760941822367,
1.6814426956740305
],
[
3.7758142970068582,
6.353012766874156,
8.446214262962172
],
[
3.5864581137662586,
6.750376434426798,
11.821441602923723
],
[
4.152335087000676,
6.667030166440418,
5.0726066754080925
],
[
... | [
true,
true,
true
] | Cu4O4 | CuO | AB | [
"Cu",
"O"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
8,
8,
8,
8
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000006657__trajectory_0__frame_33"
] | [
"alexandria_id:agm1000006657"
] | data/MD/1923/MD_5226743107329250033081923.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "52267431073292500330819233548251170474362578558020020955402806589188468284862679462563567041751374918636436273708305244227277501166969... |
PO_1000496227964287389692243 | 10004962279642873896922435120435990448694325411132802792223580615840561039696824096602513588572401844834272790688696002780971172320335319571107779656119134 | 2025-04-25T15:29:01 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.14599 | [
[
-0.00066055,
0.0002098,
-0.00010253
],
[
-0.00066055,
0.0002098,
0.00010253
],
[
0.00191,
-0.00566909,
0
],
[
-0.00101225,
0.00305641,
0.01176735
],
[
-0.00101225,
0.00305641,
-0.01176735
],
[
-0.00153827,
-0.00108512,
0
... | [
[
-0.19234893,
-0.02165275,
0
],
[
-0.02165276,
-0.18564506,
0
],
[
0,
0,
-0.00466809
]
] | false | null | null | null | null | null | 0.0122 | 0.005235 | null | CO_4625535471990921493488097 | 4625535471990921493488097809023431963075194532312832844975113313410342339116616516139732155782920925530479333341651778243172758848490486785270661726953040 | 456502489271768352424221634081888026245931703579229116786675240199334747558456293243525138101761008361801868782048756048262835078057638873496371603868216 | [
[
17.24592662,
0,
0
],
[
-8.62296331,
14.93541057,
0
],
[
0,
0,
6.11495681
]
] | [
[
4.869235530773111,
8.405130660695114,
4.755239783394712
],
[
4.869235530773111,
8.405130660695114,
1.359717026605288
],
[
3.6473486953011456,
4.998497928373245,
0
],
[
2.970479963711954,
7.628690192327282,
3.7292953220505174
],
[
2.97047996371195... | [
true,
true,
true
] | In3O4 | In3O4 | A4B3 | [
"In",
"O"
] | [
0.42857142857142855,
0.5714285714285714
] | [
49,
49,
49,
8,
8,
8,
8
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000382__trajectory_0__frame_124"
] | [
"alexandria_id:agm1000000382"
] | data/MD/9826/MD_3088125239903230341779826.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "30881252399032303417798261787402240952647734622262336087994459094409131238016615793271189982711644751800831616035178793476155674614283... |
PO_1000415137442494722622020 | 10004151374424947226220204920357135655685665189230393097931199471827041562363066397232202231875805107367330175156668348140015684003046271212938187978630271 | 2025-04-25T15:45:13 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.845059 | [
[
-0.23816923,
-0.41407896,
-0.00213842
],
[
0.08031411,
0.47623759,
-0.00201939
],
[
-0.04013842,
0.01237679,
0.00184142
],
[
0.03560442,
-0.00452412,
0.00131634
],
[
0.02661087,
-0.02046115,
0.00214264
],
[
0.13577827,
-0.0495... | [
[
-0.4942238,
-0.85532949,
-0.00811764
],
[
-0.85532948,
-2.59335372,
0.00086023
],
[
-0.00811765,
0.00086022,
0.84849132
]
] | false | null | null | null | null | null | 0.482967 | 0.202799 | null | CO_9778330000754614023057492 | 9778330000754614023057492293800252140308819573295002483301460026978879077068623264957877103136300722828739097281526718560734474402903053458961108830149853 | 2017818700194906567979809317225359443767451057695144490621801489694714858754989138767300121935529622098533612305437247310914678344919964288909945484973433 | [
[
17.17078793,
0,
0
],
[
-8.58539397,
14.87033855,
0
],
[
0,
0,
3.98007749
]
] | [
[
4.8839567495760505,
9.055934463834319,
1.9600196473440736
],
[
3.7068896224240473,
5.812005203150796,
1.9597907530876235
],
[
4.637542807714839,
7.309993590450424,
3.949638414567329
],
[
4.07357626180447,
9.587854206343863,
3.9498338761728626
],
[
... | [
true,
true,
true
] | Mn3S3 | MnS | AB | [
"Mn",
"S"
] | [
0.5,
0.5
] | [
25,
25,
25,
16,
16,
16
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013367__trajectory_0__frame_3"
] | [
"alexandria_id:agm1000013367"
] | data/MD/0438/MD_8865433127340030586830438.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8865433127340030586830438575938267847142810236044954402190105617233810304837753400206835596833718330367074430895204069823614883384355... |
PO_1000412896553468922515805 | 10004128965534689225158058085224531582091936693874328473236805908733832027670183881888444205216759936079672695618634993621236864781441831896648199747425084 | 2025-04-25T15:53:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -83.420956 | [
[
-0.03084715,
0.05707139,
-0.04681311
],
[
0.01877458,
-0.00084995,
0.00149267
],
[
-0.00233542,
-0.0431885,
-0.04229339
],
[
-0.00466038,
-0.02614218,
-0.06726135
],
[
0.00093766,
0.01631129,
0.00064837
],
[
0.00371397,
0.0162... | [
[
-1.30904219,
0.0871041,
-0.11661594
],
[
0.08710408,
-0.74518104,
-0.34016883
],
[
-0.11661594,
-0.34016882,
0.33781829
]
] | false | null | null | null | null | null | 0.158809 | 0.047104 | null | CO_1059966693297322576582646 | 10599666932973225765826462138752880993254776864166379452373972403022871568537037545520180027877117253873251543408199407164078877173348042256115364435546248 | 2294516502305985677121699532765836903510960520319664289518605785212716139642829297283632021922758967842005103560283838422333138136887468001938700802327614 | [
[
19.54894816,
0,
0
],
[
-9.77447408,
16.92988573,
0
],
[
0,
0,
10.00470911
]
] | [
[
6.655725695417803,
12.2051709286471,
4.726022588487069
],
[
0.37640023736493955,
9.15698326450235,
5.872999258186994
],
[
5.488232699156658,
3.7067849366749157,
6.0526646247611025
],
[
1.532489452461688,
5.019070999965549,
2.229103115090103
],
[
... | [
true,
true,
true
] | Li20Tl20 | LiTl | AB | [
"Li",
"Tl"
] | [
0.5,
0.5
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 40 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000020048__trajectory_0__frame_180"
] | [
"alexandria_id:agm1000020048"
] | data/MD/5062/MD_6608420857731211716585062.json | null | null | null | {"input": {"ENAUG": 428.394, "ENMAX": 339.56125, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6608420857731211716585062970635013197272560959385680967074635785797670448182405063141281835443167598445075841086850312231230786669... |
PO_1000437988139919785199640 | 10004379881399197851996405065318514022752821175468814889765401631918854473362459358135075612219707923969073103318100660559827286515138720099656434122813643 | 2025-04-25T15:53:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.223783 | [
[
-0.01172481,
0.00009982,
0
],
[
0.00192942,
0.00150595,
-0.00109452
],
[
0.00192942,
0.00150595,
0.00109452
],
[
0.00786597,
-0.00311172,
0
]
] | [
[
-0.07137095,
0.00208504,
0
],
[
0.00208503,
-0.07966199,
0
],
[
0,
0,
-0.00198977
]
] | false | null | null | null | null | null | 0.011725 | 0.006387 | null | CO_3957842631623828569704313 | 3957842631623828569704313481445545428557172984734917488588631619692241168954906698058386624839525296249615861278353066539773035866900162202087042846087547 | 2591499562498611367709285941531994200549282575695127879831839815114896450393400132964094648743810656270164607921662126288924398951311463721760655299915034 | [
[
17.0595819,
0,
0
],
[
-8.52979095,
14.7740313,
0
],
[
0,
0,
7.33167416
]
] | [
[
4.157694597702771,
7.034412118420429,
0
],
[
5.284989125419577,
7.207382192411751,
5.552642618591842
],
[
5.284989125419577,
7.207382192411751,
1.7790315414081577
],
[
2.3319091367559857,
8.098886244496383,
0
]
] | [
true,
true,
true
] | ReS3 | ReS3 | A3B | [
"Re",
"S"
] | [
0.25,
0.75
] | [
75,
16,
16,
16
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001926__trajectory_1__frame_10"
] | [
"alexandria_id:agm1000001926"
] | data/MD/3648/MD_3381606695837377033543648.json | null | null | null | {"input": {"ENAUG": 370.28, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "338160669583737703354364887903954730583882270938526796826961385298093716033415494167639856574594843414382437314591425753450382288603649... |
PO_1000418562689310371904010 | 10004185626893103719040109642285001193740937841237987217237538185020730263681106611205126484591155486375155184882432993144598628144568880374412531695233845 | 2025-04-25T16:00:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.922249 | [
[
0.00014403,
-0.00154285,
0.00117669
],
[
0.00265787,
-0.00066028,
-0.00190393
],
[
-0.0004992,
0.000779,
-0.00332995
],
[
0.00064793,
-0.00200065,
0.00764916
],
[
-0.00014402,
-0.00025938,
-0.00077395
],
[
-0.00596373,
0.00565... | [
[
-0.37436786,
0.0058769,
0.00372545
],
[
0.0058769,
-0.37128593,
-0.0039521
],
[
0.00372545,
-0.00395211,
-0.01359596
]
] | false | null | null | null | null | null | 0.008573 | 0.002842 | null | CO_2147153078512356877444307 | 2147153078512356877444307572694931879052333483186455063016169636146707039747014342750540199576709399489459763815743723081582989803412130470171345110827343 | 7955645584822974557721997734571969483907620190332742654365984299046194295652032588396837818841086334553792801845793884082391694019307343717100763577807628 | [
[
19.00435418,
0,
0
],
[
-9.50217709,
16.4582535,
0
],
[
0,
0,
7.46527043
]
] | [
[
7.708458437397061,
8.326590058488977,
6.865143536306757
],
[
1.7001890085713836,
8.41505596895457,
6.726445157197222
],
[
6.859767879776415,
8.105368419059145,
3.2507003490721242
],
[
1.556256776557797,
7.5858689139727655,
3.1988303810285115
],
[
... | [
true,
true,
true
] | As6In6 | AsIn | AB | [
"As",
"In"
] | [
0.5,
0.5
] | [
33,
33,
33,
33,
33,
33,
49,
49,
49,
49,
49,
49
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000009931__trajectory_0__frame_61"
] | [
"alexandria_id:agm1000009931"
] | data/MD/6458/MD_5834008466804772560386458.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "58340084668047725603864589995094959558092370138591378381101503657728100452967796871073789520863170397759205217065794199534526822226... |
PO_1000435867716437376331199 | 10004358677164373763311992094104319612866057862375459805778045586781000329676080773541802839896134433480810937151074779323895195679592161605713767843322924 | 2025-04-25T16:08:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.984305 | [
[
-0.01678207,
0.02407148,
0.01387061
],
[
-0.01144228,
-0.02268457,
-0.01586897
],
[
-0.00522217,
-0.00190944,
0.0063096
],
[
-0.00418073,
0.0012544,
-0.00561105
],
[
0.03762724,
-0.00073187,
0.00129981
]
] | [
[
-0.06398245,
-0.00670868,
0.00193678
],
[
-0.00670866,
-0.12965703,
0.02184277
],
[
0.00193677,
0.02184277,
-0.09647567
]
] | false | null | null | null | null | null | 0.037657 | 0.023118 | null | CO_7200013350450933356386146 | 7200013350450933356386146355425928884471554797238392203122179089282212489815285758338398754085166586075904775611185356365134354614944687560770982619210876 | 6256013482415923538206211428544715967991781100069439419277234166283247236510986716139316898096651924070862079756324011407910399071442394612072214899075876 | [
[
17.16937239,
0,
0
],
[
-8.5846862,
14.86911266,
0
],
[
0,
0,
5.33686895
]
] | [
[
4.2750278683439875,
8.765517219908261,
3.8985828747123796
],
[
4.372374175887471,
6.104855002625167,
1.4402812637445785
],
[
3.2314759049804778,
5.965089804354966,
4.0591378806284535
],
[
3.122718403247122,
8.819552021388082,
1.2801363962073122
],
[
... | [
true,
true,
true
] | La2Se3 | La2Se3 | A3B2 | [
"La",
"Se"
] | [
0.4,
0.6
] | [
57,
57,
34,
34,
34
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001615__trajectory_0__frame_19",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001615__trajectory_0__frame_20",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001615__trajectory_0__frame_21",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001615__trajectory_... | [
"alexandria_id:agm1000001615"
] | data/MD/1342/MD_3138312527903134153601342.json | null | null | null | {"input": {"ENAUG": 583.575, "ENMAX": 274.14125, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3138312527903134153601342321484847849685768150858484737138554607401499394675273449608632813070134928222090965002243722243709371455... |
PO_1000440817723049794375479 | 10004408177230497943754793360717673364944216391624149567360665807255286497958352407360248348091631779838136636550962867324453744321658327795297651408536274 | 2025-04-25T16:08:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -15.810812 | [
[
-0.0019931,
0.00023996,
0.00353642
],
[
-0.0019931,
0.00023996,
-0.00353642
],
[
0.00214101,
0.00094752,
0
],
[
-0.00943341,
0.00308574,
0
],
[
0.0056393,
-0.00225659,
0.01222389
],
[
0.0056393,
-0.00225659,
-0.01222389
... | [
[
-0.07441124,
-0.00126525,
0
],
[
-0.00126525,
-0.08229295,
0
],
[
0,
0,
0.02359918
]
] | false | null | null | null | null | null | 0.01365 | 0.00795 | null | CO_6638416590032373281889054 | 6638416590032373281889054414142202394836514282407973571044365906888030584695822483203457121585980425987988038062392875915362027119882885793752396885948424 | 7720150979011045246207602855666650095084259448664183303366100793150016661422229053207631466615044460541273447912639445995424848061869514168045928431618672 | [
[
18.62240933,
0,
0
],
[
-9.31120467,
16.12747956,
0
],
[
0,
0,
7.51003285
]
] | [
[
5.346234771620317,
7.808761909034466,
5.576480491654576
],
[
5.346234771620317,
7.808761909034466,
1.9335523583454246
],
[
8.039650817892383,
6.83589944384231,
3.755016425
],
[
1.8468050013101944,
9.096743551768945,
0
],
[
3.6773443553344185,
... | [
true,
true,
true
] | Na4O2 | Na2O | A2B | [
"Na",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
11,
11,
11,
11,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001782__trajectory_0__frame_20"
] | [
"alexandria_id:agm1000001782"
] | data/MD/3887/MD_9968774893621819045723887.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "99687748936218190457238877271567667673024769283379127839470969733133094005354513746402102278699934881748579351168717581846265200955102... |
PO_1000403949655850352556458 | 10004039496558503525564584996056561253662508209023449186154599878803043858318863134468638824395910731937919375656242753608474028675591577714728855529442785 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -15.741513 | [
[
0.01182485,
-0.00596874,
0.00171055
],
[
-0.00064905,
0.00283882,
0.00277439
],
[
0.00730848,
0.002268,
-0.00044541
],
[
-0.01695196,
-0.00771445,
-0.00078632
],
[
-0.00153232,
0.00857637,
-0.0032532
]
] | [
[
-0.16780154,
-0.00877414,
0.00124914
],
[
-0.00877416,
-0.20058511,
-0.00845738
],
[
0.00124914,
-0.00845738,
0.012328
]
] | false | null | null | null | null | null | 0.018641 | 0.010597 | null | CO_9071517846390727280399985 | 9071517846390727280399985725708205149757923163072285600915788278869555920502892034600830031903797158972923120961142258839152145140114751383087969874635438 | 4474727624292419858710290300281089592473385833860806889144460791845162234791926750626850553934421722018213057248344357361563533749268150867991325528212063 | [
[
17.76562486,
0,
0
],
[
-8.88281243,
15.38548244,
0
],
[
0,
0,
4.72958912
]
] | [
[
4.3560307510634155,
8.263884330088993,
2.364577329971718
],
[
4.8070347664155815,
5.239653898301076,
0.0286550670095616
],
[
2.7936572116567744,
8.927909136103793,
2.3515102319674175
],
[
5.657736294321098,
9.354656724106544,
2.3522345685411454
],
[
... | [
true,
true,
true
] | CCl4 | CCl4 | A4B | [
"C",
"Cl"
] | [
0.2,
0.8
] | [
6,
17,
17,
17,
17
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000003199__trajectory_1__frame_28"
] | [
"alexandria_id:agm1000003199"
] | data/MD/4061/MD_1283603009024437688364061.json | null | null | null | {"input": {"ENAUG": 644.873, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12836030090244376883640616389096570572308744868810226435929359432954086099865586870973590202029886809158820626538761085802502661753140... |
PO_1000418481559390263488655 | 10004184815593902634886556151429220668827594782607872599890513563670091647696337930885969722353433121398638588053061821806755350150427795636424680329951306 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.985296 | [
[
0.00089461,
-0.00031545,
0.00065996
],
[
-0.00089461,
0.00031545,
0.00065996
],
[
0.0005717,
0.00066443,
0.00074349
],
[
-0.0005717,
-0.00066443,
0.00074349
],
[
0,
0,
-0.00306679
],
[
-0.00157112,
-0.00265448,
-0.00138342... | [
[
-0.06152872,
-0.0003603,
0
],
[
-0.0003603,
-0.0607212,
0
],
[
0,
0,
-0.00465804
]
] | false | null | null | null | null | null | 0.006444 | 0.002802 | null | CO_1334419945497993730163691 | 13344199454979937301636910666242555521780370199962994380848397770482568849406746932956638961447040053553608222539951009110352515394699492671140802249890554 | 3442193450535314544853369369019813652240763750194070722956663862039328388020791955399557607108026303796329131439733443587953295193431807574645389457277011 | [
[
17.21196312,
0,
0
],
[
-8.60598156,
14.90599731,
0
],
[
0,
0,
13.65357749
]
] | [
[
4.020742898511331,
9.652206990061462,
10.711930740608263
],
[
4.585238661488668,
5.253790319938537,
10.711930740608263
],
[
2.103810506774196,
7.170320427653321,
10.711803489266055
],
[
6.502171053225805,
7.735676882346678,
10.711803489266055
],
[
... | [
true,
true,
true
] | La5N5 | LaN | AB | [
"La",
"N"
] | [
0.5,
0.5
] | [
57,
57,
57,
57,
57,
7,
7,
7,
7,
7
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011394__trajectory_0__frame_13"
] | [
"alexandria_id:agm1000011394"
] | data/MD/4459/MD_1189762526456293230994459.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11897625264562932309944594442732382527792012696231472937516989782545686678210570486920083495340397360412139139652559912175761122201763... |
PO_1000459755128949032132476 | 10004597551289490321324766236317037691680062497548833950717411317165598740155706920000997419260474464910859741225017383643719339431047586172302882260614933 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -22.619431 | [
[
0.00180653,
0.00115972,
0.00262351
],
[
-0.00495002,
-0.00083583,
0.00142253
],
[
0.00160698,
0.00266444,
0.00484169
],
[
0.00374989,
-0.00465826,
0.00075812
],
[
-0.00122253,
0.00088118,
0.00313093
],
[
-0.0005775,
0.00112013... | [
[
-0.55027563,
-0.00258589,
-0.00463491
],
[
-0.00258589,
-0.5726474,
-0.00256133
],
[
-0.00463492,
-0.00256133,
-0.0114201
]
] | false | null | null | null | null | null | 0.013768 | 0.005991 | null | CO_6558476857944170702867998 | 6558476857944170702867998890900392600366366801242873616986327874612726401642287773034505123312179871097316993931093485553931687276905436781606752506777290 | 3605562655416748011924999322533812299369341845403310630215198040872245802009387781852226958459497889689807094384847709066902625975033222592322635782046735 | [
[
18.94738288,
0,
0
],
[
-9.47369144,
16.40891491,
0
],
[
0,
0,
4.47045315
]
] | [
[
6.8758993312817,
9.700260335830885,
2.72045224217289
],
[
1.749327829667327,
8.1228777450094,
0.421966341055689
],
[
3.291129900969562,
10.376452356752392,
2.7175994224952174
],
[
7.488262167003281,
7.036977763087769,
0.4304978879607435
],
[
4.28... | [
true,
true,
true
] | Hg5S5 | HgS | AB | [
"Hg",
"S"
] | [
0.5,
0.5
] | [
80,
80,
80,
80,
80,
16,
16,
16,
16,
16
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011131__trajectory_0__frame_43"
] | [
"alexandria_id:agm1000011131"
] | data/MD/6253/MD_1107089348343122311246253.json | null | null | null | {"input": {"ENAUG": 352.362, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11070893483431223112462533215498050507944386896246710829873403560950611913952292375668254761835757624368330765386373307345627683827949... |
PO_1000477199734021305931740 | 10004771997340213059317404350669277605854245768860847281293470231483338614572441098118320342488390500629594502328261730931798491774883575030385215474426769 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.655125 | [
[
0.03042734,
0.05641836,
-0.00127918
],
[
-0.04089643,
-0.0642345,
0.00052902
],
[
-0.03155764,
0.01902576,
-0.00227835
],
[
0.0259594,
-0.01327404,
-0.00058696
],
[
-0.02506536,
-0.04205034,
0.00538036
],
[
0.05926396,
0.03554... | [
[
-0.62782231,
0.26143368,
0.00395475
],
[
0.26143369,
-0.4790212,
0.03769037
],
[
0.00395476,
0.03769038,
-0.60231383
]
] | false | null | null | null | null | null | 0.07615 | 0.054585 | null | CO_6208614167853033764518257 | 6208614167853033764518257861146247508991292614464131550146562398759998433760320000565689215601439299639422851534971253526169271818364710384654468025787684 | 11681770647050144160852626243625602579978497523040863754017572049216574260316715495836648277004358503963071282084862673113289462421502867883864676606911731 | [
[
19.01581394,
0,
0
],
[
-9.50790697,
16.46817795,
0
],
[
0,
0,
2.64458126
]
] | [
[
7.471552611044436,
10.858782071535837,
0.8339216532403846
],
[
2.0038254322344535,
5.63030865296109,
0.7582987413865554
],
[
2.1148628582301097,
10.951601333551862,
0.8709519792005329
],
[
7.412067722193605,
5.51239336988528,
0.7611306118913885
],
[
... | [
true,
true,
true
] | Ag4P4 | AgP | AB | [
"Ag",
"P"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011487__trajectory_0__frame_27"
] | [
"alexandria_id:agm1000011487"
] | data/MD/1417/MD_5449411942088236559191417.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5449411942088236559191417067122464555567202448592253019079761203702099303347023337755498926124729668166720945385624515516521416697479... |
PO_1000420634546799329960709 | 10004206345467993299607098008039849281130255025320789832833861652306758730850290278954875955789323593406899650218578955522552285407843174271611681856954976 | 2025-04-25T17:28:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -74.122801 | [
[
-0.00442821,
-0.00359332,
-0.00017632
],
[
-0.00042563,
0.00370154,
-0.00022627
],
[
0.00007479,
-0.0062267,
-0.00056581
],
[
0.00219576,
-0.00104252,
-0.00009638
],
[
-0.00597302,
-0.00046483,
0.0011753
],
[
-0.00382711,
-0.0... | [
[
-0.29606083,
-0.00807787,
0.00804028
],
[
-0.00807787,
-0.30332688,
-0.02004963
],
[
0.00804025,
-0.02004963,
0.01239457
]
] | false | null | null | null | null | null | 0.006253 | 0.004385 | null | CO_5913116610139615407610066 | 5913116610139615407610066580008050713182294950853034233199651755167585550911666549521676727353477708313409039947070858225381010326304587166752030005691680 | 387718196425764355571493567579971850914155910515638831317144338345307359574244129468478477767368988224048215469921967947915247174206216121769105224166791 | [
[
19.47251437,
0,
0
],
[
-9.73625718,
16.86369212,
0
],
[
0,
0,
3.64002594
]
] | [
[
5.75210168948613,
10.106322996316976,
3.2523737334652263
],
[
3.7567031939200124,
6.487846344833572,
3.251629966964906
],
[
3.7101502554741606,
12.081557979301909,
3.255715714081259
],
[
5.485028072406504,
5.379044085168349,
1.4321676600891091
],
[
... | [
true,
true,
true
] | Mn6Te6 | MnTe | AB | [
"Mn",
"Te"
] | [
0.5,
0.5
] | [
25,
25,
25,
25,
25,
25,
52,
52,
52,
52,
52,
52
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000012181__trajectory_0__frame_130"
] | [
"alexandria_id:agm1000012181"
] | data/MD/6617/MD_3957920199687008016146617.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "395792019968700801614661784416208169453514542727217000205400054997239561437330228069506105980560897383792335866322491625195710558... |
PO_1000463836311254162351600 | 10004638363112541623516006619486321402439116771401105726987265914166143764650845926755138429058458259320404797262269645389211990610011484367747383912026456 | 2025-04-25T17:28:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.360143 | [
[
0.00676737,
0.01296004,
0.01488575
],
[
0.00317021,
0.00607649,
0.00089277
],
[
0.00195408,
-0.00398756,
-0.00448609
],
[
-0.00233603,
-0.00004417,
-0.00060018
],
[
-0.00963986,
-0.00012652,
-0.00460765
],
[
0.00949125,
-0.002... | [
[
-0.07731171,
-0.01441007,
-0.00347066
],
[
-0.01441007,
-0.12565777,
0.0056154
],
[
-0.00347066,
0.0056154,
0.0407415
]
] | false | null | null | null | null | null | 0.020865 | 0.01009 | null | CO_1312815629635366591652071 | 13128156296353665916520712893215528269457850966879032719130850752304512377721171215809393010757131191531382566195739753755487743507965079636472601860515216 | 76649222308062319542956630907490729036257090424827727333567640231700575800787021896189962839262709171544423680537935884559798005823275273516283119424801 | [
[
18.86004501,
0,
0
],
[
-9.4300225,
16.33327809,
0
],
[
0,
0,
6.65123669
]
] | [
[
4.465903819734419,
7.630745497529348,
3.7057727710734607
],
[
4.569712430836969,
7.8284880853798935,
0.664975279909446
],
[
6.32168057343691,
11.687337897093995,
4.084532898399597
],
[
3.788384803749672,
6.103380810134907,
5.524283071182512
],
[
... | [
true,
true,
true
] | N2Tl6 | NTl3 | A3B | [
"N",
"Tl"
] | [
0.25,
0.75
] | [
7,
7,
81,
81,
81,
81,
81,
81
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000012608__trajectory_0__frame_14"
] | [
"alexandria_id:agm1000012608"
] | data/MD/2680/MD_2735075234443329357572680.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27350752344433293575726800067655380003115804874682055421714284330566947408608537909525445315948565535784303752748994040262090203177927... |
PO_1000495133713363682810671 | 10004951337133636828106711983971154569840349298774184538772152237296262730971039721377492602542640091813364434185127731921167091943725523588693375393710506 | 2025-04-25T20:45:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -10.192172 | [
[
0.00195389,
0.00221209,
0
],
[
0.00189903,
0.00011744,
-0.00051169
],
[
0.00189903,
0.00011744,
0.00051169
],
[
-0.00575196,
-0.00244697,
0
]
] | [
[
-0.24599894,
-0.00333636,
0
],
[
-0.00333637,
-0.26370729,
0
],
[
0,
0,
-0.00555772
]
] | false | null | null | null | null | null | 0.006251 | 0.003286 | null | CO_6565935613706580849265674 | 6565935613706580849265674471178586544757205609802408201816593848406739491465756294237100065367183329170055560896087985037644715023133977944465971624915708 | 12812797719109430447273599424523767862226447621806802475727226650072162689814435380766417535410098437590869835402997953268559010880915125149414390887185146 | [
[
17.78161951,
0,
0
],
[
-8.89080975,
15.39933421,
0
],
[
0,
0,
5.69896653
]
] | [
[
4.2571926613627715,
8.652247436202654,
0
],
[
5.917212642744189,
7.07176510433425,
4.2959995088178236
],
[
5.917212642744189,
7.07176510433425,
1.4029670211821759
],
[
1.6900016620569458,
8.002890621135505,
0
]
] | [
true,
true,
true
] | AsIn3 | AsIn3 | A3B | [
"As",
"In"
] | [
0.25,
0.75
] | [
33,
49,
49,
49
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000002985__trajectory_0__frame_21"
] | [
"alexandria_id:agm1000002985"
] | data/MD/9389/MD_2712449681752781385759389.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27124496817527813857593896947106358544068506127161005888401091414002238124241518387955381953208378955849671315603326958477427080066... |
PO_1000455297512721506902848 | 10004552975127215069028480012523671351427074681045205511554235446215873295604620337459877594024380111669281756512971263495297523277209332740943444720166062 | 2025-04-25T21:03:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -109.511844 | [
[
0.00299559,
-0.00133064,
0.00144546
],
[
0.00053792,
0.00129172,
0.00171437
],
[
0.00098469,
-0.00207311,
0.00142572
],
[
0.00066266,
0.00012436,
-0.00383032
],
[
-0.00033789,
0.00211539,
0.00101239
],
[
0.00102966,
-0.0019441... | [
[
-0.72555916,
0.00383961,
-0.01941811
],
[
0.00383962,
-0.75748196,
-0.05486869
],
[
-0.01941811,
-0.05486869,
0.02921867
]
] | false | null | null | null | null | null | 0.010352 | 0.00372 | null | CO_9210008875099942510229221 | 9210008875099942510229221091892964206097893715556515784689182498873727645025790043129110900336282265103541543502123127688903747235031605104615310177916891 | 3964586100052063916756580109241698665003219194050883146188571362531470228209860781720413610495120903633888627867450198374961971597162493640428160601170154 | [
[
19.23055265,
0,
0
],
[
-9.61527632,
16.65414712,
0
],
[
0,
0,
7.11381237
]
] | [
[
7.62986359137282,
7.193015240815093,
5.881919172936995
],
[
2.046146285890649,
11.110864047007889,
4.841575404411683
],
[
4.4476719296789655,
5.273106508176718,
5.8773146156042655
],
[
0.9145047033474416,
9.320573708697118,
3.0639820161365985
],
[
... | [
true,
true,
true
] | F12Li12 | FLi | AB | [
"F",
"Li"
] | [
0.5,
0.5
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019143__trajectory_0__frame_21"
] | [
"alexandria_id:agm1000019143"
] | data/MD/7145/MD_1085280347057696444307145.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641... |
PO_1000407622088236638040935 | 1000407622088236638040935415711553116097225178854847991628290492911266756828645940060661164051022329337162710665820171157250630319274363411730271225218526 | 2025-04-25T21:03:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -194.701871 | [
[
0.00079408,
-0.00057105,
0.00215866
],
[
0.00115666,
0.00191881,
0.00142391
],
[
-0.00038642,
-0.00044624,
-0.00101103
],
[
-0.00073655,
0.00103079,
-0.00242446
],
[
0.00377789,
-0.00007845,
-0.00217351
],
[
0.00157027,
0.0006... | [
[
-0.35340936,
0.00048594,
0.00931962
],
[
0.00048595,
-0.38036842,
0.02422557
],
[
0.00931963,
0.02422557,
0.01119363
]
] | false | null | null | null | null | null | 0.009867 | 0.003338 | null | CO_9161520995134536994421987 | 9161520995134536994421987312327857382695849923180952916798632599934554200174525090310198023261979822450939529963497135878671709547749041632270728169697561 | 7072656503783400017466295867104271145291324314812205565898324307852252325792437987237785887808507331751063419548316332473633446407471917197433967839547729 | [
[
18.28642717,
0,
0
],
[
-9.14321359,
15.83651048,
0
],
[
0,
0,
6.07613372
]
] | [
[
7.175635895253061,
6.883048521799587,
4.189731472961766
],
[
4.350837771452497,
9.769786088817657,
4.357396306831446
],
[
2.325156790956206,
7.339043262544553,
3.760769192210578
],
[
2.6976261680491556,
8.99425079132291,
1.5559027410382509
],
[
4... | [
true,
true,
true
] | Mo8N14 | Mo4N7 | A7B4 | [
"Mo",
"N"
] | [
0.36363636363636365,
0.6363636363636364
] | [
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019586__trajectory_0__frame_72"
] | [
"alexandria_id:agm1000019586"
] | data/MD/5257/MD_1301650015739833034695257.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13016500157398330346952579677135394819237436499340318525212684716772884062307946767534653247546188803630456267657096435084665444507606... |
PO_1000450977710950057323794 | 10004509777109500573237942051215256195403477411863485562167005070273368602135776653651523357728568175214853516311012698214154675556577673028278979853272535 | 2025-04-25T21:15:09 | DS_xnio123pebli_0 | 1 | VASP | PBE | -38.391282 | [
[
0.01751128,
-0.01209017,
0
],
[
-0.01751128,
0.01209017,
0
],
[
-0.01957335,
-0.00880984,
0
],
[
0.01957335,
0.00880984,
0
]
] | [
[
-0.29790779,
-0.0139579,
0
],
[
-0.01395791,
-0.22709031,
0
],
[
0,
0,
-0.03601084
]
] | false | null | null | null | null | null | 0.021465 | 0.021372 | null | CO_5524279290430919657916804 | 5524279290430919657916804553681932591737958144668100259829647160066963633681247925631619513029416180018602694790459421939964316640675732709410522850290765 | 2434247229366033480048923940920487843465620951017716433719536659309399855562445125413900112581077561703842012675790045119557071397351931283956442293374880 | [
[
16.64614953,
0,
0
],
[
-8.32307476,
14.41598837,
0
],
[
0,
0,
4.77231955
]
] | [
[
3.5238977220897736,
8.725774168381381,
2.880262452287596
],
[
4.799177047910225,
5.690214201618619,
0.49410267728759594
],
[
4.865985121544667,
8.44943942123255,
0.494010857859454
],
[
3.457089648455331,
5.966548948767453,
2.880170632859454
]
] | [
true,
true,
true
] | As2Gd2 | AsGd | AB | [
"As",
"Gd"
] | [
0.5,
0.5
] | [
33,
33,
64,
64
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000014045__trajectory_0__frame_7"
] | [
"alexandria_id:agm1000014045"
] | data/MD/5761/MD_6018201160228465750255761.json | null | null | null | {"input": {"ENAUG": 537.243, "ENMAX": 320.59, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6018201160228465750255761054748491590241786077054230970264651510839449170152279400468052728179522692301573494521113276578424075204787... |
PO_1000458076636049593750899 | 10004580766360495937508991764467884990491771715812200499887046946894684566231171994247596900331479035993699723030954136637405505816513326093512660150315232 | 2025-04-25T21:15:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -10.988214 | [
[
-0.0172452,
0.01656959,
0.02078245
],
[
0.01718082,
-0.00955397,
0.02107969
],
[
0.0084326,
0.01362569,
0.01988273
],
[
-0.00836823,
-0.02064131,
-0.06174487
]
] | [
[
-0.36894541,
0.00788193,
0.00331745
],
[
0.00788189,
-0.40268204,
0.07743885
],
[
0.00331747,
0.07743886,
-0.06387907
]
] | false | null | null | null | null | null | 0.065639 | 0.037921 | null | CO_6064359054227891207817978 | 6064359054227891207817978783228937341567782942849652438673001765876118769579795874956492961112998046511511052911427898251312561226405493637197088084602164 | 6044126015705102441145547362462013315791201718281780613088282403154297339424668988532755515986415943927825723684456385034688492809647134361132663946494393 | [
[
17.71940337,
0,
0
],
[
-8.85970168,
15.34545346,
0
],
[
0,
0,
4.74534282
]
] | [
[
4.368762581916914,
8.329840684246578,
2.7936487564114882
],
[
4.0887972496409315,
10.207458808888552,
0.3922518881848998
],
[
4.877426051290848,
5.201700994241568,
2.8129716974676717
],
[
4.384417497151303,
6.951906432623301,
0.44316780322694105
]
] | [
true,
true,
true
] | AsIn3 | AsIn3 | A3B | [
"As",
"In"
] | [
0.25,
0.75
] | [
33,
49,
49,
49
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013264__trajectory_0__frame_140"
] | [
"alexandria_id:agm1000013264"
] | data/MD/9389/MD_2712449681752781385759389.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27124496817527813857593896947106358544068506127161005888401091414002238124241518387955381953208378955849671315603326958477427080066... |
PO_1000464415308257602517749 | 10004644153082576025177498594581600681729269546093422732135632836786495974650431883897471967032448547647478682662393567044411987132301355953688256236199830 | 2025-04-25T21:15:12 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.011353 | [
[
-0.00275313,
0.00382909,
0.00318064
],
[
-0.01714628,
-0.0032333,
-0.00662194
],
[
0.01027828,
-0.00047492,
0.00258282
],
[
0.00611477,
-0.00267607,
-0.00694577
],
[
-0.009037,
0.00562795,
0.00141017
],
[
0.01170345,
-0.001190... | [
[
-0.64070884,
-0.01676659,
0.02182693
],
[
-0.01676661,
-0.67510632,
0.08740054
],
[
0.02182693,
0.08740054,
-0.07468902
]
] | false | null | null | null | null | null | 0.018663 | 0.009725 | null | CO_6618562362901277708504942 | 6618562362901277708504942360406800672492641496252936207465403999729501193794429408472799701569808334109312474128367732163273067146275821773829829361650279 | 7309164017002966189788085932059479904712854779261205964891065896572637835034886199143202226182893462871583209689191117701564882321977481796358217177744860 | [
[
17.78404694,
0,
0
],
[
-8.89202347,
15.40143643,
0
],
[
0,
0,
3.91888819
]
] | [
[
6.8507064507375794,
9.116990415008976,
2.2631503662707932
],
[
2.0442184865206796,
6.313009210965375,
0.4101770553273911
],
[
2.6743055801204196,
9.838837104744995,
1.9892959514651518
],
[
6.200330427186342,
5.539049912896078,
0.0193067553679721
],
[... | [
true,
true,
true
] | Cl4Cu4 | ClCu | AB | [
"Cl",
"Cu"
] | [
0.5,
0.5
] | [
17,
17,
17,
17,
29,
29,
29,
29
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011924__trajectory_0__frame_31"
] | [
"alexandria_id:agm1000011924"
] | data/MD/5125/MD_7099466985363244501645125.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "709946698536324450164512586865814006046798969261976979897879006300634543860800048966680012367882484306673288523497422355027912697... |
PO_1000464225698189880158845 | 10004642256981898801588455854070916834337512819135517728245455320316284342665624577256669879077131696591164750039165383340070659725437827517487386516916716 | 2025-04-25T21:19:34 | DS_xnio123pebli_0 | 2 | VASP | PBE | -11.637627 | [
[
-0.01456544,
-0.01475439,
0.00098768
],
[
0.02083992,
-0.00739529,
0.00087196
],
[
-0.00860993,
0.02247555,
0.00074583
],
[
0.00233545,
-0.00032586,
-0.00260546
]
] | [
[
-0.20485075,
0.00834654,
-8.6e-7
],
[
0.00834655,
-0.20955035,
0.00261859
],
[
-8.6e-7,
0.0026186,
0.16100851
]
] | false | null | null | null | null | null | 0.02408 | 0.01762 | null | CO_4099573090440657975032053 | 409957309044065797503205399048015914319925922989642509981354576373886862149260136348247166051153785753048667120967620491307680568882997860240609106572448 | 3441179426942532993784751920639661972944753924926794353864167805489044600825282306443773757357380180256623654479158128841035905399928644064543150238744988 | [
[
17.31757611,
0,
0
],
[
-8.65878806,
14.99746085,
0
],
[
0,
0,
5.17837661
]
] | [
[
5.927915919651606,
9.172962368614806,
1.8322200476073252
],
[
2.078111987916577,
8.049083097361331,
1.829076151599862
],
[
4.98377916218563,
5.275556620166022,
1.8201829111773802
],
[
4.32776920342195,
7.49731961385784,
1.8295963713141026
]
] | [
true,
true,
true
] | Cl3In | Cl3In | A3B | [
"Cl",
"In"
] | [
0.75,
0.25
] | [
17,
17,
17,
49
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000015279__trajectory_0__frame_19",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000015279__trajectory_0__frame_20",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000015279__trajectory_0__frame_21",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000015279__trajectory_... | [
"alexandria_id:agm1000015279"
] | data/MD/0781/MD_8153090940987848013720781.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "81530909409878480137207813451441819979973572952939019058086562548231066681177885603548276519569759705890085072513683769613523315942248... |
PO_1000435549608513495606645 | 10004355496085134956066459374245493328477418844464189249500278681478591484830144901767777743901619272872543635587060609084993817015904194182881214213068883 | 2025-04-25T21:59:00 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.347197 | [
[
-0.01460444,
0.01480974,
0.00007211
],
[
0.03338761,
-0.02643298,
0.00768038
],
[
0.01680632,
0.01734109,
0.00011473
],
[
-0.00149094,
-0.01558754,
-0.00689603
],
[
-0.00475435,
-0.01500256,
-0.00010251
],
[
-0.02198028,
0.008... | [
[
-1.09326313,
0.08214012,
-0.03165138
],
[
0.08214018,
-0.88306858,
0.01880488
],
[
-0.03165138,
0.01880486,
0.04769277
]
] | false | null | null | null | null | null | 0.043272 | 0.020606 | null | CO_6105140047447749358879205 | 6105140047447749358879205362017436634798399507229322022909419012743716823165631243347150055358341103004681539813338964774002462322058196047264221083918182 | 12932079869729816361048886167280195056215540133647826404378925459392122950063027602720196188123680093279444896076516682454592023941087856048720063915441218 | [
[
17.34486279,
0,
0
],
[
-8.6724314,
15.0210918,
0
],
[
0,
0,
3.05775463
]
] | [
[
5.568233960495914,
8.194375696601952,
0.4447782059230867
],
[
2.94556833907064,
6.903432574493598,
0.44738472770233756
],
[
3.4437924104720743,
9.449722736628175,
1.9725813317215675
],
[
5.478913208301744,
5.216657396544594,
0.43311501243787764
],
[
... | [
true,
true,
true
] | Cr4O4 | CrO | AB | [
"Cr",
"O"
] | [
0.5,
0.5
] | [
24,
24,
24,
24,
8,
8,
8,
8
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000011739__trajectory_0__frame_28"
] | [
"alexandria_id:agm1000011739"
] | data/MD/7590/MD_3378657654435855326447590.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359... |
PO_1000471589285415863210737 | 10004715892854158632107379329131318379847895115866065339859572513014463388516198264811793841979875033533708410310038385796664973754292243051691891135883038 | 2025-04-25T22:08:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -36.879339 | [
[
0.00245416,
0.00260078,
-0.0004003
],
[
-0.00343666,
0.00606306,
-0.00214627
],
[
-0.00485999,
0.00104053,
0.00353954
],
[
0.0616166,
0.14228298,
-0.00632794
],
[
-0.15155411,
-0.02815754,
0.00853943
],
[
0.09578,
-0.12382981,... | [
[
0.01440793,
-0.00052224,
-0.00420422
],
[
-0.00052223,
0.00957824,
-0.01066787
],
[
-0.00420422,
-0.01066788,
-0.65960021
]
] | false | null | null | null | null | null | 0.156582 | 0.080523 | null | CO_6561061390196919873765999 | 6561061390196919873765999097318203488183807014169355247060186621195119644880363970602329810126967326462648251329600678469362437414520509497578160842920257 | 5494346329595109733627577560866469750686393759569545302198049079269321479103659296515006675938076027984936569254374582798446333442751589220493728829598448 | [
[
16.44175232,
0,
0
],
[
-8.22087616,
14.23897519,
0
],
[
0,
0,
6.23984842
]
] | [
[
5.536446467334495,
7.321060935328475,
2.8859783154737393
],
[
3.228047871103551,
8.25714640002253,
4.962820573088355
],
[
3.567379825437209,
5.783921273811661,
0.8030649973388848
],
[
4.453705943212779,
7.963086644142446,
0.8037672298800717
],
[
... | [
true,
true,
true
] | P3Ti3 | PTi | AB | [
"P",
"Ti"
] | [
0.5,
0.5
] | [
15,
15,
15,
22,
22,
22
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000015943__trajectory_0__frame_0"
] | [
"alexandria_id:agm1000015943"
] | data/MD/2711/MD_1729640648084824799522711.json | null | null | null | {"input": {"ENAUG": 482.848, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "17296406480848247995227110901273737440141580030183077783415277788217229690720822901821754426972605054294134221736432989768812316804516... |
PO_1000543216240024799065525 | 10005432162400247990655252030479104992177767123870105692413095803764647552926204688644681902141285517767455991598749182052256037377795913343808812767923533 | 2025-04-25T22:21:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.599322 | [
[
-0.01099711,
0.00257978,
0
],
[
0.01099711,
-0.00257978,
0
],
[
-0.00234678,
-0.00012776,
0
],
[
0.00234678,
0.00012776,
0
]
] | [
[
-1.11449161,
-0.0253352,
0
],
[
-0.02533556,
-1.09949625,
0
],
[
0,
0,
-0.02292921
]
] | false | null | null | null | null | null | 0.011296 | 0.006823 | null | CO_5255977294311877975266113 | 5255977294311877975266113553416745793126727416467432270533144074164670118050313636544777570507220652733302900244611201027247661878034806330571488067557652 | 12856635571904306643618408655444790831372224273448645217816195825518971878530183351309595540550425725098064201533971341853531617622179960123124415344970582 | [
[
16.03006604,
0,
0
],
[
-8.01503302,
13.88244441,
0
],
[
0,
0,
3.66810273
]
] | [
[
4.943580354156931,
7.311075512482338,
0.16466784417769592
],
[
3.0711606781901515,
6.571713598612362,
1.9987747809340557
],
[
4.965996157304625,
7.318032838322854,
1.9987748176150828
],
[
3.049328930498625,
6.564066731758001,
0.164786580663066
]
] | [
true,
true,
true
] | Ni2O2 | NiO | AB | [
"Ni",
"O"
] | [
0.5,
0.5
] | [
28,
28,
8,
8
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000013465__trajectory_2__frame_17"
] | [
"alexandria_id:agm1000013465"
] | data/MD/3720/MD_6178926077795182373813720.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6178926077795182373813720655167427621166714998895948504029888453733897400179276451869279734092640689244541869153011502031020127823499... |
PO_1000564999505566174353294 | 10005649995055661743532948572750048174227683347256569942596947078975128074426101469472603939348497058207721983442999482256389600554869853819478771944002623 | 2025-04-25T22:21:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.737258 | [
[
0.00171586,
-0.00648784,
-0.00039316
],
[
0.00401136,
-0.00248338,
0.00161779
],
[
-0.00002917,
-0.00432199,
-0.00041569
],
[
-0.00366071,
0.00789591,
-0.00101556
],
[
-0.00203733,
0.00539729,
0.00020662
]
] | [
[
-0.33712166,
0.01003531,
0.00218391
],
[
0.01003533,
-0.35236779,
0.00235441
],
[
0.0021839,
0.00235442,
0.01072083
]
] | false | null | null | null | null | null | 0.008762 | 0.006117 | null | CO_1031582154744545696798153 | 10315821547445456967981535669264774154029580255699842279654548543679290477208751432907631722212941323563352161298002428979321785474412212737695777100168801 | 7375601251790429973949614088657323357639695226966831157111537021680827124646931214525529864303155895226847620552929926709700492251553282579013012371347894 | [
[
16.92841288,
0,
0
],
[
-8.46420644,
14.6604356,
0
],
[
0,
0,
5.32134992
]
] | [
[
2.529920071994237,
7.768169139283155,
0.0001597469245984
],
[
4.790803734093847,
8.990094162681045,
5.320931768323287
],
[
5.162728752137375,
5.6419559019102365,
2.6607588244747395
],
[
3.794576369943254,
8.14317853719612,
2.6608054395000384
],
[
... | [
true,
true,
true
] | Se3Yb2 | Se3Yb2 | A3B2 | [
"Se",
"Yb"
] | [
0.6,
0.4
] | [
34,
34,
34,
70,
70
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000005614__trajectory_1__frame_7"
] | [
"alexandria_id:agm1000005614"
] | data/MD/6271/MD_8152537264335844940436271.json | null | null | null | {"input": {"ENAUG": 572.871, "ENMAX": 364.735, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "815253726433584494043627108532606804422225042456845421893701629736675646425541334921121624328705174996436425688213429689632708606878... |
PO_1000537580175233786010932 | 10005375801752337860109324126630371582839158822861507457169102181517873182214803671713537383899562722209601529350257693504719969619924106973186857356836387 | 2025-04-25T22:25:54 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.182248 | [
[
0.00423229,
0.00090247,
0.00413557
],
[
0.01404415,
0.00906501,
-0.00579313
],
[
-0.01404415,
0.00906501,
-0.00579313
],
[
-0.00423229,
0.00090247,
0.00413557
],
[
0,
0.00647632,
0.00871013
],
[
0,
-0.00276553,
0.00150841
... | [
[
-0.14812901,
0,
0
],
[
0,
-0.05162439,
0.0003634
],
[
0,
0.0003634,
-0.02378494
]
] | false | null | null | null | null | null | 0.026615 | 0.012879 | null | CO_2215117991619771277044173 | 2215117991619771277044173991864760394325023450538121901630628732113714695739334182403825827432473537890016281266003980142126539489680948419974166446318806 | 6092034749950068874444951310829697110093445573707750926020159097086517143728545954790374116703769939988173775946514054578640035287404539165094042352280287 | [
[
18.33705406,
0,
0
],
[
-9.16852703,
15.88035464,
0
],
[
0,
0,
7.67845552
]
] | [
[
6.682378880109654,
10.63749573290124,
3.86245700756188
],
[
2.4834244555655416,
5.236459282982388,
7.672179764734394
],
[
6.685102574434458,
5.236459282982388,
7.672179764734394
],
[
2.4861479665198036,
10.63749573290124,
3.86245700756188
],
[
4.... | [
true,
true,
true
] | Cl6Eu2 | Cl3Eu | A3B | [
"Cl",
"Eu"
] | [
0.75,
0.25
] | [
17,
17,
17,
17,
17,
17,
63,
63
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000010057__trajectory_1__frame_76"
] | [
"alexandria_id:agm1000010057"
] | data/MD/8785/MD_7725539005075782898388785.json | null | null | null | {"input": {"ENAUG": 549.628, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "77255390050757828983887850238468085106886711539797508992464212213943117401818389213809919779914193148449670541864378644937586693985448... |
PO_1000548111524994877112246 | 10005481115249948771122460549512781015269597138639643379693502610122962373337089838556623829091956713044350721604396545100108818279795430564505969341967836 | 2025-04-25T22:25:56 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.471145 | [
[
-0.00537342,
0.00101854,
-0.00144075
],
[
0.00207889,
0.00285556,
-0.00203728
],
[
0.00326574,
0.00741005,
0.00486338
],
[
-0.00241119,
-0.00612361,
-0.00485132
],
[
-0.0008343,
-0.00510619,
0.00125652
],
[
-0.0001945,
0.00198... | [
[
-0.11410387,
-0.0663931,
-0.0851745
],
[
-0.06639307,
-0.02393256,
-0.00225525
],
[
-0.0851745,
-0.00225526,
-0.05012129
]
] | false | null | null | null | null | null | 0.009446 | 0.006054 | null | CO_2288656782849750799458222 | 2288656782849750799458222782753340445126113073454885856441090176051398450120260116288487277748151462390118428293377882001340207961828727952455443849964271 | 8275362813779860066179756184716738771777029746669356426855542420082837086368845254751769613130393592749540026515224054602123895019719567051869871900778471 | [
[
19.07524085,
0,
0
],
[
-9.53762043,
16.51964316,
0
],
[
0,
0,
4.09072696
]
] | [
[
6.52194730605383,
11.918680692364138,
2.89374036691614
],
[
3.383660833679473,
4.916718266210377,
2.657105148050029
],
[
1.8756707191230042,
8.875666277968946,
2.5137005828329997
],
[
7.571293569706177,
7.290276289100178,
2.961478387388623
],
[
3... | [
true,
true,
true
] | As5Bi5 | AsBi | AB | [
"As",
"Bi"
] | [
0.5,
0.5
] | [
33,
33,
33,
33,
33,
83,
83,
83,
83,
83
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000011182__trajectory_0__frame_15"
] | [
"alexandria_id:agm1000011182"
] | data/MD/3908/MD_5582508570678599105253908.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 260.85, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "558250857067859910525390870356800671216983320024052008192369028675618834204376938628997962857870987704454044341972152575230590018890... |
PO_1000573915706897289646933 | 10005739157068972896469332869613214233531344514263137311980239589171141390445771684499374023848884988558293357799650004902877020380248873367736855569620518 | 2025-04-25T22:25:54 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.014378 | [
[
0.63973521,
0.3816634,
0.2511576
],
[
-0.63064965,
-0.38538517,
0.23677517
],
[
0.63064965,
-0.38538517,
0.23677517
],
[
-0.63973521,
0.3816634,
0.2511576
],
[
0,
0.10733147,
-0.19472079
],
[
0,
-0.15263432,
-0.16594523
... | [
[
3.56584723,
0,
0
],
[
0,
1.91983152,
-0.00969249
],
[
0,
-0.0096925,
1.69297385
]
] | false | null | null | null | null | null | 0.786135 | 0.596359 | null | CO_9821763241594138854399871 | 9821763241594138854399871995256753263852949301158992414141168091295056375335150076459907861130238801894698847102806392336521789920832930887334324400929531 | 8823834637482371838575368146206235876369978216791056075381726016080886836627040096309531405923049126093572074364808606622664866421090604421899972446813906 | [
[
18.33705406,
0,
0
],
[
-9.16852703,
15.88035464,
0
],
[
0,
0,
7.71992691
]
] | [
[
6.612261194368675,
10.574666538999997,
3.8374032809931
],
[
2.56340096673661,
5.284608835857959,
7.648623503479705
],
[
6.605126063263391,
5.284608835857959,
7.648623503479705
],
[
2.556265835631323,
10.574666538999997,
3.8374032809931
],
[
4.584... | [
true,
true,
true
] | Cl6Eu2 | Cl3Eu | A3B | [
"Cl",
"Eu"
] | [
0.75,
0.25
] | [
17,
17,
17,
17,
17,
17,
63,
63
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000010057__trajectory_0__frame_19",
"alexandria_1d__file_alex_go_aaa_001__id_agm1000010057__trajectory_0__frame_20",
"alexandria_1d__file_alex_go_aaa_001__id_agm1000010057__trajectory_0__frame_21",
"alexandria_1d__file_alex_go_aaa_001__id_agm1000010057__trajectory_... | [
"alexandria_id:agm1000010057"
] | data/MD/8785/MD_7725539005075782898388785.json | null | null | null | {"input": {"ENAUG": 549.628, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "77255390050757828983887850238468085106886711539797508992464212213943117401818389213809919779914193148449670541864378644937586693985448... |
PO_1000557260033011070082765 | 10005572600330110700827651434722968773902702133152984968921727925570206871227676268584580715535160921091201588831978135210475350478047415040819593104409185 | 2025-04-25T19:58:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.893964 | [
[
-0.0004755,
0.00161469,
0.00126603
],
[
-0.00018804,
-0.00170337,
-0.00204406
],
[
-0.00035028,
-0.00018364,
-0.00028099
],
[
0.00131095,
0.00054098,
0.00138507
],
[
0.00061423,
-0.00014671,
0.00020073
],
[
0.0010546,
0.001737... | [
[
-0.37477172,
0.00373688,
0.00392246
],
[
0.00373689,
-0.36925957,
0.00413289
],
[
0.00392244,
0.00413287,
0.00105477
]
] | false | null | null | null | null | null | 0.009047 | 0.002877 | null | CO_1253020229229307067221389 | 12530202292293070672213898193110318669485576751204619105845076399115781152264140317757959990114420797575080673596101323257192995563791227054139362124981404 | 6236499737437255621521899439679436725769139747217726466728507195197459976599775745325114503760737765407986277397566895126495969376106576196197986035087149 | [
[
18.92557035,
0,
0
],
[
-9.46278517,
16.3900247,
0
],
[
0,
0,
7.58223831
]
] | [
[
8.45752625591941,
9.443816190765125,
1.3138577607727269
],
[
3.4136893460660565,
10.648594786183578,
5.34203150212619
],
[
2.8724470837631904,
7.22847735071803,
3.8544651166056614
],
[
1.6622784570066793,
8.331489463272948,
0.2322474472649226
],
[
... | [
true,
true,
true
] | I9Rh3 | I3Rh | A3B | [
"I",
"Rh"
] | [
0.75,
0.25
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
45,
45,
45
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017146__trajectory_0__frame_33"
] | [
"alexandria_id:agm1000017146"
] | data/MD/1592/MD_3513121975554981161821592.json | null | null | null | {"input": {"ENAUG": 483.778, "ENMAX": 339.3375, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "35131219755549811618215924434932443592528283270820081885494999273319464140070538289746113687949684023632775436898138837105051968920... |
PO_1000571729292340495297465 | 10005717292923404952974654167664359638372076262835529444398371524066592107346854657368994800135865141707938993906904164170061589680089058747995476278971224 | 2025-04-25T19:58:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.651827 | [
[
-0.00440077,
0.01751273,
-0.00103883
],
[
0.00361359,
-0.00117105,
0.00105765
],
[
-0.00808549,
-0.00463719,
0.00102429
],
[
0.00643679,
0.00443108,
-0.00483727
],
[
0.00609616,
-0.00431932,
0.00029647
],
[
-0.00204739,
0.0016... | [
[
-0.18752171,
0.01976516,
0.00689364
],
[
0.01976515,
-0.11433693,
0.01402479
],
[
0.00689364,
0.0140248,
-0.01709543
]
] | false | null | null | null | null | null | 0.018087 | 0.008558 | null | CO_8157994635874091658347204 | 8157994635874091658347204195259996497042312657813760474798509070900308495104116776273944629508334844898091871681744022229073877080850525510555303642392170 | 1738040163104734643279421110701439090211988658713835000228947442877742304425837920399436131853310048028470613108819000317300814643323868859225916562508676 | [
[
19.46372043,
0,
0
],
[
-9.73186021,
16.85607634,
0
],
[
0,
0,
3.67512315
]
] | [
[
7.1461881657345785,
8.277150159838675,
3.1976403087387077
],
[
1.696472863173117,
11.561875720212791,
3.203715287305658
],
[
4.929391180241222,
5.237574991173669,
3.192473489853354
],
[
2.5817161504066446,
8.578997818485773,
1.3778649332379105
],
[
... | [
true,
true,
true
] | Cl6Ga2 | Cl3Ga | A3B | [
"Cl",
"Ga"
] | [
0.75,
0.25
] | [
17,
17,
17,
17,
17,
17,
31,
31
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017940__trajectory_0__frame_92"
] | [
"alexandria_id:agm1000017940"
] | data/MD/4408/MD_6825029697220553721004408.json | null | null | null | {"input": {"ENAUG": 490.69, "ENMAX": 353.37125, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6825029697220553721004408539920504652744589573659275546681204280063577882147279737978924579546500385562986512173313004653878049770... |
PO_1000555172758368395797140 | 1000555172758368395797140980523620254396776974950307379283269558849775410726763335285054571773235205582947373859799817895735434894823372260610034709658127 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -115.018272 | [
[
0.15205158,
0.03485304,
0
],
[
0.17197568,
0.00513074,
0
],
[
0.15149062,
-0.0281564,
0
],
[
-0.13431883,
0.08949703,
0
],
[
-0.07164221,
-0.00123924,
0
],
[
-0.12716041,
-0.09610896,
0
],
[
-0.00914568,
-0.000... | [
[
0.38870165,
0.04911024,
0
],
[
0.04911027,
-1.27107574,
0
],
[
0,
0,
0.15950669
]
] | false | null | null | null | null | null | 0.205881 | 0.12914 | null | CO_1698225964072411513386598 | 1698225964072411513386598355676080083401303115564647105091126624220575801565615181519143198062333075786366241769746088029860115398335987483849288872260527 | 6838940986781967040699052796776757658269690824610950072532479355559796082670276043653542463512608177426272738515224527969647342494804044396838058699050128 | [
[
17.52112885,
0,
0
],
[
-8.76056443,
15.17374269,
0
],
[
0,
0,
4.62997395
]
] | [
[
5.578062846200378,
9.77899403173775,
1.4570379398486206
],
[
1.8606808053242405,
7.531939058238808,
1.4569314504477706
],
[
5.681983904247902,
5.441315812415871,
1.4568904751783132
],
[
3.182066786987479,
5.393926393145878,
3.771938936232369
],
[
... | [
true,
true,
true
] | Eu6N6 | EuN | AB | [
"Eu",
"N"
] | [
0.5,
0.5
] | [
63,
63,
63,
63,
63,
63,
7,
7,
7,
7,
7,
7
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017648__trajectory_1__frame_0",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017648__trajectory_1__frame_19",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017648__trajectory_1__frame_20",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017648__trajectory_1... | [
"alexandria_id:agm1000017648"
] | data/MD/3382/MD_1127076293863996124233382.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11270762938639961242333826946894224379208073769010284041537728604083985547140646417401190492458172206705640827336513381303013317539518... |
PO_1000564541826170234457115 | 10005645418261702344571154372222652213004272187940529440709486601665911860740192415542949044353831316921547049049738618926660833491249358801874401400079603 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -69.54972 | [
[
0.00357408,
-0.00099758,
-0.00047251
],
[
-0.00468364,
0.00025258,
-0.00062186
],
[
0.00212952,
-0.00350362,
-0.00054534
],
[
-0.00421054,
-0.00044546,
-0.00069244
],
[
0.00228362,
-0.00277377,
-0.00044321
],
[
0.00216272,
-0.... | [
[
-0.45459124,
0.00403318,
0.00043413
],
[
0.00403316,
-0.47098783,
0.00080999
],
[
0.00043413,
0.00080999,
0.08004849
]
] | false | null | null | null | null | null | 0.004859 | 0.004057 | null | CO_2664938590087762327439930 | 2664938590087762327439930529781638873958466578004375232027217164264873560757606474539765384951756450508834090914746564654482534901429588016960766676780251 | 12358460052046637864667092414684720963168003493409520650982132799029570621940658501141754146420090417398415733134367218858527883521397124614054303194615476 | [
[
16.54543096,
0,
0
],
[
-8.27271548,
14.32876353,
0
],
[
0,
0,
6.58569098
]
] | [
[
3.8405701070987943,
8.681242439952577,
3.768692945337155
],
[
2.9708998995379345,
6.150069228130783,
3.7686158268957795
],
[
5.5974298172468115,
6.6619084230622665,
3.768668841708168
],
[
2.9800262765283163,
6.139797080843761,
0.4760408112243278
],
[... | [
true,
true,
true
] | F6Gd2 | F3Gd | A3B | [
"F",
"Gd"
] | [
0.75,
0.25
] | [
9,
9,
9,
9,
9,
9,
64,
64
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017834__trajectory_1__frame_19",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017834__trajectory_1__frame_20",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017834__trajectory_1__frame_21",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017834__trajectory_... | [
"alexandria_id:agm1000017834"
] | data/MD/7145/MD_1085280347057696444307145.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641... |
PO_1000594696759429172809204 | 1000594696759429172809204467733799236792194347282400555049063256175198089949378544792482138076453620242347866452694123141795770853907017716823016781858858 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -69.118017 | [
[
0.05973504,
0.23780604,
-0.25253519
],
[
-0.1882356,
-1.08850983,
-0.13688918
],
[
0.23749059,
-0.2327677,
0.03421909
],
[
-0.09933294,
0.64373924,
0.55573739
],
[
-0.33961524,
0.35123646,
0.04007948
],
[
-0.57606189,
-0.13893... | [
[
-2.56814509,
0.33323557,
1.74960806
],
[
0.33323571,
-4.96028879,
0.35305128
],
[
1.74960807,
0.35305129,
-4.99799434
]
] | false | null | null | null | null | null | 1.113115 | 0.536378 | null | CO_2567635257803818219603984 | 2567635257803818219603984243991943919721378119324530178504250630385682695206761904200544132371903697152927064503124593493330237404885142026996595032983608 | 7000483860023709562289503204943967610925223844425937028637337207921447247353604699220803890137829387354291010871260817189634587095986028480711786341000028 | [
[
18.48735876,
0,
0
],
[
-9.24367938,
16.01052234,
0
],
[
0,
0,
3.92473035
]
] | [
[
5.204593775866618,
10.326218215546483,
-0.296718798329019
],
[
2.5164617450729176,
8.32931926552875,
-0.2369311438111695
],
[
6.697407508420931,
7.867935717785352,
3.583275041808864
],
[
4.043872073753141,
5.008291679586474,
-0.3287714038933095
],
[
... | [
true,
true,
true
] | Ni8O8 | NiO | AB | [
"Ni",
"O"
] | [
0.5,
0.5
] | [
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017817__trajectory_0__frame_95"
] | [
"alexandria_id:agm1000017817"
] | data/MD/9317/MD_8072120899216819771959317.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "80721208992168197719593179508456650715394719556255835710970008146310258433644949602972495467984364217916625852408894953222413333546370... |
PO_1000567856586701975138803 | 10005678565867019751388030468223532023445525426775271872766757541269449676749594675568536761137254179886891808919723357929992167790946144188279766379259116 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.33882 | [
[
0.00240113,
0.00415346,
0.00177261
],
[
0.00344766,
0.00174148,
0.00270697
],
[
-0.00392787,
-0.00056702,
0.00300264
],
[
-0.00258959,
0.00161792,
-0.00082165
],
[
0.00238135,
-0.00243348,
-0.00182804
],
[
-0.00150265,
0.00150... | [
[
-1.12387572,
0.00664568,
0.00065041
],
[
0.00664569,
-1.1351375,
-0.00927623
],
[
0.0006504,
-0.00927622,
-0.01720303
]
] | false | null | null | null | null | null | 0.007275 | 0.004374 | null | CO_5762837600100290354900141 | 5762837600100290354900141626496309594911497323067674669942243273759085526454367986648333595703212395824920245045652990286582820169565352919351872654974211 | 1153675452801179076306763786355887187548909815108760504504596866000038102024311514486882719638688067757436839735904782731741985232785207509716999753398537 | [
[
18.40665366,
0,
0
],
[
-9.20332683,
15.94062967,
0
],
[
0,
0,
5.75599638
]
] | [
[
7.569040822266456,
8.44020394906594,
4.793846473505082
],
[
3.8200699636295665,
11.158279768640334,
4.793924409696067
],
[
4.253238161807225,
5.529395077153074,
4.785251331910647
],
[
2.822619015823533,
7.1767748276166206,
1.9151301078367493
],
[
... | [
true,
true,
true
] | Tl8V2 | Tl4V | A4B | [
"Tl",
"V"
] | [
0.8,
0.2
] | [
81,
81,
81,
81,
81,
81,
81,
81,
23,
23
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018008__trajectory_1__frame_51"
] | [
"alexandria_id:agm1000018008"
] | data/MD/2445/MD_7767343471024591150732445.json | null | null | null | {"input": {"ENAUG": 526.568, "ENMAX": 329.59375, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7767343471024591150732445256817879524099034210380049465877993486085473592754758151384344994137516674234105503897605721188082683548... |
PO_1000594441443087737763405 | 10005944414430877377634056705196977210661889957955976974295870289109389669967143059720930501750787285719243308836785109580842547812835505007730952504633669 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.758837 | [
[
-0.0954949,
0.0413428,
-0.08025666
],
[
0.01867543,
0.03914956,
0.03967615
],
[
-0.03509357,
0.00251185,
-0.0223941
],
[
0.0330647,
0.01329385,
0.0230125
],
[
-0.03970528,
0.02373951,
-0.04254297
],
[
0.06777248,
0.07457654,
... | [
[
-0.89047195,
-0.14621664,
-0.43446246
],
[
-0.14621666,
-0.25644141,
-0.08534625
],
[
-0.43446245,
-0.08534624,
0.70079937
]
] | false | null | null | null | null | null | 0.171966 | 0.111963 | null | CO_2290690221396700182602520 | 2290690221396700182602520608863306984394723276964982990268981096290837501718159657691010060794939471626580315492689511355849673831862383365930871565691197 | 9665187380870232352740103105892918459337096170604483023685951227390115305306274867067544207883158589055341831220996573559218285750109400115271523346881969 | [
[
18.57024517,
0,
0
],
[
-9.28512258,
16.08230407,
0
],
[
0,
0,
8.59620029
]
] | [
[
5.3072861926305315,
9.749587097261111,
5.05403160263398
],
[
1.4043085901550683,
6.7476531227651035,
3.3913551442762
],
[
6.686331168415184,
7.2255740084510665,
1.0832369413959033
],
[
3.074306039788642,
6.495319842030315,
6.213422798171011
],
[
... | [
true,
true,
true
] | Tl9Yb3 | Tl3Yb | A3B | [
"Tl",
"Yb"
] | [
0.75,
0.25
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
70,
70,
70
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017199__trajectory_0__frame_10"
] | [
"alexandria_id:agm1000017199"
] | data/MD/5192/MD_6923930258113905916615192.json | null | null | null | {"input": {"ENAUG": 572.871, "ENMAX": 364.735, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "692393025811390591661519249516448408839769409315603742187062975054051503698942019458807444653769302036317663780461807155477233582727... |
PO_1000598887384056980562883 | 10005988873840569805628832861331814193703631953317931817619516013430533698936906544144155797224530029919144056590594285695256573340708559117438459193072485 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -19.807348 | [
[
0.0119664,
-0.02083413,
0
],
[
-0.00188658,
0.0247524,
0
],
[
0.01063456,
-0.01595121,
0
],
[
-0.02071437,
0.01203294,
0
]
] | [
[
-0.41035705,
0.0584547,
0
],
[
0.05845472,
-0.45144435,
0
],
[
0,
0,
0.01738027
]
] | false | null | null | null | null | null | 0.024824 | 0.022994 | null | CO_9501175252067295351199377 | 9501175252067295351199377848373809661551547108269211000005094907965772975706609803824000641855183243743223701592320119420002245265864405838206301761307338 | 9969943841015343519632308858667469742066534444140272276929372515286355603500246685065814058078650763950415683707478442732205899909830049717523677510376018 | [
[
17.78386839,
0,
0
],
[
-8.8919342,
15.40128181,
0
],
[
0,
0,
2.49164338
]
] | [
[
3.6035362676737845,
10.283063923581288,
1.24582169
],
[
4.838027145660794,
6.740148743649981,
0
],
[
4.914361466964673,
4.959489657866944,
1.24582169
],
[
4.427943766458776,
8.819861140888968,
0
]
] | [
true,
true,
true
] | Ni2P2 | NiP | AB | [
"Ni",
"P"
] | [
0.5,
0.5
] | [
28,
28,
15,
15
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000002418__trajectory_0__frame_25"
] | [
"alexandria_id:agm1000002418"
] | data/MD/2233/MD_1542317711266624463702233.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 459.93125, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "154231771126662446370223314450991238954471986580107629731663017494469273764871190853029874951141478107766945034396760621606396391... |
PO_1000530494631936419868357 | 10005304946319364198683578454177244603807806096311156317895546649544986147913113162718916094954326897775240113682442600723411140399219066299395625896767084 | 2025-04-25T14:48:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -137.862175 | [
[
0.00235864,
-0.00811625,
0.00622559
],
[
0.01825183,
-0.01189598,
-0.00310449
],
[
0.00300294,
-0.00220669,
-0.00907058
],
[
0.00205947,
-0.01128713,
-0.02055312
],
[
0.01178264,
-0.01552263,
0.00278093
],
[
-0.01467581,
-0.00... | [
[
-0.23952358,
-0.01281091,
0.00297031
],
[
-0.01281091,
-0.20956848,
-0.00804663
],
[
0.00297031,
-0.00804663,
-0.06269481
]
] | false | null | null | null | null | null | 0.040007 | 0.017139 | null | CO_1695374639448246978656131 | 1695374639448246978656131996167154829147429998840675400996426927706644917202940502401097517978176669780017940756490436647915777938395180249706395993331027 | 4387141708180513316747720225832907870954600477643134937690677002832607419304433864497247977828909855903634404592502380420920971001728812603996580315890377 | [
[
18.0341777,
0,
0
],
[
-9.01708885,
15.61805602,
0
],
[
0,
0,
8.7121571
]
] | [
[
6.789104697649735,
7.843176889487729,
7.530380171315152
],
[
3.93034461231077,
9.09466780496803,
6.489564637684739
],
[
1.883569320224323,
8.480066689191231,
7.716570817075809
],
[
2.8921586610722576,
7.393112150062191,
1.510717575352569
],
[
5.6... | [
true,
true,
true
] | Al8O12 | Al2O3 | A3B2 | [
"Al",
"O"
] | [
0.4,
0.6
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018947__trajectory_1__frame_1"
] | [
"alexandria_id:agm1000018947"
] | data/MD/3887/MD_9968774893621819045723887.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "99687748936218190457238877271567667673024769283379127839470969733133094005354513746402102278699934881748579351168717581846265200955102... |
PO_1000505945802768139625691 | 10005059458027681396256911761366203194215501542276945065328754123195870185272966455961552034266331157365403452006892537885640494068746770021311418249878114 | 2025-04-25T15:04:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -20.44619 | [
[
0.00129964,
-0.00173681,
-0.00414097
],
[
0.00064451,
0.00166922,
0.00409548
],
[
-0.00135932,
-0.00450781,
0.00031566
],
[
-0.00385446,
0.00167037,
-0.000358
],
[
0.00084011,
0.00299488,
0.00146734
],
[
0.00242951,
-0.0000898... | [
[
-0.10975699,
-0.03029771,
-0.00405929
],
[
-0.03029771,
-0.1184274,
-0.00021967
],
[
-0.00405929,
-0.00021967,
0.00309217
]
] | false | null | null | null | null | null | 0.004719 | 0.004052 | null | CO_4255908546123573098648816 | 4255908546123573098648816632799878197496972260081058349709790135986270912025155782054151027519629952645172072108193181972978922046288834629051181306467948 | 11291956748181366383001372352374717985754311714178285781630092260424349819985536073783165572691696019393117006944451631359745671274969179463682261270090063 | [
[
18.07309683,
0,
0
],
[
-9.03654841,
15.65176098,
0
],
[
0,
0,
9.94877916
]
] | [
[
5.15502347915527,
7.972521682104011,
6.68681573133063
],
[
4.05682024509151,
9.398955249178558,
0.8124465556163305
],
[
4.028195440349623,
4.9408887425098955,
1.6704610069802508
],
[
3.202035508339663,
6.557891577537311,
9.044475327423807
],
[
5.... | [
true,
true,
true
] | Ba3Te3 | BaTe | AB | [
"Ba",
"Te"
] | [
0.5,
0.5
] | [
56,
56,
56,
52,
52,
52
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005546__trajectory_1__frame_5"
] | [
"alexandria_id:agm1000005546"
] | data/MD/4508/MD_7576825812691804003614508.json | null | null | null | {"input": {"ENAUG": 368.792, "ENMAX": 234.0125, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "75768258126918040036145085678710160165495971125311215828406609466135783903169338102798677611910659140621539251900548301468486708267... |
PO_1000548557888508893528946 | 1000548557888508893528946579137449376572001555209666819012834139591512902709726401167757910725460181407632996660065685660862867611065974345979290554667007 | 2025-04-25T15:04:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.30025 | [
[
-0.00271772,
0.00078158,
-0.00019603
],
[
-0.00099131,
-0.00119242,
-0.00240541
],
[
0.00586002,
-0.00223946,
-0.00008797
],
[
-0.00387043,
-0.00301911,
0.00362971
],
[
0.0043962,
0.00275971,
0.00030589
],
[
-0.00156938,
0.001... | [
[
-0.1467617,
-0.0191009,
0.00609561
],
[
-0.0191009,
-0.11835454,
0.00345884
],
[
0.00609561,
0.00345885,
-0.00846596
]
] | false | null | null | null | null | null | 0.006274 | 0.004555 | null | CO_3518676689358130147454930 | 3518676689358130147454930741829436123180500601217682379861061703917635479270089742744994346252618693009420013118883480195617844631125434357486475184651030 | 2744896264490420512057946882301647627748795530334729479572054024443646736434138690655934231132360535661056931764807995090937979585974398510404219435319254 | [
[
18.93797034,
0,
0
],
[
-9.46898517,
16.40076341,
0
],
[
0,
0,
5.8318091
]
] | [
[
3.992390604914684,
8.662871424612346,
1.173526080843168
],
[
4.304810585683218,
8.999983704252971,
4.089272763770831
],
[
1.9887269244740597,
7.396701819932768,
4.088279781635374
],
[
8.669430501155114,
8.357643705109467,
2.737451133221909
],
[
7... | [
true,
true,
true
] | Ge3N4 | Ge3N4 | A4B3 | [
"Ge",
"N"
] | [
0.42857142857142855,
0.5714285714285714
] | [
32,
32,
32,
7,
7,
7,
7
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000003282__trajectory_2__frame_3"
] | [
"alexandria_id:agm1000003282"
] | data/MD/5257/MD_1301650015739833034695257.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13016500157398330346952579677135394819237436499340318525212684716772884062307946767534653247546188803630456267657096435084665444507606... |
PO_1000514074997418459401840 | 10005140749974184594018400991221239097172705712051170596267028937425592097213861083953653082786125245012785985001081645003550120290084483229299679653730332 | 2025-04-25T15:21:11 | DS_xnio123pebli_0 | 1 | VASP | PBE | -108.373407 | [
[
-0.02100851,
-0.0072077,
-0.00025726
],
[
-0.01510265,
-0.00361292,
0.02280068
],
[
-0.01510265,
-0.00361292,
-0.02280068
],
[
-0.02100851,
-0.0072077,
0.00025726
],
[
0.05845196,
0.01460942,
0.00683775
],
[
0.05845196,
0.0146... | [
[
-0.07641841,
0.03388024,
0
],
[
0.03388025,
-0.19672482,
0
],
[
0,
0,
-0.24122974
]
] | false | null | null | null | null | null | 0.060637 | 0.033619 | null | CO_9114071095411360056994427 | 91140710954113600569944271471082302541384686773363693762054233848057621110546804670580317550046353675685272342660755802740740667549705351470128139561499 | 11677374588337070697421583680508420061098222031782657354834444490795117426286102112172420357875209365756055485754687989414678817076490346366757059152165663 | [
[
19.45499416,
0,
0
],
[
-9.72749708,
16.84851917,
0
],
[
0,
0,
7.79805278
]
] | [
[
9.29171143641413,
9.613203308772873,
0.285404442818971
],
[
1.5570923251420377,
7.551193246507821,
3.8285240388549644
],
[
1.5570923251420377,
7.551193246507821,
0.0705023511450356
],
[
9.29171143641413,
9.613203308772873,
3.613621947181029
],
[
... | [
true,
true,
true
] | Eu6N6 | EuN | AB | [
"Eu",
"N"
] | [
0.5,
0.5
] | [
63,
63,
63,
63,
63,
63,
7,
7,
7,
7,
7,
7
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000008752__trajectory_0__frame_31"
] | [
"alexandria_id:agm1000008752"
] | data/MD/2680/MD_2735075234443329357572680.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27350752344433293575726800067655380003115804874682055421714284330566947408608537909525445315948565535784303752748994040262090203177927... |
PO_1000528805913776866108249 | 10005288059137768661082491485749814181650190314574517093142323797474927629352452371240271326799954750232339786268057291920280021434509480433472314309158126 | 2025-04-25T15:37:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -42.336739 | [
[
0.03616558,
-0.00231741,
0.05638735
],
[
0.01727348,
0.04050235,
0.00892139
],
[
0.05784559,
-0.0043782,
-0.07058984
],
[
-0.04853794,
0.03537218,
-0.07471536
],
[
-0.05518468,
-0.04798369,
-0.03388941
],
[
-0.00756203,
-0.021... | [
[
-2.31305462,
0.10862289,
0.03276912
],
[
0.10862286,
-2.39821888,
0.21073382
],
[
0.03276912,
0.21073381,
-0.09886979
]
] | false | null | null | null | null | null | 0.116088 | 0.082646 | null | CO_4242990930816510126884275 | 4242990930816510126884275918682008638649652933319064820853947028515490007673953936066851857399332530805186458914383383931227971465647414668095567943281135 | 4101449741840454685149061387312957393866280905756041933174669293500573023387429417202818440487565813337678495508153310553401826984140977178447299880654403 | [
[
17.8203989,
0,
0
],
[
-8.91019945,
15.43291815,
0
],
[
0,
0,
3.63892207
]
] | [
[
6.55263115520765,
8.308204844588085,
2.304564462528975
],
[
2.3533396923373693,
6.517002027668477,
2.315638393783179
],
[
4.258587860088091,
8.214938473015462,
0.4818076921993972
],
[
6.491379860230511,
7.83371221393644,
0.48679934715969897
],
[
... | [
true,
true,
true
] | Mn3O3 | MnO | AB | [
"Mn",
"O"
] | [
0.5,
0.5
] | [
25,
25,
25,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013992__trajectory_0__frame_181"
] | [
"alexandria_id:agm1000013992"
] | data/MD/7590/MD_3378657654435855326447590.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359... |
PO_1000529850848852124421478 | 10005298508488521244214789534064232284362763734817438927605332676727529072158943839954123231589592575421808795651770554614558823503156577332993306311359257 | 2025-04-25T15:45:13 | DS_xnio123pebli_0 | 1 | VASP | PBE | -51.450626 | [
[
0.01688583,
-0.01512488,
0.01170587
],
[
0.03183791,
-0.01765161,
0.02621588
],
[
-0.0276706,
0.06162886,
-0.07482184
],
[
0.02069125,
0.02148259,
0.00804998
],
[
0.02170518,
-0.01065966,
0.00505464
],
[
-0.02908725,
-0.015841... | [
[
-0.60115674,
-0.02453767,
-0.07892578
],
[
-0.02453771,
-0.45426516,
0.10681803
],
[
-0.07892577,
0.10681801,
-0.30581068
]
] | false | null | null | null | null | null | 0.100807 | 0.043635 | null | CO_4076741832983132340055076 | 4076741832983132340055076296562023400805977961214024475508486213138066429582293880087726406176438431381741357949598145540041310409050529475241938422447106 | 3511174391472172464743816973039414237122746567402903709299582849284086525494387873388489064850316994985343591010399730687312783685797776060692661572638890 | [
[
17.19272615,
0,
0
],
[
-8.59636307,
14.88933761,
0
],
[
0,
0,
4.54893418
]
] | [
[
5.01399166740447,
8.428703787604515,
2.8334440796111364
],
[
3.135950329697587,
8.043321126630996,
0.31400200900336794
],
[
5.0912159769866,
6.716633499699644,
0.7426188271379905
],
[
2.7917279681263603,
7.461898299802164,
2.633027956316849
],
[
... | [
true,
true,
true
] | Mo3P4 | Mo3P4 | A4B3 | [
"Mo",
"P"
] | [
0.42857142857142855,
0.5714285714285714
] | [
42,
42,
42,
15,
15,
15,
15
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005827__trajectory_0__frame_53"
] | [
"alexandria_id:agm1000005827"
] | data/MD/8657/MD_9874083805967866300738657.json | null | null | null | {"input": {"ENAUG": 392.427, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "98740838059678663007386573519496667907770615816929443928196796364662623997892380107186588541028035870227017581892837891045299143111961... |
PO_1000526476016264249796245 | 10005264760162642497962457209268195723322898796859573850548599943772336717874986628467063584892958488882826132415939385961411672766485773777537676116475307 | 2025-04-25T15:53:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.481399 | [
[
-1.52469785,
1.13917445,
-1.29902019
],
[
2.31514498,
-2.98299876,
-0.23539506
],
[
-2.58032544,
3.45264082,
0.16830333
],
[
-0.21500654,
-0.19758989,
-0.106157
],
[
0.61068408,
-0.03872467,
1.04149329
],
[
1.39420078,
-1.3725... | [
[
-8.72974916,
9.51836047,
-2.62186795
],
[
9.5183605,
-12.02006045,
-1.12820108
],
[
-2.62186793,
-1.12820107,
4.12562372
]
] | false | null | null | null | null | null | 4.313599 | 2.32053 | null | CO_2528924296862470013541612 | 2528924296862470013541612597848388203663437407944351995202866002981614123981209102695969169029393467095500199037497189094752336538093732556676018298976582 | 12108172141252326132579717715584851208960866386331807202087247283611194100820119361565674989995107925811516610589013018021061289427302082253297018645717426 | [
[
17.63240363,
0,
0
],
[
-8.81620181,
15.27010947,
0
],
[
0,
0,
3.18673458
]
] | [
[
3.7436311848389234,
7.714309657171194,
1.730513033415441
],
[
5.9160564242394935,
8.677190383873912,
0.07695922583150461
],
[
7.093487506385827,
7.2340321890065225,
0.0156273639721704
],
[
3.615809746862296,
6.3463953848205135,
0.0993096118797552
],
... | [
true,
true,
true
] | Mo2O4 | MoO2 | A2B | [
"Mo",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
42,
42,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000005851__trajectory_0__frame_1"
] | [
"alexandria_id:agm1000005851"
] | data/MD/7591/MD_1339236999956634485047591.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1339236999956634485047591021292773549230038850709318954455855869705750117088315299387142121062122296193777205647459571697754440860699... |
PO_1000514337879391715133006 | 10005143378793917151330062125801062022387340635965311191514163223452105290866534468046057826014943600787095136694715483362064158050759477173585682291913308 | 2025-04-25T16:08:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.962965 | [
[
0.0003577,
0.0120096,
0.00612642
],
[
-0.0062379,
-0.01172124,
0.00274668
],
[
-0.0062379,
-0.01172124,
-0.00274668
],
[
0.0003577,
0.0120096,
-0.00612642
],
[
0.009448,
0.00838864,
0
],
[
-0.01106405,
-0.00347488,
0
],
... | [
[
-0.28370252,
0.05088283,
0
],
[
0.05088283,
-0.53962279,
0
],
[
0,
0,
0.45586983
]
] | false | null | null | null | null | null | 0.169766 | 0.06394 | null | CO_1328269739585772131930956 | 13282697395857721319309561115441889609765511289428229504448663521190833563391488311794487494502565317639760674759031456884559517901599840777625645136020191 | 2222461844357028736760313319363065485569684289684646763910569496418139750394444137588383251069917060405062068216172166267058909471519033923011861216481941 | [
[
18.33227693,
0,
0
],
[
-9.16613847,
15.87621753,
0
],
[
0,
0,
10.65533656
]
] | [
[
6.639646659916239,
10.531892630737287,
0.1454766707334864
],
[
2.5336561455823845,
5.303061181042664,
5.475880069075073
],
[
2.5336561455823845,
5.303061181042664,
10.507124770924927
],
[
6.639646659916239,
10.531892630737287,
5.182191609266514
],
[
... | [
true,
true,
true
] | Li8Te4 | Li2Te | A2B | [
"Li",
"Te"
] | [
0.6666666666666666,
0.3333333333333333
] | [
3,
3,
3,
3,
3,
3,
3,
3,
52,
52,
52,
52
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000008440__trajectory_0__frame_7"
] | [
"alexandria_id:agm1000008440"
] | data/MD/5062/MD_6608420857731211716585062.json | null | null | null | {"input": {"ENAUG": 428.394, "ENMAX": 339.56125, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6608420857731211716585062970635013197272560959385680967074635785797670448182405063141281835443167598445075841086850312231230786669... |
PO_1000533548854208513455707 | 10005335488542085134557071026090773108548179390631524309190848215625863330059427182607432796030407719529052380043486159927529950029341731989289921094675689 | 2025-04-25T17:28:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.266112 | [
[
-0.1680882,
-0.21434575,
0.36366684
],
[
-0.00979643,
-0.06832436,
0.06279876
],
[
-0.10650326,
0.11909691,
-0.11430899
],
[
0.28264654,
0.01909698,
-0.22171589
],
[
-0.06578922,
0.11119909,
-0.19272249
],
[
-0.06103706,
0.165... | [
[
0.10652339,
0.24998086,
-0.18755541
],
[
0.24998086,
-0.6250682,
0.41508849
],
[
-0.18755542,
0.41508849,
-0.50077158
]
] | false | null | null | null | null | null | 0.454369 | 0.25987 | null | CO_6173186874847032607645213 | 6173186874847032607645213449741180665687761825933462100537938672117791314881489654766612264565883032366332047038770831471728857765098933482342548362343236 | 8259657438909082304623142932261675063390500175880611045764712799149223334666486375907039668877587769122058170882428826790483690232427739922116053838176406 | [
[
16.48510881,
0,
0
],
[
-8.24255441,
14.27652302,
0
],
[
0,
0,
7.58421973
]
] | [
[
2.6707150545842273,
7.214995251458357,
3.105172651696326
],
[
5.413274029545482,
6.374945791951171,
6.198587639229627
],
[
3.3422485731891607,
6.868522454477652,
6.904418053987099
],
[
4.385623172740491,
8.496633272149465,
2.446873603777526
],
[
... | [
true,
true,
true
] | P4Sc4 | PSc | AB | [
"P",
"Sc"
] | [
0.5,
0.5
] | [
15,
15,
15,
15,
21,
21,
21,
21
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011940__trajectory_0__frame_96"
] | [
"alexandria_id:agm1000011940"
] | data/MD/9961/MD_8787068971622558505369961.json | null | null | null | {"input": {"ENAUG": 443.063, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "87870689716225585053699611158950489281149683938041779545418929332893299054228657042071493867525589133244267757001459965909889525885233... |
PO_1000591921341168280655617 | 10005919213411682806556179861873353553469808982169604695665133414958139574642019638885574938966505433240625454359872805006787315972641728847291999586548403 | 2025-04-25T17:54:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -45.41091 | [
[
0.01920847,
0.00304091,
0.01169829
],
[
-0.02317902,
0.00080962,
-0.01017034
],
[
-0.0097281,
0.01957046,
0.02704371
],
[
0.00373923,
0.01475872,
-0.01762611
],
[
0.02740367,
-0.00999042,
0.03076317
],
[
0.01440228,
0.00834584... | [
[
-0.65363948,
-0.13056346,
0.11900973
],
[
-0.13056347,
-0.64633177,
0.12098359
],
[
0.11900972,
0.1209836,
0.00488381
]
] | false | null | null | null | null | null | 0.050917 | 0.032873 | null | CO_1208392183323822227142666 | 12083921833238222271426665311910805603998278772090111476872275582954525621340541715869540148717491847609244680962177129016673508773917310843717181234883693 | 12731979661072664614609770246342560488140032589296203761816116613173652470959751391742018274265245048490541990257774999299529845908672275258615933136333837 | [
[
18.76375509,
0,
0
],
[
-9.38187755,
16.24988858,
0
],
[
0,
0,
5.35922706
]
] | [
[
5.96848010583284,
8.402213213860596,
0.044995052142618605
],
[
2.506762340832008,
8.824682204633353,
3.684380551649405
],
[
4.122223237687845,
10.44224730103558,
5.258974250263945
],
[
7.075371376085043,
5.088385948155403,
0.7939754912733072
],
[
... | [
true,
true,
true
] | F10Rh2 | F5Rh | A5B | [
"F",
"Rh"
] | [
0.8333333333333334,
0.16666666666666666
] | [
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
45,
45
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000014787__trajectory_0__frame_50"
] | [
"alexandria_id:agm1000014787"
] | data/MD/5211/MD_9112468938894824890845211.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "91124689388948248908452118269099047255395895356642321872266944221836722701208400628429108023273670607031761516715499012436768605737703... |
PO_1000534357454498062532386 | 10005343574544980625323866722095535390734002451743804259115389298957534415519141791696271408983840570746782040117985966334430469185245238169362906274360700 | 2025-04-25T21:50:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -36.921448 | [
[
0.00162695,
0.00125472,
-0.00098003
],
[
0.00162695,
0.00125472,
0.00098003
],
[
-0.00003906,
0.00008374,
0
],
[
-0.00358245,
-0.0006947,
0
],
[
0.00036761,
-0.00189848,
0
]
] | [
[
-0.17997116,
-0.00429815,
0
],
[
-0.00429815,
-0.15416448,
0
],
[
0,
0,
0.03669201
]
] | false | null | null | null | null | null | 0.003649 | 0.002046 | null | CO_1056149785325647774826964 | 10561497853256477748269643212013215982957759633950650077394856307085100628658241914841906695215692830631636641946388424067724890567826537838269763959932170 | 4298879325710508685315779010430082634760936463184881770289578751349923769683870045055625742249421852528744428803118324552880671413532792090766251020284689 | [
[
17.14835642,
0,
0
],
[
-8.57417821,
14.85091229,
0
],
[
0,
0,
4.02894709
]
] | [
[
4.668266201175043,
8.836383106096724,
3.1456848469590355
],
[
4.668266201175043,
8.836383106096724,
0.8832622430409646
],
[
4.3609257263971966,
6.491623800276024,
0
],
[
4.695266031132988,
7.288715330525965,
2.014473545
],
[
3.042721107894381,
... | [
true,
true,
true
] | Cr3N2 | Cr3N2 | A3B2 | [
"Cr",
"N"
] | [
0.6,
0.4
] | [
24,
24,
24,
7,
7
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000000387__trajectory_1__frame_0",
"alexandria_1d__file_alex_go_aaa_001__id_agm1000000387__trajectory_2__frame_0"
] | [
"alexandria_id:agm1000000387"
] | data/MD/6727/MD_9896499142795564955986727.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9896499142795564955986727993809924664829360260945533409695074820854768694688280149828609521576524906269081676052354143437942852955901... |
PO_1000586740839287873918429 | 1000586740839287873918429921205434345915078084290369677752139453320433109576553530166852508377076686135686686025767997083470466119449475882646802521433710 | 2025-04-25T21:54:45 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.736942 | [
[
-0.00403328,
-0.00335486,
0
],
[
0.00403328,
0.00335486,
0
],
[
0.00106557,
0.0005362,
-0.00081438
],
[
-0.00106557,
-0.0005362,
-0.00081438
],
[
-0.00106557,
-0.0005362,
0.00081438
],
[
0.00106557,
0.0005362,
0.00081438
... | [
[
-0.18376687,
0.00282643,
0
],
[
0.00282645,
-0.18752797,
0
],
[
0,
0,
-0.03331343
]
] | false | null | null | null | null | null | 0.005246 | 0.002712 | null | CO_1261711441072942873167866 | 1261711441072942873167866173085652995989268756395615169771622599794745426105123684830666018225462026343376252508983034519889186628820055203445888924782389 | 1500719974071293613415692370562580180250052390833786904074254286431682448482480113349387954953951005433632331760410000764119987381427672049620404229257196 | [
[
16.77809672,
0,
0
],
[
-8.38904836,
14.53025799,
0
],
[
0,
0,
5.53509299
]
] | [
[
4.456524478812283,
7.476882949068247,
1.3837732475
],
[
3.9325238811877172,
7.053375040931753,
4.1513197425
],
[
5.5681730484068,
8.376875214157296,
5.186784754294092
],
[
2.8208753115932006,
6.153382775842705,
2.4192382592940924
],
[
2.820875311... | [
true,
true,
true
] | Cr2P4 | CrP2 | A2B | [
"Cr",
"P"
] | [
0.3333333333333333,
0.6666666666666666
] | [
24,
24,
15,
15,
15,
15
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000008545__trajectory_0__frame_9"
] | [
"alexandria_id:agm1000008545"
] | data/MD/3078/MD_8382895389833573357703078.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "83828953898335733577030788545171106675171194392183572099798563574322718983542640561088460643837323905457364466067769757658944628368791... |
PO_1000528147858231254597673 | 10005281478582312545976739229022103587575903688786329769881742244071594992868607208780359585139401315557960036107904648302505689023908558353675288909594806 | 2025-04-25T21:59:02 | DS_xnio123pebli_0 | 1 | VASP | PBE | -4.304851 | [
[
-0.0458152,
-0.0420716,
0
],
[
0.0458152,
0.0420716,
0
]
] | [
[
0.02829599,
0.10336873,
0
],
[
0.10336873,
0.01578638,
0
],
[
0,
0,
0.05784381
]
] | false | null | null | null | null | null | 0.062202 | 0.062202 | null | CO_5018205657970067942972427 | 5018205657970067942972427555280484192771613819125565569436181060237449901681801240543176177469194774286112466830088308839090354886075499384444157325380946 | 5018205657970067942972427555280484192771613819125565569436181060237449901681801240543176177469194774286112466830088308839090354886075499384444157325380946 | [
[
16.39114885,
0,
0
],
[
-8.19557443,
14.1951513,
0
],
[
0,
0,
5.24895272
]
] | [
[
3.077780605513524,
6.1704957127544935,
0
],
[
5.117793814486475,
8.024655587245505,
0
]
] | [
true,
true,
true
] | IIn | IIn | AB | [
"I",
"In"
] | [
0.5,
0.5
] | [
53,
49
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000005112__trajectory_2__frame_10"
] | [
"alexandria_id:agm1000005112"
] | data/MD/1512/MD_2388796974323971284891512.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2388796974323971284891512706823233463475459077717169241958259683024194837973661950555805881929146744090568866231676797423237032365... |
PO_1000598595719922053385379 | 10005985957199220533853794748565290309650771588538405410749321961667748863647174453738228607563142999234007835379847292580777192524948056076022865571554570 | 2025-04-25T22:03:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.561701 | [
[
-0.00808737,
-0.00987432,
0
],
[
0.00491801,
0.00402097,
0.02097474
],
[
0.00491801,
0.00402097,
-0.02097474
],
[
-0.00174865,
0.00183238,
0
]
] | [
[
-0.02937035,
0.01241297,
0
],
[
0.01241296,
-0.04613377,
0
],
[
0,
0,
0.00136137
]
] | false | null | null | null | null | null | 0.021916 | 0.014782 | null | CO_1162308276649052787123520 | 11623082766490527871235208773248453634835159939499228318886327109018566671026613564538720627945599929061047027513256511537306833623372410022435778402690376 | 3984477468325231417312635656053995693930965251635954263007037257352673294990385330653642984003671993204515319942685282776029183775779447944262059711342640 | [
[
17.27366619,
0,
0
],
[
-8.6368331,
14.95943374,
0
],
[
0,
0,
5.62403205
]
] | [
[
3.79427098208026,
7.609961479045985,
0
],
[
5.270138894156636,
8.339163265343732,
1.5584327224915995
],
[
5.270138894156636,
8.339163265343732,
4.065599327508401
],
[
2.9391174959747954,
5.630579320672214,
0
]
] | [
true,
true,
true
] | CrSe3 | CrSe3 | A3B | [
"Cr",
"Se"
] | [
0.25,
0.75
] | [
24,
34,
34,
34
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000000986__trajectory_0__frame_30"
] | [
"alexandria_id:agm1000000986"
] | data/MD/5076/MD_1069748126453424918745076.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1069748126453424918745076189865234596026768123571056277719461280407715683299094922154078909207255237344794380937559889945756006512... |
PO_1000532681183282240478062 | 10005326811832822404780620345615148385425883431566491032830160233193310086796973931842340142596613221229607827177774377069284014887121553166874159144961841 | 2025-04-25T22:08:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.94569 | [
[
-0.00129681,
-0.00279292,
-0.00061765
],
[
-0.00129681,
-0.00279292,
0.00061765
],
[
-0.00091727,
-0.00096283,
0
],
[
-0.00010874,
-0.00356131,
0
],
[
-0.00196946,
0.00784021,
-0.00392756
],
[
-0.00196946,
0.00784021,
0.00... | [
[
-0.32495111,
-0.01331284,
0
],
[
-0.01331285,
-0.30161183,
0
],
[
0,
0,
-0.00810349
]
] | false | null | null | null | null | null | 0.014433 | 0.00615 | null | CO_7266234596932216754750101 | 7266234596932216754750101326558964594826543530459921648971312334958349442021011709375252884190421562578039287281953849992200216197618057917254218096750963 | 10851394043184510500330087229871620342508897780347866824241393292479093620130468864153477625579161074603319600385777558645208485433431912636186085711761911 | [
[
17.92362738,
0,
0
],
[
-8.96181369,
15.52231664,
0
],
[
0,
0,
6.75531173
]
] | [
[
4.504202990069019,
9.196881493201323,
5.019334423749292
],
[
4.504202990069019,
9.196881493201323,
1.7359773062507078
],
[
6.645502905902858,
7.929877054156314,
3.377655865
],
[
5.61623654238921,
6.058517270436396,
0
],
[
3.428759089154906,
6... | [
true,
true,
true
] | In4S4 | InS | AB | [
"In",
"S"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
16,
16,
16,
16
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000000126__trajectory_0__frame_53"
] | [
"alexandria_id:agm1000000126"
] | data/MD/0342/MD_9845270460306452796240342.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "98452704603064527962403427652059214572798897281048903074006886509673823955824213551489747680564864536783640352433512728731807741507965... |
PO_1000566339785738140156746 | 10005663397857381401567461500757547686098337014230438661615949123761598054490414897480110818804295672370983655081253422291962750771460685293416597848129789 | 2025-04-25T22:08:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.575196 | [
[
0.0059689,
0.00581091,
-0.0156194
],
[
0.00270978,
0.00050854,
0.00192701
],
[
0.00270978,
0.00050854,
-0.00192701
],
[
0.0059689,
0.00581091,
0.0156194
],
[
-0.00335186,
0.00413617,
0
],
[
-0.00066124,
0.00338089,
0
],
... | [
[
-0.43449256,
0.02039104,
0
],
[
0.02039104,
-0.29208766,
0
],
[
0,
0,
-0.07029474
]
] | false | null | null | null | null | null | 0.020665 | 0.010719 | null | CO_8582720914894555421337119 | 8582720914894555421337119424673119687928184445307512486885578896555723480434386519531595538103625704321021320325762175929779247830553364156175022040618074 | 2156244690278677437009350147714179478102873069807049271530340709616130555743119650691677947064333905991264307426009232391620111760533060880840691103783630 | [
[
20.04497891,
0,
0
],
[
-10.02248946,
17.35946096,
0
],
[
0,
0,
5.54779284
]
] | [
[
6.270151985716605,
9.181447024070755,
2.7784748469970664
],
[
3.3456301541686173,
8.005442666552836,
-0.0010521943900344
],
[
3.3456301541686173,
8.005442666552836,
2.774948614390034
],
[
6.270151985716605,
9.181447024070755,
-0.0045784269970668
],
[... | [
true,
true,
true
] | In6S4 | In3S2 | A3B2 | [
"In",
"S"
] | [
0.6,
0.4
] | [
49,
49,
49,
49,
49,
49,
16,
16,
16,
16
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000007145__trajectory_0__frame_92"
] | [
"alexandria_id:agm1000007145"
] | data/MD/8839/MD_4684650926020401141158839.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "46846509260204011411588392987369344026216170056320495784874272469342913738619956676184421396217520595645836552479517848514419053652654... |
PO_1000515473147681724669353 | 10005154731476817246693532106606124150912167675135304627064735124918059802403605292027049565406546688513962197367130019250284991447860758166647444533041535 | 2025-04-25T22:12:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -7.669227 | [
[
0.00361726,
-0.00111978,
0
],
[
0.00013436,
-0.001345,
0
],
[
-0.00187581,
0.00123239,
-0.00766657
],
[
-0.00187581,
0.00123239,
0.00766657
]
] | [
[
-0.27852333,
0.01222104,
0
],
[
0.01222103,
-0.26023334,
0
],
[
0,
0,
0.00481495
]
] | false | null | null | null | null | null | 0.007988 | 0.005279 | null | CO_7489755914874774034316997 | 7489755914874774034316997084503632474557365082435167973063070982728478306231667487166926735929545020020492049114132730618638562103393580523615337759450227 | 6673758314365973732198437662695488872903221982361320135154043494341475731858521602736771252425790531651289135708992676625768702956560017669949924687513592 | [
[
16.93240143,
0,
0
],
[
-8.46620071,
14.66388978,
0
],
[
0,
0,
5.31085807
]
] | [
[
2.525685934705951,
8.115054966533325,
2.655429035
],
[
3.3972517511386977,
7.716169156487844,
0
],
[
5.50473183474667,
6.748277791808864,
1.5015881868939895
],
[
5.50473183474667,
6.748277791808864,
3.80926988310601
]
] | [
true,
true,
true
] | Cd2Se2 | CdSe | AB | [
"Cd",
"Se"
] | [
0.5,
0.5
] | [
48,
48,
34,
34
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000005086__trajectory_0__frame_26"
] | [
"alexandria_id:agm1000005086"
] | data/MD/8363/MD_9990119342736286189658363.json | null | null | null | {"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "99901193427362861896583637841471899954285044255947316334762082224772553459972484250110172212527195789893122221492338580974397863369... |
PO_1000544330406240112699208 | 10005443304062401126992081092170818773649465686988190016511083197891451427767954767260009203056179992610402673369634506782033051126483468589535713464913721 | 2025-04-25T22:12:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -12.819537 | [
[
-0.00269835,
0.00368264,
0.00495546
],
[
-0.00269835,
0.00368264,
-0.00495546
],
[
-0.01421558,
0.00081683,
0
],
[
0.01458096,
0.00370766,
0
],
[
0.00503131,
-0.01188976,
0
]
] | [
[
-0.18202175,
0.02885377,
0
],
[
0.02885378,
-0.2423632,
0
],
[
0,
0,
-0.04503794
]
] | false | null | null | null | null | null | 0.015045 | 0.011134 | null | CO_2625625740347029312845364 | 26256257403470293128453649504944815649733386065762283040496320541678345130236136885510516584347791228914824823636896893539872136015461500137572960461469 | 3483846584746833932290020224936363282310575210244587962595267774072959218479781153660211293902220593055896588583006158894477143532979174691831345240219286 | [
[
19.46037327,
0,
0
],
[
-9.73018664,
16.85317762,
0
],
[
0,
0,
5.56452857
]
] | [
[
5.64088897775272,
5.416627297586739,
4.209782267721088
],
[
5.64088897775272,
5.416627297586739,
1.3547463022789128
],
[
4.433128781921285,
9.95731153103286,
0
],
[
5.493596135915267,
8.817878304051233,
2.782264285
],
[
3.1169638962617476,
12... | [
true,
true,
true
] | Te3Tl2 | Te3Tl2 | A3B2 | [
"Te",
"Tl"
] | [
0.6,
0.4
] | [
52,
52,
52,
81,
81
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000003906__trajectory_1__frame_15"
] | [
"alexandria_id:agm1000003906"
] | data/MD/8227/MD_7704636905131592907848227.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7704636905131592907848227427469826789859670477489798351874087757395316141188092407031810737476193615228860114576349953233495280988... |
PO_1000514898226938544848502 | 10005148982269385448485022718943725986285116025175070050634899128516424844956265142142188652165086077780614922693972447289624672971641833835835846700652402 | 2025-04-25T21:24:07 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.861291 | [
[
0.00306429,
-0.00148744,
-0.01420018
],
[
-0.00462061,
0.0026927,
0.01185156
],
[
0.00275007,
-0.00197026,
0.01698439
],
[
0.00784576,
-0.00266335,
0.00780588
],
[
-0.00029028,
-0.00016858,
-0.0011847
],
[
-0.00874924,
0.00359... | [
[
-0.0435932,
0.00443014,
-0.02077346
],
[
0.00443014,
-0.03757432,
0.01212609
],
[
-0.02077346,
0.01212609,
0.04608535
]
] | false | null | null | null | null | null | 0.023267 | 0.013467 | null | CO_5489501080662063714204926 | 5489501080662063714204926435214914847093240903328126680542638153726462052482677447308521285385443186060685321116561673246592884895081787533531707118072196 | 1771742277672561283277730642691254457776378681191036865025971821345243345293147184580262647507800509597731272565182932100088751856881144188168147429002297 | [
[
16.46912994,
0,
0
],
[
-8.23456497,
14.26268491,
0
],
[
0,
0,
16.21047398
]
] | [
[
4.732793489108182,
6.765598435525209,
2.8176848104253445
],
[
4.735634084640234,
6.758165579911211,
13.395163193489026
],
[
2.885948222079972,
7.8713764094939584,
8.099852032648583
],
[
3.5501844646460388,
7.447374456728385,
10.864129004975721
],
[
... | [
true,
true,
true
] | Cl3K3 | ClK | AB | [
"Cl",
"K"
] | [
0.5,
0.5
] | [
17,
17,
17,
19,
19,
19
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000002224__trajectory_0__frame_10"
] | [
"alexandria_id:agm1000002224"
] | data/MD/9382/MD_7851874721216882396959382.json | null | null | null | {"input": {"ENAUG": 427.853, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "78518747212168823969593824570036651921327700656094647952648525806389923263983386237325962033418403863918526316712046113300679615184582... |
PO_1000538138634274893044813 | 10005381386342748930448136565007211601667001273581404898144697643706172851828824503212636892887962611436388765066268132129830693605661406201037742674644642 | 2025-04-25T21:24:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.687268 | [
[
-0.00835764,
-0.00687373,
-0.01958228
],
[
-0.01626338,
-0.02089381,
-0.03942726
],
[
0.01800616,
0.00698634,
0.00611039
],
[
-0.00622822,
0.023024,
0.01591928
],
[
0.01567444,
0.00118207,
-0.01250589
],
[
-0.00283136,
-0.0034... | [
[
-0.19102063,
-0.04331192,
-0.20610194
],
[
-0.04331192,
-0.19650589,
-0.02664632
],
[
-0.20610195,
-0.02664634,
0.0206972
]
] | false | null | null | null | null | null | 0.049685 | 0.031429 | null | CO_5526398578133852005184487 | 5526398578133852005184487775985382570798239495392305980867714915682570281040908096459869409298460569872513572118203097129670588281429729227487078923931364 | 2844789309504387380709901603826410129265058852194738746288347990317149727792438305667858391294656365412992724031272602258806545688197280084522888269217112 | [
[
18.47285186,
0,
0
],
[
-9.23642593,
15.99795899,
0
],
[
0,
0,
3.6975324
]
] | [
[
1.7820413823369625,
7.298522458887992,
-0.6701390713110961
],
[
7.4537530532222025,
8.71727281556955,
3.1467587704906084
],
[
5.03073936394733,
6.326885139793622,
1.239902931424296
],
[
4.205461012531458,
9.660395532539733,
1.209439812413148
],
[
... | [
true,
true,
true
] | Cl4Zn2 | Cl2Zn | A2B | [
"Cl",
"Zn"
] | [
0.6666666666666666,
0.3333333333333333
] | [
17,
17,
17,
17,
30,
30
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000001884__trajectory_0__frame_107"
] | [
"alexandria_id:agm1000001884"
] | data/MD/5433/MD_1281796629291293155615433.json | null | null | null | {"input": {"ENAUG": 575.892, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1281796629291293155615433566154331257237672092369622008836647639787327095784037688512318268867806581758133945107707811316473425335666... |
PO_1000548350562445007275265 | 10005483505624450072752658889568925676508426389346017691296855931278844542831619401749493665394979527793439880990392324522195270921116951456231963408436991 | 2025-04-25T21:28:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -12.670139 | [
[
-0.09075288,
0.11250113,
-0.01201693
],
[
0.05763277,
-0.07781469,
0.00253449
],
[
-0.04621907,
0.06015696,
-0.00758267
],
[
0.07933919,
-0.09484339,
0.01706511
]
] | [
[
-1.10093178,
0.54125941,
0.00308266
],
[
0.5412594,
-1.42865788,
0.06253451
],
[
0.00308266,
0.0625345,
0.16283883
]
] | false | null | null | null | null | null | 0.145041 | 0.110743 | null | CO_1329696437171532425394690 | 13296964371715324253946909505179582203339958266395641052866512041758811659283449394234451768737713443280241674323975963201611206481701760290764467299524514 | 4856129738242160703258393470596832772051897161324440410666559701384244831354459222720190713916738929166738941098969130888894657169874418699203335959451337 | [
[
19.19824965,
0,
0
],
[
-9.59912483,
16.62617191,
0
],
[
0,
0,
3.08260759
]
] | [
[
7.53468913863288,
6.217333542842107,
2.3110994982418775
],
[
1.4921657126132022,
10.294533601538362,
0.7733027858970205
],
[
3.595012103765061,
8.133989662494075,
2.3326244222605705
],
[
6.5763827809801105,
8.606486846863735,
0.7481884427744556
]
] | [
true,
true,
true
] | CrTl3 | CrTl3 | A3B | [
"Cr",
"Tl"
] | [
0.25,
0.75
] | [
24,
81,
81,
81
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000002533__trajectory_0__frame_64"
] | [
"alexandria_id:agm1000002533"
] | data/MD/8876/MD_2698742228093907697178876.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "269874222809390769717887617184848522839749079593870790971555405579052522046481949724788380708415238864800834302882106697540068804... |
PO_1000558311354001524568022 | 10005583113540015245680223828457740123143706708800201297414737793108218973627350296292609046115845707615608986531716761289299933162088709744969712179392312 | 2025-04-25T21:28:31 | DS_xnio123pebli_0 | 1 | VASP | PBE | -14.41295 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.2094392,
-0.11293757,
0
],
[
0.2094392,
0.11293757,
0
],
[
-0.2094392,
0.11293757,
0
],
[
0.2094392,
-0.11293757,
0
]
] | [
[
-1.80214803,
0,
0
],
[
0,
-0.62819941,
0
],
[
0,
0,
-1.94744714
]
] | false | null | null | null | null | null | 0.237949 | 0.158633 | null | CO_3676474740586383460490179 | 3676474740586383460490179820930237691247226135863718492372882916407190925242546249935647577476665149320270186128779428980302652007317609805574880015767817 | 5892731143863377709352302580301404640581438201313003953147531286758240743463915615137199368441096386486704323311159202496842425839197904260720011482047637 | [
[
17.18332045,
0,
0
],
[
-8.59166022,
14.88119203,
0
],
[
0,
0,
6.93261909
]
] | [
[
4.295830029083444,
7.440730987411713,
1.8376633120198411
],
[
4.295830200916557,
7.4404610425882876,
5.303972857019841
],
[
6.169846222385397,
8.018324515258842,
3.5708745853654245
],
[
2.4218140076146035,
6.862867514741158,
0.10456504036542451
],
[
... | [
true,
true,
true
] | Cu2I4 | CuI2 | A2B | [
"Cu",
"I"
] | [
0.3333333333333333,
0.6666666666666666
] | [
29,
29,
53,
53,
53,
53
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000010643__trajectory_0__frame_52"
] | [
"alexandria_id:agm1000010643"
] | data/MD/4037/MD_2404323903282399751784037.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2404323903282399751784037612350932951308264421260212713766766834129894064368117165027028973127093025572481777502886522069181599413... |
PO_1000500744393322293756641 | 10005007443933222937566418248993529738517227945802460677816606201607194839714477818891146168681289501841938682341927860575263210780381668833820401442678053 | 2025-04-25T21:33:02 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.576899 | [
[
-0.01272844,
-0.01026305,
0.01139421
],
[
-0.00894152,
0.00003359,
0.00904065
],
[
-0.00394691,
0.00339959,
-0.00784101
],
[
-0.01849876,
-0.00027635,
-0.0027468
],
[
0.02724057,
0.0112024,
-0.00525768
],
[
0.01687506,
-0.0040... | [
[
-0.36573313,
0.02019299,
-0.00765187
],
[
0.02019298,
-0.33854741,
-0.01895408
],
[
-0.00765187,
-0.01895405,
-0.0196894
]
] | false | null | null | null | null | null | 0.02992 | 0.018107 | null | CO_9275438645219414533659211 | 9275438645219414533659211197095750180345411351997415418533927144617968946113646369884531525161183894589835064207438827347248755148117796013354599721984635 | 3502060021083488021215054926188178349311335829767998544317940931869929653201467441953950947423744172262905974516200708884203817294109850226445223487250108 | [
[
17.96029039,
0,
0
],
[
-8.98014519,
15.55406773,
0
],
[
0,
0,
5.50216828
]
] | [
[
3.2102742112038753,
5.151654995819435,
1.9804890759245257
],
[
5.811121195942805,
10.386543385497678,
4.715840315944694
],
[
4.4439146538488306,
8.24717453810188,
2.275751051987241
],
[
4.511022560180648,
7.317653807035088,
5.0271067790135415
],
[
... | [
true,
true,
true
] | F4Fe2 | F2Fe | A2B | [
"F",
"Fe"
] | [
0.6666666666666666,
0.3333333333333333
] | [
9,
9,
9,
9,
26,
26
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000004777__trajectory_1__frame_38"
] | [
"alexandria_id:agm1000004777"
] | data/MD/5211/MD_9112468938894824890845211.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "91124689388948248908452118269099047255395895356642321872266944221836722701208400628429108023273670607031761516715499012436768605737703... |
PO_1000599085421930716798302 | 10005990854219307167983023356030914216934026761134095568072227733422640085615274967965792045959269700724875082550429975963443042525490090078528329177638400 | 2025-04-25T21:33:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.557169 | [
[
0.01884194,
0.01802581,
0.00049952
],
[
-0.01781528,
-0.01861558,
0.00046813
],
[
0.01781528,
-0.01861558,
0.00046813
],
[
-0.01884194,
0.01802581,
0.00049952
],
[
-0.00003123,
0.00058977,
-0.00096764
],
[
0.00003123,
0.000589... | [
[
0.01216288,
0,
0
],
[
0,
0.01208379,
0.00013272
],
[
0,
0.00013272,
0.00472914
]
] | false | null | null | null | null | null | 0.026081 | 0.017662 | null | CO_9641550676848109727527074 | 9641550676848109727527074366871363116534070363426673498581167003424362898044537484526382700912657372390661638740489703137913030668206672922909395589373766 | 1733143798243252382948686177044672944290646841827324610479040777785736055734921664672067228302982625420895617857534717032885935338264781651454509040941308 | [
[
17.27648989,
0,
0
],
[
-8.63824494,
14.96187913,
0
],
[
0,
0,
8.89102044
]
] | [
[
5.925206048104806,
9.092763502850822,
8.299003397533182
],
[
2.7092760823975284,
5.870237468846345,
8.299074436786498
],
[
5.928968866525935,
5.870237468846345,
3.8535642167864976
],
[
2.713039075737382,
9.092763502850822,
3.853493177533182
],
[
... | [
true,
true,
true
] | I4Sr2 | I2Sr | A2B | [
"I",
"Sr"
] | [
0.6666666666666666,
0.3333333333333333
] | [
53,
53,
53,
53,
38,
38
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000009116__trajectory_0__frame_2"
] | [
"alexandria_id:agm1000009116"
] | data/MD/5311/MD_6884880717844679505315311.json | null | null | null | {"input": {"ENAUG": 370.139, "ENMAX": 286.6025, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "68848807178446795053153112768011631048014462019909527371304490986720150171899960903557400006153616206310177251094145726487176815836... |
PO_1000508573191836707432641 | 10005085731918367074326415938367757888909482501335158402861648807777152401970286176642372855620984204634126698264376441496080351446083259010591846346623194 | 2025-04-25T21:37:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.495817 | [
[
-0.14030349,
0.16245578,
0.35089515
],
[
0.13078839,
-0.10578381,
0.24138159
],
[
0.14966076,
-0.10647895,
-0.25237758
],
[
-0.10582784,
0.14456014,
-0.3164824
],
[
0.10312068,
0.06223632,
-0.01633496
],
[
0.12609929,
0.061160... | [
[
-1.82282144,
0.34556164,
0.06053319
],
[
0.34556162,
-2.01638964,
-0.07728328
],
[
0.06053317,
-0.0772833,
1.90841555
]
] | false | null | null | null | null | null | 0.411345 | 0.297331 | null | CO_9740763035197072010570316 | 9740763035197072010570316570447096385585568530585120216539761821143603872170963283552537918704407493809388016435219946916574573218591267848978583699493687 | 6612644942586520347701632706042190983986304353400259862999652420267748050583499813574072796029575601019587952682505120011793091863894588683570921841410165 | [
[
17.47033841,
0,
0
],
[
-8.73516921,
15.12975688,
0
],
[
0,
0,
6.38849733
]
] | [
[
6.829354356578258,
7.2529768376455435,
2.773284319202274
],
[
1.8379894865973245,
7.756341579579612,
5.945412045577469
],
[
1.826603979704335,
7.754831478545418,
3.6223085870122107
],
[
6.798691990906814,
7.327624637330362,
0.46435220872426103
],
[
... | [
true,
true,
true
] | Cu6Te4 | Cu3Te2 | A3B2 | [
"Cu",
"Te"
] | [
0.6,
0.4
] | [
29,
29,
29,
29,
29,
29,
52,
52,
52,
52
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000006860__trajectory_0__frame_34"
] | [
"alexandria_id:agm1000006860"
] | data/MD/0796/MD_1310872019918078762020796.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1310872019918078762020796024160956225617782444830304759465540028779461496692199327707212614153730110872468864619343832248969173529... |
PO_1000554142252913746812708 | 10005541422529137468127081465596077881226751566064938878023268667134739293943136788758524278922967443811795402933934180680853376191549260723664190640238151 | 2025-04-25T21:37:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -87.965683 | [
[
0.00046863,
-0.00523345,
0.00017346
],
[
-0.00421755,
0.00180319,
0.00057663
],
[
0.00001182,
-0.00408694,
-0.00872386
],
[
-0.0058311,
-0.00087696,
-0.00824659
],
[
0.00459824,
0.00001026,
0.00683557
],
[
0.00083643,
0.002740... | [
[
-0.44574976,
-0.02122844,
-0.04223056
],
[
-0.02122844,
-0.42439704,
0.00727568
],
[
-0.04223057,
0.00727569,
0.02840265
]
] | false | null | null | null | null | null | 0.010911 | 0.007203 | null | CO_6720823583760587430835413 | 6720823583760587430835413857114388854827459983774738361410432666050706244209990688438775385390071704465192090623973592772351887332029601127487275000133294 | 9201171089371606739081165990042406329537152681333456908335970955646168730067203719059856550583912040614764547882951248435442305852332972567327169569944852 | [
[
18.21056263,
0,
0
],
[
-9.10528131,
15.77080985,
0
],
[
0,
0,
7.20731013
]
] | [
[
7.50465399078393,
9.160994549557056,
4.842118444363864
],
[
4.675425195840102,
6.033765810910788,
6.055211515485318
],
[
5.913832413319629,
6.163342411924654,
2.4027741322359195
],
[
5.645086030132495,
9.787059112323204,
0.5354053394605359
],
[
3... | [
true,
true,
true
] | Se6Ta6 | SeTa | AB | [
"Se",
"Ta"
] | [
0.5,
0.5
] | [
34,
34,
34,
34,
34,
34,
73,
73,
73,
73,
73,
73
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000009493__trajectory_0__frame_15"
] | [
"alexandria_id:agm1000009493"
] | data/MD/9983/MD_1351541093943953216269983.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 279.59375, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1351541093943953216269983370809388295980000472192099655000617280527731583351782202242062681713192643500127437682173835672328177299... |
PO_1000583037452859785011507 | 10005830374528597850115070608168988683040522967036913806794988560493674386071096667826691548893471211077981688356582757089419106631938974968112348449045111 | 2025-04-25T21:37:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -14.314716 | [
[
-0.00051957,
-0.00128909,
-0.00472099
],
[
-0.00051957,
-0.00128909,
0.00472099
],
[
-0.00056348,
0.00578172,
0
],
[
0.00080131,
-0.00160178,
0.00196883
],
[
0.00080131,
-0.00160178,
-0.00196883
]
] | [
[
-0.306548,
0.00459573,
0
],
[
0.00459567,
-0.3302173,
0
],
[
0,
0,
-0.01195545
]
] | false | null | null | null | null | null | 0.005809 | 0.004195 | null | CO_1222101248480375019185415 | 12221012484803750191854158065763856847741243754303047398289378189640543027649356719802801324655955236856978065437537754190498884231855091265416728339454754 | 1277812234835855246634457179105432232218958242100358691511610538884802910461784757232028895716610794454672855784194731918836875882536865384327138335421567 | [
[
16.28280557,
0,
0
],
[
-8.14140279,
14.10132327,
0
],
[
0,
0,
7.29151508
]
] | [
[
2.7817148524833684,
6.948758845429043,
4.8446126997810275
],
[
2.7817148524833684,
6.948758845429043,
2.446902380218973
],
[
4.916977902327221,
6.288899691160639,
3.64575754
],
[
4.936549752767048,
7.533445396490638,
1.4795953337608618
],
[
4.936... | [
true,
true,
true
] | Cu3Te2 | Cu3Te2 | A3B2 | [
"Cu",
"Te"
] | [
0.6,
0.4
] | [
29,
29,
29,
52,
52
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000000137__trajectory_0__frame_33"
] | [
"alexandria_id:agm1000000137"
] | data/MD/4652/MD_8503775098534256388644652.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8503775098534256388644652389685863185885831762860737445997787184249981368648011673864700878580824790130331553554450826420436462983... |
PO_1000501441201852348467002 | 10005014412018523484670025209757323418954765580641077826293565497967553280569456283411330805632299056429809695212534154271138386878332310027865923799104764 | 2025-04-25T20:51:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.036281 | [
[
0.00981126,
-0.00940914,
0.00085028
],
[
-0.00720431,
0.01354361,
0.00122625
],
[
-0.02717535,
-0.01293975,
0.00119394
],
[
-0.01330944,
0.02192596,
0.0001005
],
[
0.00329574,
-0.02341704,
-0.00039295
],
[
0.00796911,
0.014765... | [
[
-0.13382543,
0.00600038,
0.00203617
],
[
0.00600038,
-0.15584428,
-0.00005659
],
[
0.00203616,
-0.00005658,
0.0087736
]
] | false | null | null | null | null | null | 0.030122 | 0.019205 | null | CO_6772316746305265726548245 | 6772316746305265726548245271566234659465635959685238182021407584394828977614681037307695755668823148909372041117183708389630881080392895335860074721716507 | 8142439749456254615726148442199326408682689962140714345119430915911843433319411380493516411159723000320023891446538669130552542853831569026027249326820256 | [
[
17.13185885,
0,
0
],
[
-8.56592943,
14.83662498,
0
],
[
0,
0,
11.17853565
]
] | [
[
2.4192705620740886,
8.453578501965696,
9.035649714340488
],
[
4.277539051021276,
5.284596918196281,
9.055336792400487
],
[
6.087930331128414,
8.47183941999108,
9.055505811859513
],
[
6.136053894665368,
6.368850498520941,
3.481371376637127
],
[
4.... | [
true,
true,
true
] | Cl6Ga2 | Cl3Ga | A3B | [
"Cl",
"Ga"
] | [
0.75,
0.25
] | [
17,
17,
17,
17,
17,
17,
31,
31
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019633__trajectory_0__frame_22"
] | [
"alexandria_id:agm1000019633"
] | data/MD/2121/MD_1008191922753701171352121.json | null | null | null | {"input": {"ENAUG": 490.69, "ENMAX": 353.37125, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10081919227537011713521217181226742290700454913628152757600551641612905416183602629598582494954410358125829557069962970949924021417... |
PO_1000513706340197372441870 | 10005137063401973724418708932433760944005373249666989227369316861038658294328229138237439052276197289986591060739921152030323257495870146830022894575316183 | 2025-04-25T20:51:46 | DS_xnio123pebli_0 | 1 | VASP | PBE | -83.027665 | [
[
0.01623057,
0.01370027,
0.00275324
],
[
-0.02102665,
-0.00064815,
-0.01384187
],
[
0.00221524,
0.00895791,
0.01239115
],
[
-0.01528716,
-0.00114452,
-0.00474448
],
[
0.02616369,
0.00460155,
-0.01225183
],
[
0.00640511,
-0.0059... | [
[
-0.35611841,
0.1451793,
0.01528819
],
[
0.14517931,
-0.49667067,
0.00714407
],
[
0.01528821,
0.00714406,
-0.021246
]
] | false | null | null | null | null | null | 0.029254 | 0.020128 | null | CO_9992527253899583474801886 | 9992527253899583474801886824547886547578731125416676860917872376333789488199516941908706034268832388622703001064849811784304180210408266810206968889283969 | 9369966904683930718415136341989276783528754358304435923702722461647829206315416451817098966531461959370471890355003897427295718405521239450604983333316319 | [
[
19.02310079,
0,
0
],
[
-9.5115504,
16.47448855,
0
],
[
0,
0,
10.81343673
]
] | [
[
2.7662461004166623,
10.778484875262235,
6.5513947149121
],
[
2.3449613681165884,
4.993536919546988,
6.315798476038367
],
[
7.625332239891276,
7.952221619769733,
6.894957172144681
],
[
6.731655500129744,
5.640914138240765,
1.198490715411353
],
[
7... | [
true,
true,
true
] | Cl18Pd8 | Cl9Pd4 | A9B4 | [
"Cl",
"Pd"
] | [
0.6923076923076923,
0.3076923076923077
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
46,
46,
46,
46,
46,
46,
46,
46
] | 26 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019538__trajectory_0__frame_10"
] | [
"alexandria_id:agm1000019538"
] | data/MD/3519/MD_7258004633291279666203519.json | null | null | null | {"input": {"ENAUG": 416.23, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "725800463329127966620351918862318926429357390151754180601903444989514880295385345765649026347121646482943392737549312214400731502111261... |
PO_1000500136825411984823892 | 1000500136825411984823892748034792389656392987457199701186854035617685262895803866716192971618085606688948906639998611176371818677110632355584467220142845 | 2025-04-25T20:57:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -109.200378 | [
[
0.00356686,
0.00833416,
0.00305803
],
[
-0.00182099,
-0.00573391,
0.00409552
],
[
-0.00339255,
0.00596119,
-0.00208339
],
[
0.00260467,
0.01230455,
0.00283107
],
[
-0.00113835,
0.00802125,
0.00077584
],
[
-0.00259145,
-0.00265... | [
[
-0.64527552,
-0.01864357,
0.02045551
],
[
-0.0186436,
-0.73908574,
-0.0185059
],
[
0.02045554,
-0.01850587,
-0.03545032
]
] | false | null | null | null | null | null | 0.012892 | 0.00759 | null | CO_8398735429794990533481995 | 8398735429794990533481995227540426904752034971209385401981127038604713058809847062899655873125300414821801335772106035013645222697545424973229415699376474 | 8281899000392519423154195165023421788789670594998913493628020178496105533306242459633241666025323878499762429173359085881082656924181121876202989945042978 | [
[
19.91475944,
0,
0
],
[
-9.95737972,
17.24668758,
0
],
[
0,
0,
5.04840708
]
] | [
[
7.3749724221203,
7.8251027586529265,
3.4141017546013357
],
[
4.613086441575312,
10.295895645136376,
0.9370662392108375
],
[
2.940079165488422,
8.58247897104732,
2.0114271904268772
],
[
2.5338612879404074,
9.475384483517876,
4.578968730521066
],
[
... | [
true,
true,
true
] | Fe8Se12 | Fe2Se3 | A3B2 | [
"Fe",
"Se"
] | [
0.4,
0.6
] | [
26,
26,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019230__trajectory_0__frame_20"
] | [
"alexandria_id:agm1000019230"
] | data/MD/2118/MD_1693659708220808355172118.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "16936597082208083551721189714392701692919601403419200265145210669618197424718761079004174703541551079270739120674523407344481495734... |
PO_1000575012858771434125208 | 10005750128587714341252082710293181557564505081787343448440711719609886599182843681245772485540968976844477352865931119845690842612849341000811894768407799 | 2025-04-25T21:03:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -53.478783 | [
[
-0.00644044,
0.00121237,
-0.00426895
],
[
0.00397457,
-0.00461153,
-0.00479706
],
[
0.00249507,
0.00436174,
-0.00596819
],
[
-0.00537436,
-0.00548677,
0.00735864
],
[
0.00937656,
-0.00212585,
0.00509225
],
[
-0.00439754,
0.004... | [
[
-0.11746482,
-0.0013804,
-0.00551669
],
[
-0.0013804,
-0.14988978,
0.00335142
],
[
-0.00551669,
0.00335143,
0.00118411
]
] | false | null | null | null | null | null | 0.01088 | 0.006218 | null | CO_8382944912799261697082793 | 8382944912799261697082793930385816711221250593294009801380117228430081879820341106782155096396607896692397673806991291692275430447155193289699980042660850 | 12192377893119869051552214773270729133176867644048455078562469692737017879797994652471084792373759330920034261253377289005218401069556242809906891895624835 | [
[
19.00231102,
0,
0
],
[
-9.50115551,
16.45648407,
0
],
[
0,
0,
6.80938281
]
] | [
[
2.7857655887905377,
11.600633769459508,
2.4263421623854415
],
[
2.799264925550702,
4.828000169724627,
2.4278310339368483
],
[
8.692325371826573,
8.242406789098412,
2.438462999974898
],
[
6.728470066988525,
4.834481062281074,
5.820520493171254
],
[
... | [
true,
true,
true
] | Li12Te6 | Li2Te | A2B | [
"Li",
"Te"
] | [
0.6666666666666666,
0.3333333333333333
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
52,
52,
52,
52,
52,
52
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000020033__trajectory_0__frame_31"
] | [
"alexandria_id:agm1000020033"
] | data/MD/5062/MD_4521178895030491216335062.json | null | null | null | {"input": {"ENAUG": 428.394, "ENMAX": 339.56125, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4521178895030491216335062616236931109463209070274274508168201402173306874014246896367308830425087989882869064768014997251812096097... |
PO_1000539952293806304813799 | 10005399522938063048137996410189284046970585837019397000397825043385409473346101731551988770388238563661756925353180613660842695408094501774226799780817923 | 2025-04-25T21:03:37 | DS_xnio123pebli_0 | 1 | VASP | PBE | -232.156129 | [
[
-0.01053699,
0.01662466,
0.00250656
],
[
0.00202224,
0.00512696,
0.00669822
],
[
-0.00308931,
-0.00284443,
0.00619739
],
[
0.01623158,
-0.00645354,
-0.00521954
],
[
0.0012003,
-0.00386205,
-0.000267
],
[
-0.00140469,
0.0020885... | [
[
-0.46652537,
-0.00172265,
-0.0171489
],
[
-0.00172264,
-0.48597048,
0.03040646
],
[
-0.01714892,
0.03040644,
-0.02890457
]
] | false | null | null | null | null | null | 0.022671 | 0.0084 | null | CO_5583259675531628985252313 | 5583259675531628985252313904555859200940381729237655417838652132986611882692850910335510676641729070722999695984670045794779733271077742841969604299526373 | 5148298970103960612917649414438235265628261492588717380103799445712049759187932688798715566467615948755636617473008689127770564414128752047182590782576451 | [
[
20.07617103,
0,
0
],
[
-10.03808551,
17.38647412,
0
],
[
0,
0,
6.42622107
]
] | [
[
9.004280055410177,
11.250805311120342,
5.92953381662053
],
[
1.49853670365109,
11.666001963154555,
4.444146939523912
],
[
4.426460140186223,
4.416128088749089,
5.309070026754208
],
[
1.2409141561382313,
6.685524224567493,
1.1254372054800827
],
[
... | [
true,
true,
true
] | N20Os8 | N5Os2 | A5B2 | [
"N",
"Os"
] | [
0.7142857142857143,
0.2857142857142857
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
76,
76,
76,
76,
76,
76,
76,
76
] | 28 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019249__trajectory_1__frame_61"
] | [
"alexandria_id:agm1000019249"
] | data/MD/2680/MD_2735075234443329357572680.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27350752344433293575726800067655380003115804874682055421714284330566947408608537909525445315948565535784303752748994040262090203177927... |
PO_1000558121544564414121296 | 10005581215445644141212962488652882399435087283984471604146730467148267148283687832336128987292405808870811962778831453038068494357389390150195487574246394 | 2025-04-25T21:03:40 | DS_xnio123pebli_0 | 1 | VASP | PBE | -249.146937 | [
[
-0.00087338,
-0.00506415,
-0.00268227
],
[
0.00077755,
0.00186798,
0.00125139
],
[
-0.00298734,
-0.00080323,
-0.00144779
],
[
0.002702,
-0.00127987,
-0.00391666
],
[
0.00439433,
0.00336188,
0.00313883
],
[
-0.0014333,
-0.00209... | [
[
-0.25003833,
-0.01325106,
0.06377107
],
[
-0.01325107,
-0.32538566,
-0.01702319
],
[
0.06377108,
-0.01702319,
-0.00098295
]
] | false | null | null | null | null | null | 0.00857 | 0.004143 | null | CO_2281377066335149161322620 | 228137706633514916132262077973296943760043406647471801042054056479677939975084807589300418870068704242423213713829948594727155135589276508558553227516872 | 1176920634524089912989040235330557653494266138861595292203498364830877133887408707933499944536540388960319776145069813926369223714012692394479633662496574 | [
[
19.96125098,
0,
0
],
[
-9.98062549,
17.28695044,
0
],
[
0,
0,
6.63547376
]
] | [
[
9.19153807595966,
8.675255895427904,
3.0732861593910754
],
[
1.3643786517843335,
10.697021104844337,
3.1313396538983644
],
[
4.425043153116771,
4.734944301846736,
3.3016074367389296
],
[
1.7620817258033616,
7.045904633868974,
0.48813948976598887
],
[... | [
true,
true,
true
] | N18Tm18 | NTm | AB | [
"N",
"Tm"
] | [
0.5,
0.5
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69
] | 36 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018869__trajectory_0__frame_86"
] | [
"alexandria_id:agm1000018869"
] | data/MD/2680/MD_2735075234443329357572680.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27350752344433293575726800067655380003115804874682055421714284330566947408608537909525445315948565535784303752748994040262090203177927... |
PO_1000551435967874970250428 | 1000551435967874970250428155127885170328117005801597746962721657238322005504592799710980714520558468166116547748897536214305118908434080471568780724128973 | 2025-04-25T21:09:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -181.031777 | [
[
0.00597035,
0.01406357,
-0.00168947
],
[
-0.01282176,
-0.00136687,
-0.00828113
],
[
-0.00919205,
0.00516982,
0.00562651
],
[
-0.00526304,
-0.01594069,
0.00054995
],
[
0.01273369,
0.00341284,
-0.008367
],
[
-0.00246678,
-0.0025... | [
[
-0.66699158,
-0.01732369,
-0.00305023
],
[
-0.01732369,
-0.69341575,
0.00713739
],
[
-0.00305024,
0.00713739,
-0.03757728
]
] | false | null | null | null | null | null | 0.016796 | 0.00804 | null | CO_7312020358474510469225540 | 7312020358474510469225540275041777153491979137114601753180992969240685710256636669488285270409912245884311316994248060473199388417335086349570580323100183 | 7230194952030051695662410248294823256558866368197385855309974585692322582978894087588907300473249540983314037649957058048606415501846645093222914118819734 | [
[
19.96574251,
0,
0
],
[
-9.98287126,
17.29084022,
0
],
[
0,
0,
5.52170012
]
] | [
[
2.7803743930121856,
10.853501904110528,
3.821830050335681
],
[
5.013105943771498,
5.205558743082925,
3.850569450337258
],
[
6.75086267578625,
10.630446434196083,
3.4367835137066813
],
[
7.202492364695065,
6.439707333908014,
1.0622264589207697
],
[
... | [
true,
true,
true
] | Mo8O18 | Mo4O9 | A9B4 | [
"Mo",
"O"
] | [
0.3076923076923077,
0.6923076923076923
] | [
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019369__trajectory_2__frame_41"
] | [
"alexandria_id:agm1000019369"
] | data/MD/4896/MD_1036649243195626396734896.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10366492431956263967348966163444274387054552899951448408044841686812703956233256273169917392545193749545398757924880954676440816059184... |
PO_1000518031613981607004212 | 10005180316139816070042126675158667578808282484296223805330978556548861051178106473489351313253439213500303705354826352265006850031855031184284016983222654 | 2025-04-25T21:09:50 | DS_xnio123pebli_0 | 1 | VASP | PBE | -99.516908 | [
[
-0.51604966,
0.4874222,
-0.00172057
],
[
0.00189101,
-0.30826333,
-0.001698
],
[
0.47809005,
0.47505223,
-0.00369561
],
[
0.54479083,
-0.46879656,
-0.00290558
],
[
-0.00367656,
0.24742421,
0.00986404
],
[
-0.54742831,
-0.50578... | [
[
5.20092805,
0.0199953,
-0.01588795
],
[
0.01999528,
4.30460453,
0.00380557
],
[
-0.01588795,
0.00380558,
-3.10410065
]
] | false | null | null | null | null | null | 0.745341 | 0.363727 | null | CO_1208151066760016246215147 | 12081510667600162462151474760743522148861240347125297060343978033601781389375080531204651796991533144623358998111679015290275626569709381233786857383239775 | 1103109321301695513025255564810478180386349766145471349246078041359945012121199620336531887746619457528522100833368891022544148323267893488821425037063917 | [
[
18.17297053,
0,
0
],
[
-9.08648526,
15.73825414,
0
],
[
0,
0,
5.78350646
]
] | [
[
1.735003393939909,
9.14168059338693,
3.270557866013204
],
[
4.575473851624253,
6.457892300460009,
3.2714865814805507
],
[
7.285010420876551,
9.28387005377034,
3.2741664270338564
],
[
7.3653238642539645,
6.598400757918726,
0.38228613339693024
],
[
... | [
true,
true,
true
] | Eu6P6 | EuP | AB | [
"Eu",
"P"
] | [
0.5,
0.5
] | [
63,
63,
63,
63,
63,
63,
15,
15,
15,
15,
15,
15
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019935__trajectory_0__frame_1"
] | [
"alexandria_id:agm1000019935"
] | data/MD/9006/MD_1058262307270927804889006.json | null | null | null | {"input": {"ENAUG": 549.628, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10582623072709278048890064499511435579223657726949587776828162479431784563201753323404083729526629674614819676708828239329469487050918... |
PO_1000576503432069750421950 | 10005765034320697504219508014465761539611576423692196189125047592414766669854555440503384472046048085531311851972410128697705021575530604458998453380628626 | 2025-04-25T21:09:50 | DS_xnio123pebli_0 | 1 | VASP | PBE | -201.382968 | [
[
0.00803805,
0.01096001,
-0.00219242
],
[
-0.00001677,
-0.00448824,
0.01105741
],
[
0.00457774,
0.01425781,
-0.02320755
],
[
-0.00321141,
-0.00129802,
-0.00101767
],
[
0.0238106,
0.00523572,
-0.00269202
],
[
-0.01671246,
0.0098... | [
[
-0.31962905,
0.04850725,
-0.04451178
],
[
0.04850722,
-0.39672776,
0.03149575
],
[
-0.04451177,
0.03149575,
-0.053046
]
] | false | null | null | null | null | null | 0.027619 | 0.01308 | null | CO_1179318266838091510659146 | 11793182668380915106591468241272228831801967019295930918335777630485547247963216977006831013353962784585694016554794051764241854527882690084707639524328821 | 199885362824534004212642407678649326129099813129451365761819600877106801621017465720213934304006200029647935441090784928524536196501303743374462093772233 | [
[
20.15825605,
0,
0
],
[
-10.07912802,
17.45756183,
0
],
[
0,
0,
7.84515916
]
] | [
[
7.165238308259362,
12.891564989189282,
1.7256276418641112
],
[
0.07892532007690889,
8.86210448927133,
2.236745252749523
],
[
6.491890265050085,
5.461338973722325,
2.533791064216916
],
[
2.3816555209329846,
6.125756319410295,
6.4044565587010815
],
[
... | [
true,
true,
true
] | Eu12P12 | EuP | AB | [
"Eu",
"P"
] | [
0.5,
0.5
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018936__trajectory_1__frame_20"
] | [
"alexandria_id:agm1000018936"
] | data/MD/8935/MD_3190857378593337959418935.json | null | null | null | {"input": {"ENAUG": 549.628, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "31908573785933379594189355324961466176596590807360656726368455486835656332083594940208026022813450021819523134525600519357717508176145... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.