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_4643275073675585630398184 | 4643275073675585630398184087900243619195102782688962398944552282509167917932450961209120837746790149529139209422616608492190548490326390946480655615443484 | 2025-04-16T22:03:29 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 20.903585 | [
[
-0.008287560194730759,
-0.2398369461297989,
-10.136999130249023
],
[
0.031219089403748512,
0.09277427941560745,
-0.6118292808532715
],
[
0.35544952750205994,
-0.32108181715011597,
-9.659802436828613
],
[
-0.0254298597574234,
-0.03947935998439789,
-0.5802... | [
[
265.3329772949219,
0.09507700055837631,
-0.14482200145721436
],
[
0.09507700055837631,
210.89691162109375,
0.8282430171966553
],
[
-0.14482100307941437,
0.8282430171966553,
129.8463134765625
]
] | true | null | null | null | null | null | 10.139839 | 5.281577 | null | CO_1237949351900202993838208 | 12379493519002029938382081423834928738737677800655317433200183502528294567181078887725665361128197832024810567850787110471929720712873525900375253909586895 | 3661168857060593752125159201814862441199770481374376254445720152488857589627195609177576238828084018806441279166369114004887112755878764449860106410785340 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
12.363030433654785
]
] | [
[
0.0013070000568404794,
0.006874000187963247,
12.219216346740723
],
[
0.017123999074101448,
9.553468704223633,
8.826086044311523
],
[
8.72226333618164,
4.794538974761963,
12.242594718933105
],
[
8.729459762573242,
4.7911481857299805,
8.833030700683594
]... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_5_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4643263048576112107153111 | 4643263048576112107153111602255402528732483216418544234063849465249177332308622081344244107231988163377997963184062583612988550598205136779608962255596059 | 2025-04-17T17:45:49 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -92.72039 | [
[
0.3171458840370178,
-0.002991999965161085,
0.23697158694267273
],
[
0.10762982815504074,
0.024688810110092163,
-0.22715450823307037
],
[
0.42773857712745667,
-0.019298069179058075,
0.2937021851539612
],
[
0.05136527866125107,
-0.04395756125450134,
-0.122... | [
[
-14.748406410217285,
0.1337369978427887,
-2.5554730892181396
],
[
0.13373500108718872,
-0.21456299722194672,
0.06147199869155884
],
[
-2.5554699897766113,
0.06147199869155884,
-32.25662612915039
]
] | true | null | null | null | null | null | 0.553739 | 0.238234 | null | CO_9779016703106989826085175 | 9779016703106989826085175243266528954824743572776574158761835814031378201603989428208103101205195406275107273867412766692062183633114078998475605593222507 | 13072851286858049171834992105365264135018145004597216975064352162119223629699945152797086680002461145305706524894438123296264439033748949123927104609919363 | [
[
9.206664085388184,
0,
0
],
[
0,
18.28170394897461,
0
],
[
-5.899487018585205,
0,
19.66495704650879
]
] | [
[
1.7805629968643188,
0.053755998611450195,
1.154386043548584
],
[
1.5555700063705444,
18.24042320251465,
11.04271411895752
],
[
1.674414038658142,
9.236724853515625,
1.200687050819397
],
[
1.487028956413269,
9.186844825744629,
11.070381164550781
],
[
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_11_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4643688425852173294639804 | 4643688425852173294639804324465009219400350286804373428492969428120776798497904486818119575191056315451079989660703951031996716992027457117091184049932246 | 2025-04-16T17:50:00 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 236.996918 | [
[
120.73992156982422,
1.199999957179898e-7,
9.000000034120603e-8
],
[
120.73992156982422,
1.199999957179898e-7,
-5.000000058430487e-8
],
[
120.73992156982422,
5.000000058430487e-8,
-7.999999951380232e-8
],
[
120.73992156982422,
-2.999999892949745e-8,
7.999... | [
[
1609.115966796875,
0,
0
],
[
0,
68.29814147949219,
-9.999999974752427e-7
],
[
-9.999999974752427e-7,
-9.999999974752427e-7,
68.29814147949219
]
] | true | null | null | null | null | null | 120.741463 | 120.014801 | null | CO_9391293516475377875907000 | 9391293516475377875907000791637370523155940815119943602715530913721017215429079206639926408329075147867304552451042845591303302523191553045225177582753373 | 10847879234364301052921215448701917640248650777821673208591310386005388854154677263113062269398893447965013675119247883276658363438308581253275916923460406 | [
[
5.802310943603516,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
0,
0,
0
],
[
0,
0,
4.144507884979248
],
[
0,
4.144507884979248,
0
],
[
0,
4.144507884979248,
4.144507884979248
],
[
4.144507884979248,
0,
0
],
[
4.144507884979248,
0,
4.144507884979248
],
[
4.144507884979248,
4... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_1_3",
"I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_1_6",
"I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_1_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8107/MD_1545835760503329540808107.json | null | {"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4657748893654723397994163 | 4657748893654723397994163520483607291140237260933554653305461515277411482628174867981144404068743904091260869841657843323359296049537230149040201713578341 | 2025-04-16T18:48:00 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -42.446667 | [
[
0.03850137069821358,
0.33872899413108826,
-0.08679550886154175
],
[
0.1472524106502533,
0.6165527105331421,
-0.0394972488284111
],
[
0.08412309736013412,
-0.4083414375782013,
-0.19082313776016235
],
[
-0.21703799068927765,
-0.5518447756767273,
-0.1808795... | [
[
6.473450183868408,
-0.09622199833393097,
-0.1142989993095398
],
[
-0.09622299671173096,
28.08989906311035,
8.759844779968262
],
[
-0.11429800093173981,
8.759846687316895,
3.538417100906372
]
] | true | null | null | null | null | null | 0.891504 | 0.510252 | null | CO_8066920356955889411953205 | 8066920356955889411953205642811019242355477510967224377707348883496389878207970487749266762407639180334458862318707607830786335394439216416371231905475529 | 2359722394834307691423122270153350849308157050449502416563590480354698181409520421740930386433762313093129001096473707775362767618615891203106864346342447 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
-2.8683910369873047
],
[
0,
0,
17.66147232055664
]
] | [
[
0.009034999646246433,
0.06616400182247162,
17.62257194519043
],
[
0.07782100141048431,
9.542954444885254,
5.962153911590576
],
[
8.665711402893066,
4.846787929534912,
0.03514400124549866
],
[
8.722588539123535,
4.806250095367432,
8.855664253234863
],
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_9_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4657737843139749191525269 | 465773784313974919152526954227584963034436090564776708410436281689463289851282309924911803143469545930611160771241756687838582427839996516074736074938302 | 2025-04-16T18:49:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.814262 | [
[
0.040827248245477676,
0.07113263756036758,
0.004739949945360422
],
[
-0.04396510869264603,
0.13247248530387878,
0.002091469941660762
],
[
0.25376468896865845,
-0.21100619435310364,
-0.0014630700461566448
],
[
-0.1687130630016327,
-0.13535091280937195,
0.... | [
[
3.93837308883667,
0.08607900142669678,
0.03226799890398979
],
[
0.08607900142669678,
-4.4680399894714355,
-0.05528999865055084
],
[
0.03226799890398979,
-0.05528999865055084,
0.6856420040130615
]
] | true | null | null | null | null | null | 0.357301 | 0.242865 | null | CO_3656361496854634474084801 | 3656361496854634474084801521397967663997660991639703244603627801654102158419474021959765843850662794976930599969141021916831192260609925017572514039633031 | 9492878575496161239429643573113417378608933808433946853078960905580075659233965657645656940964446976743043002058995081462847806774452528357483428722694547 | [
[
5.966651916503906,
0,
0
],
[
0,
9.772468566894531,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.0005530000198632479,
0.032538000494241714,
16.56705093383789
],
[
0.042904000729322433,
9.749373435974121,
8.294779777526855
],
[
5.9211249351501465,
3.810343027114868,
0.024132000282406807
],
[
5.957290172576904,
3.786365032196045,
8.313972473144531
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_2_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4654521213949504297299270 | 4654521213949504297299270382508286122442528564813309930667175991274537421520140842882343921111315386232612535480377479057884428746405449080629609872709188 | 2025-04-16T20:43:06 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 29.052057 | [
[
-0.043903499841690063,
-0.3581460118293762,
-11.036484718322754
],
[
0.026868339627981186,
0.09621883183717728,
-0.482697993516922
],
[
0.5326353907585144,
-0.5052123665809631,
-10.403965950012207
],
[
-0.023652810603380203,
-0.039509061723947525,
-0.454... | [
[
301.2142028808594,
0.0684410035610199,
-0.24440200626850128
],
[
0.06843999773263931,
240.27723693847656,
0.993740975856781
],
[
-0.24440200626850128,
0.9937390089035034,
121.22425079345703
]
] | true | null | null | null | null | null | 11.042382 | 5.645016 | null | CO_6796131749461473842061995 | 6796131749461473842061995696688633191267076992933896767126111063664045693579014004760268418149116763519729842058445467156576343380375292660385376612166827 | 7403864433922053931936256694299373970298031606436830096275734827533091749528674089997740605847400459386091481741861418054931575279314156832353899030130693 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
12.363030433654785
]
] | [
[
0.0014509999891743064,
0.008270000107586384,
12.268911361694336
],
[
0.016718000173568726,
9.553192138671875,
8.828293800354004
],
[
8.720132827758789,
4.796412944793701,
12.28929615020752
],
[
8.729586601257324,
4.791139125823975,
8.835000038146973
],... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_5_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4654625678742862920345857 | 4654625678742862920345857272441890929473691546752056464148099033993603477371026692331189136007770418804458281993613974227724263832207505993161309001045080 | 2025-04-16T21:30:02 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -16.632263 | [
[
0.6189085245132446,
-0.8356291055679321,
-0.14294077455997467
],
[
-0.23350469768047333,
-0.8650877475738525,
0.43223151564598083
],
[
0.6584354043006897,
0.05686067044734955,
0.7402648329734802
],
[
0.7696520090103149,
0.22843407094478607,
0.06989786028... | [
[
24.56206512451172,
-0.07886099815368652,
-3.107513904571533
],
[
-0.07886099815368652,
19.88777732849121,
-1.1566879749298096
],
[
-3.107513904571533,
-1.1566879749298096,
25.15300941467285
]
] | true | null | null | null | null | null | 1.300629 | 0.918011 | null | CO_5464961660513796070268291 | 5464961660513796070268291009508173650621866938988126674837315591715582510797286145623405327342574871836411511163660179976140714644922346883360020184531124 | 1934294600830281055042060799468698922483977808434631453228553163880902003479666051580906083661829503058624020272460537018128971171150941414502370134229621 | [
[
8.289015769958496,
0,
0
],
[
0,
10.775720596313477,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
0.7335879802703857,
0.5006330013275146,
2.0030341148376465
],
[
7.111227989196777,
0.34536799788475037,
4.052157878875732
],
[
0.34439998865127563,
3.629267930984497,
0.7294870018959045
],
[
7.4239420890808105,
4.1539530754089355,
3.7806100845336914
],... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_2_105_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1019798765251082704095160 | 10197987652510827040951608939957288336333235359645562611543638552541570124625368455408620810490262305222064596119254965738079914966143632597934414340635810 | 2025-04-16T19:03:17 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -42.095734 | [
[
0.13351477682590485,
-0.004591050092130899,
0.0015490700025111437
],
[
0.1612793505191803,
0.027463270351290703,
-0.00835547037422657
],
[
0.14910194277763367,
0.0009127000230364501,
-0.0026071800384670496
],
[
0.12431105971336365,
-0.015503020025789738,
... | [
[
-16.83149528503418,
-0.10190200060606003,
-0.008290000259876251
],
[
-0.10190299898386002,
-26.602758407592773,
-0.00023099999816622585
],
[
-0.008289000019431114,
-0.00022899999748915434,
0.2933410108089447
]
] | true | null | null | null | null | null | 0.514618 | 0.292251 | null | CO_1177735851911173355290800 | 11777358519111733552908002925362485802834582652498665494629403683239378277566894353803112642417411940928828425436037429643788786171698491347225381178373691 | 8363244165229737988390239271761017614086311402486673414327344077050381491704911537417290942555410433826580834792908159603866663165642569793233032138820900 | [
[
11.35019588470459,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0.0036700000055134296,
0.01275699958205223,
17.651960372924805
],
[
0.021323999390006065,
9.551191329956055,
8.83108901977539
],
[
11.334524154663086,
4.8033552169799805,
0.010935000143945217
],
[
0.000028000000384054147,
4.793292999267578,
8.83897495269... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_2_mp-1180981_elastic_B222_dist03_0_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5142/MD_6531078691025594104585142.json | null | {"materials-project-id": "mp-1180981", "hash": "653107869102559410458514281423538895872150029232392130801686970693274945128086488043021726666140739981502625209884839478367144782696676957923299924429741", "id": "MD_6531078691025594104585142"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1019789888621198527839156 | 10197898886211985278391565428902505496291868783516120761698351861557134523826387263187040512571064093106709846014209849313388515687162373663346721770912457 | 2025-04-16T18:27:49 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -19.261467 | [
[
0.27223002910614014,
-0.068634532392025,
0.19752000272274017
],
[
0.042406078428030014,
0.16428524255752563,
0.1040172204375267
],
[
-0.09537091106176376,
-0.01951099932193756,
-0.011967039667069912
],
[
-0.09765917807817459,
-0.023066530004143715,
-0.05... | [
[
2.67205810546875,
1.0930830240249634,
0.7216770052909851
],
[
1.0930830240249634,
5.645458221435547,
-0.13293899595737457
],
[
0.7216759920120239,
-0.13293899595737457,
13.588597297668457
]
] | true | null | null | null | null | null | 0.97907 | 0.407746 | null | CO_1280161035886463302576423 | 12801610358864633025764234140640811609314701234697701791336434778821753116937438769237109045345101058559229835774363605176824952567619422780222522792003616 | 4597466805052054788103065957125600198681780455528261845420494479440623029170361228361537009259860158854914784620900483485336668715661431370858846157900359 | [
[
10.775720596313477,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
7.884322166442871,
1.4801809787750244,
1.1749680042266846
],
[
9.070218086242676,
0.8881549835205078,
6.781947135925293
],
[
0.4809409976005554,
3.949307918548584,
0.4460960030555725
],
[
0.40865299105644226,
3.792020082473755,
4.477812767028809
],
[... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_0_420_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020163329314781405802718 | 10201633293147814058027189641973567872542952506803072233519505257138709796323393435043549216855912060347979090277633604041455037934828006854265105619572328 | 2025-04-16T16:07:46 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.668108 | [
[
0.30908578634262085,
-0.030073080211877823,
0.009721909649670124
],
[
0.08937773108482361,
-0.0718606486916542,
-0.006583559792488813
],
[
0.20497049391269684,
-0.11499468982219696,
-0.018291039392352104
],
[
0.2762521207332611,
-0.01578819938004017,
0.0... | [
[
-21.021202087402344,
-0.9509130120277405,
-0.003788999980315566
],
[
-0.9509130120277405,
3.448409080505371,
-0.008088000118732452
],
[
-0.003788999980315566,
-0.00808900035917759,
1.9340159893035889
]
] | true | null | null | null | null | null | 0.310697 | 0.228707 | null | CO_6967726921088150008095761 | 6967726921088150008095761789960051136070573381077269277359699532345931162096655980429390885762702074272176559692438767786047107372004480493854805489492198 | 11347562918430938387215531483856870558953658402914382153923397160319573258488162711259724445241701833319018008132126562109712229684211577821742413703627205 | [
[
5.966651916503906,
1.7899960279464722,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.011301999911665916,
0.022314000874757767,
16.572269439697266
],
[
0.042778000235557556,
7.494211196899414,
8.295001029968262
],
[
5.938821792602539,
5.5892438888549805,
0.019107000902295113
],
[
0.003949999809265137,
3.7810211181640625,
8.3104648590087... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_6_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020137364038681538270717 | 10201373640386815382707179449873459373511689176821787489654574391732736412175242239614037980029768293621283509422217662785927200171426567175583512175248222 | 2025-04-16T18:44:19 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -17.583815 | [
[
0.04407133162021637,
0.6183310747146606,
-0.35821908712387085
],
[
-0.027010440826416016,
0.6292716860771179,
-0.34173402190208435
],
[
0.007178139872848988,
0.23373045027256012,
-0.2049722671508789
],
[
-0.0178776104003191,
0.26980769634246826,
-0.10052... | [
[
12.7647066116333,
0.19885200262069702,
-0.06303799897432327
],
[
0.19885200262069702,
9.144194602966309,
4.268041133880615
],
[
-0.06303899735212326,
4.268041133880615,
3.275038003921509
]
] | true | null | null | null | null | null | 0.847384 | 0.509003 | null | CO_6646589293617021984986290 | 6646589293617021984986290672325928689834082273691577692559271137599355679496853451161211788464714018134719355490523830315050948549294860596107388633230839 | 8319839388687355649660220718225869124245365035311191278452432879646316478568200965698150804222188957575229209831665143344234531630428934337117050225331091 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
-2.4867050647735596
],
[
0,
0,
8.289015769958496
]
] | [
[
0.0004569999873638153,
0.028335999697446823,
8.270303726196289
],
[
0.020999999716877937,
0.0009369999752379954,
4.137739181518555
],
[
8.266048431396484,
4.176589012145996,
0.00901500042527914
],
[
8.284754753112793,
4.164863109588623,
4.150958061218262... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_9_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020384414348769213647182 | 1020384414348769213647182558244125582783725604182584623571625556223252293476471036739305244448628086333706476686226423900126769947752481422775822729828407 | 2025-04-16T16:28:27 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -15.923607 | [
[
0.13727815449237823,
0.00255122990347445,
-0.0011430999729782343
],
[
0.13462917506694794,
-0.0013455100124701858,
-0.0010940800420939922
],
[
0.13786602020263672,
0.0010782800382003188,
0.0011814399622380733
],
[
0.13722848892211914,
0.0016036099987104535,
... | [
[
-5.176228046417236,
-0.007048000115901232,
-0.006585999857634306
],
[
-0.007048000115901232,
-4.3644118309021,
-0.000022000000171829015
],
[
-0.006585999857634306,
-0.000022000000171829015,
-4.364344120025635
]
] | true | null | null | null | null | null | 0.139367 | 0.122546 | null | CO_7539922240779645838001703 | 7539922240779645838001703971076713881995869300787273146817801116584630718122898169606616785201806438747049088112700958615542456082704037474090290534223399 | 3837235923755390011471925297960997142491218126393362486414817263181731688373339098941244304975483695986344939903188763073062662823323468404371239620937082 | [
[
10.775720596313477,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
0.00005900000178371556,
0.001567999948747456,
8.287693977355957
],
[
0.0022609999869018793,
8.287704467773438,
4.144425868988037
],
[
10.773348808288574,
4.1473212242126465,
0.001243000035174191
],
[
10.7753267288208,
4.146066188812256,
4.145413875579834... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_0_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8107/MD_1545835760503329540808107.json | null | {"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061488656409541881718956 | 10614886564095418817189567372045311900148543249359785355407511110658579375929525621044599750148027358606284820961670515538723078005040278717859819903663765 | 2025-04-16T18:08:07 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -9.871798 | [
[
-0.4165380895137787,
-0.03043973073363304,
-0.6651806831359863
],
[
0.22739988565444946,
0.06574474275112152,
0.013698619790375233
],
[
0.19311325252056122,
-0.030890919268131256,
0.6541517972946167
],
[
-0.13104751706123352,
0.00811432022601366,
0.21359... | [
[
-1.1800129413604736,
-0.008693000301718712,
-1.846519947052002
],
[
-0.008693000301718712,
-0.08159100264310837,
-0.008910000324249268
],
[
-1.8465189933776855,
-0.008910000324249268,
-3.0485920906066895
]
] | true | null | null | null | null | null | 0.785427 | 0.316714 | null | CO_8250684625520092287888546 | 8250684625520092287888546100564304076979265575156533474498087264932732140316386368377729687315988225264430058981198774045808443222522588241839451485277126 | 6064047175619299950097328300965860737268128880279275129593783464237867251749258048754999283100417078561962617455076066042540543320749202791890540238521238 | [
[
4.603332042694092,
0,
0
],
[
0,
9.140851974487305,
0
],
[
0,
0,
9.832478523254395
]
] | [
[
3.0728869438171387,
0.07229900360107422,
8.665227890014648
],
[
0.7802889943122864,
0.020357999950647354,
6.170587062835693
],
[
3.8592529296875,
0.06878600269556046,
3.7493700981140137
],
[
3.9180190563201904,
4.6164069175720215,
1.2384099960327148
],... | [
true,
true,
true
] | I7 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53
] | 7 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_0_mp-23153_vacancies_Vac_0_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2734/MD_3571143252367592943292734.json | null | {"materials-project-id": "mp-23153", "temperature": 420, "hash": "3571143252367592943292734308767478741631058341465699072692346118474668104552841293857544432576409953248442026102484375624596587164967844387116473887586712", "id": "MD_3571143252367592943292734"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061774012922053728084897 | 10617740129220537280848978425879852792102483400075087623435135020720612677331493175129089507275030894873027298104367692821814750639626287574489526925870844 | 2025-04-16T21:12:41 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -20.623079 | [
[
0.0008533900254406035,
-0.26531699299812317,
0.6447719931602478
],
[
-0.03378666937351227,
-0.1676996648311615,
0.5697922110557556
],
[
0.016323119401931763,
0.5456893444061279,
-0.27159619331359863
],
[
0.009914959780871868,
0.4793504774570465,
-0.24122... | [
[
-17.82980728149414,
-0.1341180056333542,
0.015745999291539192
],
[
-0.13411900401115417,
12.15206241607666,
4.737185955047607
],
[
0.015745999291539192,
4.737185955047607,
3.7335970401763916
]
] | true | null | null | null | null | null | 0.783933 | 0.631492 | null | CO_6501042032864904815868184 | 6501042032864904815868184055113458327191126348831790755868472535189019549134118169371114187992066365362167717225161340963262237774315892257537946033442375 | 1657554236366274921872270609992164638763885194992312363288293569291637391353758894915589650867618426162468421379376594577873842791052249842570102316064268 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
-1.9409470558166504
],
[
0,
0,
17.059232711791992
]
] | [
[
0.01133199967443943,
0.16658200323581696,
0.17987599968910217
],
[
0.043880000710487366,
0.11795999854803085,
8.745113372802734
],
[
6.448996067047119,
3.3581089973449707,
0.0007060000207275152
],
[
6.440256118774414,
3.32749605178833,
8.516483306884766
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_9_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2193/MD_1280003686627844399572193.json | null | {"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061666705237309564325374 | 10616667052373095643253746369394792219552518813797815179547201324231144830860887227269000164949262604727487388462595346318784829531542146120641240896679298 | 2025-04-16T17:07:30 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -8.697092 | [
[
-0.0023146800231188536,
0.012916119769215584,
-2.1178975105285645
],
[
-0.0027651700656861067,
0.009241770021617413,
-1.7147226333618164
],
[
0.012821930460631847,
-0.018221620470285416,
-2.144169807434082
],
[
-0.008325640112161636,
-0.013753700070083141,
... | [
[
43.80909729003906,
0.0005360000068321824,
-0.008735000155866146
],
[
0.0005360000068321824,
43.81239700317383,
0.01349399983882904
],
[
-0.008735000155866146,
0.01349399983882904,
68.44149017333984
]
] | true | null | null | null | null | null | 2.144286 | 1.920921 | null | CO_7512336521367564471457535 | 7512336521367564471457535934957647810444902239566081468434463854846322145131520043755354870210588730072845730855947606878444724610578069956285507086003424 | 2310062273481816684413429709228230463645166528114418925826390282529861094799774313693760376487142563631174895482875368299174019819669322765218750888620994 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
0
],
[
0,
0,
11.941461563110352
]
] | [
[
6.468667984008789,
0.0004720000142697245,
11.413839340209961
],
[
0.004796000197529793,
6.468608856201172,
8.436535835266113
],
[
6.467121124267578,
3.240480899810791,
11.424738883972168
],
[
6.467349052429199,
3.23625111579895,
8.440014839172363
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_5_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2193/MD_1280003686627844399572193.json | null | {"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1060890934931860297877957 | 10608909349318602978779576899652077783974850160529027327731096532615279900315503433373055257925692421988041670014390996646862231110494317648500911516574770 | 2025-04-16T21:09:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -45.231815 | [
[
0.001819320023059845,
-0.004657059907913208,
-0.003653299994766712
],
[
0.020761510357260704,
0.026544999331235886,
-0.001558799995109439
],
[
-0.0011198599822819233,
0.014585710130631924,
-0.007201700005680323
],
[
-0.024172069504857063,
-0.0117789097130298... | [
[
3.1379010677337646,
-0.0006389999762177467,
-0.00003300000025774352
],
[
-0.0006399999838322401,
-1.6777230501174927,
0.0006629999843426049
],
[
-0.00003300000025774352,
0.0006629999843426049,
0.4986180067062378
]
] | true | null | null | null | null | null | 0.039647 | 0.019761 | null | CO_1093639751690684139189259 | 10936397516906841391892596445756213659924926608706093871591131151199014090542922713093220895540175284440836715609470790399232435657357519482723362910888022 | 10708233184064989111854598615939905154843259667079387820092644819045391718175235930972241080561596216627133865908241856302743020288050844216103631803129754 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
22.95991325378418
]
] | [
[
0.0005169999785721302,
0.0030350000597536564,
22.95764923095703
],
[
0.004689999856054783,
9.558879852294922,
8.830825805664062
],
[
8.726828575134277,
4.786046028137207,
0.002597999991849065
],
[
8.730578422546387,
4.783668041229248,
8.832697868347168
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_4_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1060687771121094380193204 | 10606877711210943801932040121376744354092336661477641902587964744333267463160632407887999884146085129497969366206259048975366968406815799439284751522458947 | 2025-04-16T22:04:30 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -9.231432 | [
[
-0.0011136699467897415,
0.01553850993514061,
-1.7649539709091187
],
[
-0.0026027399580925703,
0.008106930181384087,
-1.711599588394165
],
[
0.012252690270543098,
-0.01644952967762947,
-1.7916091680526733
],
[
-0.007766219787299633,
-0.012465340085327625,
... | [
[
42.432884216308594,
0.0006539999740198255,
-0.007892999798059464
],
[
0.0006539999740198255,
42.436344146728516,
0.0075079998932778835
],
[
-0.007892999798059464,
0.0075090001337230206,
66.0406723022461
]
] | true | null | null | null | null | null | 1.791727 | 1.743232 | null | CO_8762506647676930705266553 | 8762506647676930705266553061744648674084247540476182275055313180067152711228981814160406113575513251604683318711019409084451452312058469509777835968098618 | 1180792810925731261823795989351190899885693354341204240655560447433106841584738770908787740131820253909353767458613215121081406194359573018944079066409425 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
0
],
[
0,
0,
11.941461563110352
]
] | [
[
6.468649864196777,
0.0006060000159777701,
11.393294334411621
],
[
0.004772000014781952,
6.468700885772705,
8.420936584472656
],
[
6.4672441482543945,
3.2403149604797363,
11.403992652893066
],
[
6.467260837554932,
3.236112117767334,
8.424477577209473
],... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_5_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2193/MD_1280003686627844399572193.json | null | {"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1060641162556716519589160 | 10606411625567165195891608086579689727224806578145273777265018736214468332723185869687900238057468233769953383264161980699463001630313866738982924008472899 | 2025-04-16T16:08:59 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 39.962879 | [
[
0.010147970169782639,
9.321244239807129,
-0.012543709948658943
],
[
0.012846609577536583,
9.321903228759766,
-0.0038851299323141575
],
[
-0.004486510064452887,
-9.277060508728027,
0.01264050044119358
],
[
-0.016771510243415833,
-9.27834701538086,
0.00403... | [
[
71.5564956665039,
0.021252000704407692,
0.000037000001611886546
],
[
0.021252000704407692,
568.093505859375,
-0.0313429981470108
],
[
0.000037000001611886546,
-0.0313429981470108,
0.3828490078449249
]
] | true | null | null | null | null | null | 9.323906 | 9.299189 | null | CO_1386700395434191069980081 | 1386700395434191069980081696793940628323147926482790514381784975511713105210712920083737017294468851488220927186248247942571140416068091711403190791032517 | 11601814540203315185751549577874695969141480504245918195142211507732444313675407121101412858695104777663390597120383641636808885775041512947284457975482053 | [
[
6.469823837280273,
0,
0
],
[
0,
4.528876781463623,
0
],
[
0,
0,
17.059232711791992
]
] | [
[
0.00015199999324977398,
0.43420299887657166,
17.058795928955078
],
[
0.0006339999963529408,
0.4337620139122009,
8.529549598693848
],
[
6.469221115112305,
2.801723003387451,
0.0004199999966658652
],
[
6.4695281982421875,
2.8012919425964355,
8.529854774475... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_3_mp-601148_elastic_B222_dist03_3_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3423/MD_7545268942500756083383423.json | null | {"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4666663476614075407008787 | 4666663476614075407008787163303552745754963682877300494673994758485944947177171326149099956550338533245679717674433078923921819988554388848834357808999595 | 2025-04-16T21:13:40 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.071035 | [
[
0.05697939172387123,
-2.260401964187622,
-0.9806132912635803
],
[
0.6679013967514038,
0.6785242557525635,
-1.9181281328201294
],
[
-0.08613192290067673,
0.21828435361385345,
-0.7536863088607788
],
[
0.09678048640489578,
-0.11533623188734055,
0.1536749154... | [
[
100.58163452148438,
-3.4828219413757324,
1.8925310373306274
],
[
-3.4828219413757324,
81.47957611083984,
6.357232093811035
],
[
1.8925310373306274,
6.357233047485352,
85.978759765625
]
] | true | null | null | null | null | null | 3.142205 | 1.449566 | null | CO_2785898126221711169186749 | 2785898126221711169186749945684664327079024738910555726339826478712405101934432491708867144260769051361522010219212403047918680738504764593830940036737047 | 2731061875765373858916613324249269124485106777918015562431894798165495222294987357561639897054614797574660086206743132318444469847543453471110398745466712 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
22.95991325378418
]
] | [
[
1.930912971496582,
2.253206968307495,
1.0388100147247314
],
[
6.5296630859375,
9.205575942993164,
7.684545040130615
],
[
8.007755279541016,
3.81221604347229,
1.3699970245361328
],
[
6.091702938079834,
4.797154903411865,
8.780055046081543
],
[
6.7... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_4_105_1",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_4_105_4",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_4_105_18",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_4_105_21"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4659539289697698201733332 | 4659539289697698201733332345514645912664033704832394596701523538312617033568368000899055625098554177668833852136476828663045419037515050818436588441558718 | 2025-04-16T20:46:05 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -18.72266 | [
[
0.04103172942996025,
-1.4519023895263672,
0.3885708451271057
],
[
0.024779969826340675,
-0.007253299932926893,
-0.020876310765743256
],
[
-0.16414935886859894,
1.190463900566101,
0.8564760684967041
],
[
0.23892636597156525,
0.3776315748691559,
0.95610660... | [
[
9.48756217956543,
0.6844710111618042,
1.2300039529800415
],
[
0.6844720244407654,
16.57982635498047,
2.4781479835510254
],
[
1.2300039529800415,
2.4781479835510254,
12.870073318481445
]
] | true | null | null | null | null | null | 1.541341 | 1.030991 | null | CO_1034171763771271173354782 | 10341717637712711733547829136677161113750062515667065256002501847038869622024525846171492135883324165817619413969785898509303998013448119791608206848418182 | 4106746128104543873994530855521033590562341673765762679467422074947895947613021787672446076902465474008860285531315223119074680216552998125939988960543993 | [
[
5.966651916503906,
0,
0
],
[
0,
9.772468566894531,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
5.73251485824585,
1.0078049898147583,
15.998869895935059
],
[
0.18810699880123138,
8.13619613647461,
8.349409103393555
],
[
4.400930881500244,
4.0032429695129395,
16.275636672973633
],
[
5.820773124694824,
3.4015820026397705,
7.638227939605713
],
[
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_2_105_6",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_2_105_8",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_2_105_10",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_2_105_25"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4667966911548375049923132 | 4667966911548375049923132352192622399894968886620167817384617712887791277595569832133814383039583379995639252028921102220409388495542267270788856049273432 | 2025-04-16T16:29:35 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -6.068619 | [
[
0.03345651179552078,
-0.0061271898448467255,
0.011937590315937996
],
[
-0.025857610628008842,
0.008835970424115658,
0.001982819987460971
],
[
0.029621010646224022,
-0.007403220050036907,
-0.06764686107635498
],
[
-0.037220001220703125,
0.0046930499374866486,... | [
[
-0.015123999677598476,
0.00034500000765547156,
0.09779699891805649
],
[
0.00034500000765547156,
-0.018567999824881554,
-0.00002700000004551839
],
[
0.0977960005402565,
-0.00002700000004551839,
-0.044022999703884125
]
] | true | null | null | null | null | null | 0.074218 | 0.050792 | null | CO_8646277854508211450234579 | 8646277854508211450234579550523753017582361974425372262426503883644323576361599610094148288394803368850381427300921239806354453992923949830341262994755564 | 4437209463016707866840903164921834972800152012364368590528851830105629775661815388913830344803871269537020939452904289929353105524440365485638038614407782 | [
[
2.301666021347046,
-4.570425987243652,
0
],
[
2.301666021347046,
4.570425987243652,
0
],
[
0,
0,
9.832478523254395
]
] | [
[
3.033689022064209,
0.0016670000040903687,
1.1977070569992065
],
[
1.5799859762191772,
-0.010029000230133533,
8.6275634765625
],
[
3.862860918045044,
0.00672700023278594,
6.124311923980713
],
[
0.7301279902458191,
0.0016349999932572246,
3.7153759002685547... | [
true,
true,
true
] | I4 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53
] | 4 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_0_mp-23153_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1447/MD_4296587622033974276681447.json | null | {"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4687449071248659082890972 | 4687449071248659082890972303782856660989084715337734282691069833971257333231707348167771395586199512870480290960580436633681676463515114364544346131469777 | 2025-04-16T21:52:07 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -17.539526 | [
[
0.016530359163880348,
0.6256241202354431,
0.31818994879722595
],
[
0.006782299838960171,
0.7189698815345764,
0.3124381899833679
],
[
0.003590039908885956,
0.27092042565345764,
0.09926652163267136
],
[
-0.012657769955694675,
0.2758227586746216,
0.15761484... | [
[
13.253068923950195,
0.20255999267101288,
0.06968700140714645
],
[
0.20255999267101288,
9.484809875488281,
-3.8503799438476562
],
[
0.06968700140714645,
-3.8503799438476562,
3.227526903152466
]
] | true | null | null | null | null | null | 0.820884 | 0.520078 | null | CO_4114042776176036965773545 | 4114042776176036965773545078026088606178860481558978920132101318199836318324131899341199641879482070639399079286825081839717399746623409681365480003619851 | 104682123894152559058303592459650209747425789329544532796208648938822254746482210519851327494267189379402734183030697963486547545452689347269816074971793 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
2.4867050647735596
],
[
0,
0,
8.289015769958496
]
] | [
[
0.00021399999968707561,
0.022648999467492104,
8.282025337219238
],
[
0.01870799995958805,
8.287826538085938,
6.634642124176025
],
[
8.268722534179688,
4.172057151794434,
8.301017761230469
],
[
8.285301208496094,
4.161516189575195,
4.1539201736450195
],... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_8_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8107/MD_1545835760503329540808107.json | null | {"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4688175605165639730729272 | 4688175605165639730729272332191314071368313212154843348787119022601747654798474133470565989126391224363728422841368805013259096788687263297946238646521531 | 2025-04-17T18:06:06 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 11.00248 | [
[
3.5572235584259033,
3.4765427112579346,
6.004322052001953
],
[
-0.10681112855672836,
0.02648603916168213,
0.00016603000403847545
],
[
0.34995248913764954,
-0.3802454173564911,
-0.411359965801239
],
[
0.01059889979660511,
-0.014872410334646702,
-0.0083434... | [
[
118.48280334472656,
13.266408920288086,
0.28083500266075134
],
[
13.266408920288086,
118.69111633300781,
0.28802698850631714
],
[
0.28083398938179016,
0.28802698850631714,
137.760498046875
]
] | true | null | null | null | null | null | 7.811865 | 2.315272 | null | CO_1131419633754131398989581 | 11314196337541313989895812950310921785213198506006462434460191900817297816675561309185976273489281103101796197528668921788726782766516001996224545898155587 | 12486588512818863810895928724758401105044305179173577506838085322635401717651070960129430684282525860294709624676818121843471676596339879429859370475346099 | [
[
7.178400039672852,
0,
0
],
[
0,
7.178400039672852,
0
],
[
0,
0,
7.178400039672852
]
] | [
[
1.841413974761963,
1.84402596950531,
1.8782379627227783
],
[
3.592763900756836,
7.17610502243042,
0.0004030000127386302
],
[
5.382340908050537,
1.7967729568481445,
1.793524980545044
],
[
7.177578926086426,
3.5924899578094482,
0.002392000053077936
],
... | [
true,
true,
true
] | I17 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_4_mp-684663_interstitials_BCC2_db110_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4686879392609018385122452 | 4686879392609018385122452670540124669208647520204020422224011585649303970926681127309699726302342662078274488101987286637785846767152852393784958091225035 | 2025-04-16T16:51:35 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 16.326027 | [
[
0.007447069976478815,
-0.16997766494750977,
-9.984002113342285
],
[
0.03391711041331291,
0.09191355109214783,
-0.6724344491958618
],
[
0.27428486943244934,
-0.2416871339082718,
-9.604959487915039
],
[
-0.025920450687408447,
-0.03936462849378586,
-0.65102... | [
[
237.0246124267578,
-0.03272600099444389,
-0.10994300246238708
],
[
-0.03272600099444389,
191.65174865722656,
0.6162400245666504
],
[
-0.10994300246238708,
0.6162409782409668,
137.59197998046875
]
] | true | null | null | null | null | null | 9.985452 | 5.260604 | null | CO_9860864393865387819753718 | 9860864393865387819753718888772133183576599925876562589380992404230909600174250053105160024897863895356576845321865187431294139275512973176426275843376386 | 212661658044169324338486091050782375220312590925882000784092451057033433461220841263520658012180349821978197668697812209687610383208340214470963317707164 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
12.363030433654785
]
] | [
[
0.001269000000320375,
0.006155000068247318,
12.189950942993164
],
[
0.01724199950695038,
9.553714752197266,
8.824437141418457
],
[
8.723352432250977,
4.793560981750488,
12.214780807495117
],
[
8.729387283325195,
4.79105806350708,
8.8314790725708
],
[... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_5_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4696186740828140485209681 | 4696186740828140485209681630957180439188904565422479902531642523877252497358842392983952912050831650170611793706868314059374442744095019291687330541319332 | 2025-04-16T19:57:36 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -12.689166 | [
[
0.18682357668876648,
-0.2902419865131378,
-0.05959250032901764
],
[
-0.3323575556278229,
-0.01338852010667324,
-0.30288034677505493
],
[
-0.40287449955940247,
0.21310515701770782,
0.43339666724205017
],
[
-0.012794929556548595,
0.19036096334457397,
0.343... | [
[
26.930070877075195,
0.2845950126647949,
0.542743980884552
],
[
0.2845950126647949,
26.918973922729492,
-0.05852799862623215
],
[
0.5427449941635132,
-0.05852799862623215,
26.025667190551758
]
] | true | null | null | null | null | null | 0.673484 | 0.387918 | null | CO_1288375217191123436546549 | 12883752171911234365465491464097344419283604581804754742735776466845727271581056967515400775037707363467780434544107577156419881375270678842443309257603271 | 7084355479892279792937200658490377847953050798244900950456619657123569042211696771162635493243591446902570253325277839932114834765428789618661950412554257 | [
[
7.644476890563965,
0,
0
],
[
0,
7.644476890563965,
0
],
[
0,
0,
7.644476890563965
]
] | [
[
7.05386209487915,
7.5848069190979,
3.1635289192199707
],
[
7.628584861755371,
3.764807939529419,
7.624654769897461
],
[
0.0023739999160170555,
3.2551190853118896,
3.232042074203491
],
[
3.9506969451904297,
7.123950004577637,
7.178345203399658
],
[
... | [
true,
true,
true
] | I15 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_vacancies_Vac_0_105_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4670288625168912549809379 | 467028862516891254980937992903062487030642563714514266024006834269841064429992991806620914104703155685318340982877000904297474056191031103462692399817172 | 2025-04-16T21:37:17 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 83.131203 | [
[
0.015366810373961926,
44.88572311401367,
-0.01333639957010746
],
[
0.002217039931565523,
44.90743637084961,
0.00466301990672946
],
[
-0.009372970089316368,
-42.902557373046875,
0.010297389701008797
],
[
-0.010584049858152866,
-42.92418670654297,
0.003144... | [
[
86.62418365478516,
0.05146599933505058,
-0.000048000001697801054
],
[
0.05146599933505058,
698.685791015625,
-0.0818990021944046
],
[
-0.000048000001697801054,
-0.0818990021944046,
86.62416076660156
]
] | true | null | null | null | null | null | 44.952018 | 43.899709 | null | CO_3038594314296805792619806 | 3038594314296805792619806270826785159770754626057198201283177941589864571768382800491527297577228891878634648900406758042750928394769061758461919117313764 | 5257472204913497563442858105096744780702564748094644487406793802852377185800562271229408159521240725698153440041143238754527958420799245229941446415697549 | [
[
8.289015769958496,
0,
0
],
[
0,
5.802310943603516,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
0.000029000000722589903,
0.12864099442958832,
8.288769721984863
],
[
0.0003819999983534217,
0.12823300063610077,
4.144497871398926
],
[
8.288594245910645,
4.019392967224121,
0.0002280000044265762
],
[
8.288922309875488,
4.019111156463623,
4.1446661949157... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_3_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8107/MD_1545835760503329540808107.json | null | {"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4674434449850000733278464 | 4674434449850000733278464546415092512727805082445105520288759486420220893995471348584540301984124695470592314559014887656091592317638225884128390283448342 | 2025-04-17T18:37:27 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 90.449692 | [
[
7.356328010559082,
0.022703569382429123,
-0.004643159918487072
],
[
7.3545002937316895,
-0.0258827805519104,
0.008853740058839321
],
[
7.342827320098877,
0.015254099853336811,
0.00981982983648777
],
[
7.351605415344238,
0.02095757983624935,
-0.0001924399... | [
[
958.6658935546875,
-0.004261999856680632,
0.004914000164717436
],
[
-0.004263000097125769,
15.295266151428223,
9.999999974752427e-7
],
[
0.004912999924272299,
9.999999974752427e-7,
0.3649190068244934
]
] | true | null | null | null | null | null | 7.356365 | 7.318225 | null | CO_1077668419553202968022822 | 10776684195532029680228226210811090523965849942469335451124671263457408062576113831061435975319593834924844341630192145071256878018545746194251197684080594 | 8787637108661015853678676775386197918184901262168519279557109313356937611723207665940748998650785870836648396175703292646711359176994491027215221820178320 | [
[
4.1766557693481445,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.42522600293159485,
0.00041700000292621553,
16.59247589111328
],
[
0.42550599575042725,
7.5168561935424805,
8.296407699584961
],
[
0.4250729978084564,
3.7592179775238037,
0.00028199999360367656
],
[
0.4249350130558014,
3.7590579986572266,
8.296513557434... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_1_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4673126782034782063573839 | 4673126782034782063573839479824439908208913528069003833424254100827360018678745562281389918601130081089782513430880342645026996644199828842339936500150490 | 2025-04-17T17:56:16 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.836147 | [
[
0.03321211040019989,
0.08516276627779007,
0.004109779838472605
],
[
-0.03543177992105484,
0.13644741475582123,
0.0014148199697956443
],
[
0.2098829597234726,
-0.20359216630458832,
-0.0019185299752280116
],
[
-0.1383797526359558,
-0.1412336677312851,
0.00... | [
[
4.014841079711914,
0.07013200223445892,
0.02150299958884716
],
[
0.07013200223445892,
-4.5904541015625,
-0.04433099925518036
],
[
0.021501999348402023,
-0.04433099925518036,
0.6943889856338501
]
] | true | null | null | null | null | null | 0.323011 | 0.220172 | null | CO_1082891199816767989000621 | 10828911998167679890006210920255435073540314284292665798420625147576047158002834240973464769875292408029414512193632158141460363236121550865670345858328138 | 4778735275872714913860606492870373662363992282458985208522047677626291052034196574339294341854254761641976587064942706879401185743331271979363152914111336 | [
[
5.966651916503906,
0,
0
],
[
0,
9.772468566894531,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.00037900000461377203,
0.025630999356508255,
16.572301864624023
],
[
0.034182000905275345,
9.753764152526855,
8.295101165771484
],
[
5.930058002471924,
3.8002259731292725,
0.019193999469280243
],
[
5.959463119506836,
3.7810440063476562,
8.31036281585693... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_2_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4673987784317078835284069 | 4673987784317078835284069836712933659809247713770478367845609814753900280047286745054368640939026544905877490016443562944250879152103021099698677649252448 | 2025-04-16T17:10:53 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -94.796188 | [
[
-0.2452133446931839,
-0.0041304598562419415,
-0.3784027099609375
],
[
-0.10566122829914093,
0.004793830215930939,
0.05481085926294327
],
[
-0.24930189549922943,
0.0036411399487406015,
-0.38419681787490845
],
[
-0.12170480191707611,
-0.00755266984924674,
... | [
[
10.291260719299316,
-0.030704999342560768,
-17.674779891967773
],
[
-0.030705999583005905,
-0.2909510135650635,
-0.014759999699890614
],
[
-17.67477798461914,
-0.01476099994033575,
24.566707611083984
]
] | true | null | null | null | null | null | 0.483096 | 0.206233 | null | CO_5962905131210316044808097 | 596290513121031604480809745814829284042142973123520537662884927098638892701099523861390744539332127234946496443048242177020473954289446697477890154554726 | 2507986509144044781398229192885618104553255176035559095352023757083819872870634618123055438316258728944884979264094494642092916011497449501043174145828330 | [
[
9.206664085388184,
0,
0
],
[
0,
18.28170394897461,
0
],
[
5.899487018585205,
0,
19.66495704650879
]
] | [
[
1.406798005104065,
0.01770400069653988,
1.3905600309371948
],
[
10.782112121582031,
18.270647048950195,
11.020326614379883
],
[
1.385983943939209,
9.17333698272705,
1.4019320011138916
],
[
10.766383171081543,
9.153034210205078,
11.027620315551758
],
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_10_15",
"I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_10_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4676922361081067350595722 | 4676922361081067350595722564766154006260383831002064097995235765562772332114295535885133075402923941618654007611260064952124739478374607070156658781605251 | 2025-04-16T21:31:28 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 367.57312 | [
[
83.46635437011719,
-1.8000000068241206e-7,
1.8999999440438842e-7
],
[
83.46635437011719,
5.99999978589949e-8,
-1.0000000116860974e-7
],
[
83.46635437011719,
1.500000053056283e-7,
2.399999914359796e-7
],
[
83.46635437011719,
-3.3000000598804036e-7,
-1.899... | [
[
2444.873046875,
-9.999999974752427e-7,
0
],
[
-0.0000019999999949504854,
426.557373046875,
0
],
[
0,
0,
-1.2492239475250244
]
] | true | null | null | null | null | null | 84.351135 | 83.908575 | null | CO_1010633391646825777805553 | 10106333916468257778055539704905993584387081958757933330496198099860916439866812149012845548727645048772079325739914065433236921540194079414982674672314185 | 3270518741661003076796775318038209180481033697198171021687790050441863505622622181597195713066003616863707452672779429065959380802972670955886692954974786 | [
[
6.1116437911987305,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0,
0,
0
],
[
0,
0,
8.83073616027832
],
[
0,
4.780652046203613,
0
],
[
0,
4.780652046203613,
8.83073616027832
],
[
4.365461826324463,
0,
0
],
[
4.365461826324463,
0,
8.83073616027832
],
[
4.365461826324463,
4.78... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_1_105_22",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_1_105_25",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_1_105_28",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_1_105_35"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4683536068485583565230843 | 4683536068485583565230843513204333499991054751493897675842942937321929253186692556129194211446586051282316746074979030928305138020682560593274043108476892 | 2025-04-16T17:26:50 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -46.026981 | [
[
0.2389119565486908,
0.1779719442129135,
0.022441299632191658
],
[
0.5240383148193359,
0.1766592413187027,
-0.08141855150461197
],
[
-0.1340247541666031,
0.07944416254758835,
-0.041571471840143204
],
[
-0.6099739670753479,
-0.11724065244197845,
-0.0233819... | [
[
5.8811187744140625,
-0.7606819868087769,
-0.054691001772880554
],
[
-0.7606819868087769,
1.8912889957427979,
-0.04221099987626076
],
[
-0.05468999966979027,
-0.042211998254060745,
0.4580959975719452
]
] | true | null | null | null | null | null | 0.659351 | 0.334449 | null | CO_6382847063490557234486605 | 6382847063490557234486605089374559433466943748619975516135175937533313645564183750880158573519927239764727144717739620560021652833592060467186467213809999 | 1286724447153446991000077993342968303660813944119407097320959526504147077777332095333968299912651391210143942581382295093387790970813471811899935970361469 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
22.95991325378418
]
] | [
[
0.07681500166654587,
0.05195099860429764,
22.894607543945312
],
[
0.2869029939174652,
0.0032500000670552254,
8.82031536102295
],
[
8.58665657043457,
4.916746139526367,
0.06641799956560135
],
[
8.53022575378418,
4.856586933135986,
8.882389068603516
],
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_4_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4682468153167580346358081 | 4682468153167580346358081019115463498008351885684285361177611319150952613838370156150678339815548844351140581703804350030110852616960134088941230852139546 | 2025-04-17T18:26:41 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -17.511398 | [
[
0.7271140813827515,
0.4516974985599518,
0.075115866959095
],
[
0.6244721412658691,
0.3409700393676758,
-0.04985814914107323
],
[
0.8506991267204285,
0.37000325322151184,
-0.07643111050128937
],
[
0.6972735524177551,
0.32731762528419495,
0.097016736865043... | [
[
9.560997009277344,
-4.115198135375977,
0.11817300319671631
],
[
-4.115198135375977,
3.392599105834961,
0.03495100140571594
],
[
0.11817300319671631,
0.03495199978351593,
13.428339004516602
]
] | true | null | null | null | null | null | 0.930824 | 0.565716 | null | CO_8610020656447082878482304 | 861002065644708287848230463279629462273507268670574560624813182937004555257051536734624397929806814447616681335633932669004561675988230196164783358387517 | 8121588351515454650036139043794030586646374148950065970289912228003544372780920808272910187139484428886834133029200282941525493628527636927477841385641884 | [
[
8.289015769958496,
2.4867050647735596,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
0.006624999921768904,
0.023639999330043793,
8.271810531616211
],
[
0.035307999700307846,
8.274523735046387,
4.143311977386475
],
[
8.263984680175781,
6.671011924743652,
0.016134999692440033
],
[
0.000590000010561198,
4.167708873748779,
4.156651020050049
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_6_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1021852424382883207608579 | 10218524243828832076085792644901042812482472442188526433171771222669031908160173283960011541939175252245303371424930426412645908188188028830104282001484082 | 2025-04-16T16:31:58 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -22.249718 | [
[
-0.004268160089850426,
0.016081420704722404,
-0.00784987024962902
],
[
-0.039640478789806366,
0.030682820826768875,
-0.0012857000110670924
],
[
0.361852765083313,
-0.010020850226283073,
-0.022555340081453323
],
[
-0.2113051861524582,
-0.02905065007507801,
... | [
[
9.333736419677734,
-0.1559550017118454,
0.07939799875020981
],
[
-0.1559550017118454,
-4.429430961608887,
0.009022999554872513
],
[
0.07939799875020981,
0.00902200024574995,
0.8802319765090942
]
] | true | null | null | null | null | null | 0.509831 | 0.263352 | null | CO_9763908608747322096182781 | 976390860874732209618278126325212155087041294424544074959954095843318530699093223983476120175545253455238382881436631070699414879512425293532959976042913 | 11084791178658137641361820086582761758172798955234436976762269178065271187926860889482360633397746691986099783376102957738633583125248695992416194576365292 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
21.570541381835938
]
] | [
[
0.00029200001154094934,
0.0490339994430542,
21.528705596923828
],
[
0.06869199872016907,
7.476853847503662,
8.293810844421387
],
[
5.89674186706543,
3.8460850715637207,
0.037693001329898834
],
[
5.950098991394043,
3.8067240715026855,
8.324614524841309
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_4_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1021891987162969403975856 | 10218919871629694039758564599805504307267336819719141565482611859893313328791315190795534676528867593731884476011805871484714127402540044504497897088237936 | 2025-04-16T16:08:27 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -9.567524 | [
[
-2.7350308895111084,
-0.6585760116577148,
-0.1320253610610962
],
[
-1.3176089525222778,
-1.0253187417984009,
-0.07221834361553192
],
[
-1.8199031352996826,
0.5062373280525208,
0.19501850008964539
],
[
-1.2875988483428955,
1.6005154848098755,
1.2699419260... | [
[
40.85075378417969,
-0.682669997215271,
-6.077005863189697
],
[
-0.6826689839363098,
48.13453674316406,
1.300341010093689
],
[
-6.077005863189697,
1.3003419637680054,
54.40507888793945
]
] | true | null | null | null | null | null | 4.198115 | 2.027991 | null | CO_6512050924885648555706733 | 6512050924885648555706733280412632612648873106441937820247209980484648291161293822548484277405009280612765452827275041555103440086563841047063555199499286 | 1098204446118755328672960998971070633760651069843541945556523891498207087001514987887085642263684399044118082793219418286197440754327731748174613589779038 | [
[
10.775720596313477,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
10.46677017211914,
0.8106759786605835,
1.1992050409317017
],
[
1.0787140130996704,
0.22101999819278717,
5.5412821769714355
],
[
0.5883399844169617,
5.160037040710449,
0.8074949979782104
],
[
0.5278170108795166,
3.5734939575195312,
3.161007881164551
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_4_mp-684663_elastic_B222_dist03_0_105_12",
"I_iter_all_I_iter1_420_4_mp-684663_elastic_B222_dist03_0_105_27",
"I_iter_all_I_iter1_420_4_mp-684663_elastic_B222_dist03_0_105_28",
"I_iter_all_I_iter1_420_4_mp-684663_elastic_B222_dist03_0_105_32"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1062199266169252879388864 | 10621992661692528793888645173184710494774673802297678297276030663612148916718942447903416262626054133546977087482043568576041206452221468109495856096910213 | 2025-04-16T18:29:13 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -22.342125 | [
[
-0.0020878200884908438,
0.006759149953722954,
0.0110954400151968
],
[
-0.005774450022727251,
0.006122259888797998,
-0.0005954899825155735
],
[
0.10759793221950531,
-0.0033112599048763514,
-0.000008910000360629056
],
[
-0.05960175022482872,
-0.006698119919747... | [
[
9.430956840515137,
-0.010990000329911709,
0.024318000301718712
],
[
-0.010989000089466572,
-5.4402241706848145,
0.003717999905347824
],
[
0.024318000301718712,
0.0037169998977333307,
1.3677959442138672
]
] | true | null | null | null | null | null | 0.157611 | 0.076508 | null | CO_1314787220802187693265237 | 13147872208021876932652379513455833848552448278066754602078194419768115051349699340428428966547525565273643252617950431533787717063431147677633542768548680 | 323656803861357166334864307911667719741820435414669014045932908072107793193889203335883694815869830713378801524424761046217427409910195079308858979417730 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
4.977817058563232,
0,
16.592723846435547
]
] | [
[
4.977953910827637,
0.012329000048339367,
16.582416534423828
],
[
5.984048843383789,
7.507009983062744,
8.295716285705566
],
[
5.948072910308838,
3.7807059288024902,
0.009782999753952026
],
[
5.963040828704834,
3.7708499431610107,
8.30346965789795
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_10_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1021769503457004838830341 | 10217695034570048388303413050795571168883790473266111741000223073834519974822856046954530009071268401279321436610189641082630296416348239917618539609444788 | 2025-04-16T17:54:49 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -42.432835 | [
[
0.012810160405933857,
0.23046694695949554,
0.001439620042219758
],
[
0.026737479493021965,
0.2866227328777313,
-0.004569599870592356
],
[
0.0048703900538384914,
-0.5408301949501038,
-0.01101056020706892
],
[
-0.04601775109767914,
-0.5310779213905334,
-0.... | [
[
-20.654760360717773,
-0.12830199301242828,
-0.00035700001171790063
],
[
-0.12830199301242828,
-25.245656967163086,
-0.040901001542806625
],
[
-0.00035799999022856355,
-0.04090199992060661,
0.5566700100898743
]
] | true | null | null | null | null | null | 0.601816 | 0.388428 | null | CO_8641198193644311424811521 | 8641198193644311424811521678445968335072796803509803614478590482742149589438142079895943627615018157133693051203964686933994905479588377471579944566091115 | 8703236110536851498740172040656482198772903410990868977998935981322873955540527095889367455031315249431193874833882913477871019170981626810421372466715485 | [
[
8.73091983795166,
0,
0
],
[
0,
12.429695129394531,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0.0015589999966323376,
0.009556000120937824,
17.654674530029297
],
[
0.014112000353634357,
12.42286205291748,
8.831005096435547
],
[
8.718622207641602,
4.795884132385254,
0.007813000120222569
],
[
8.729873657226562,
4.788736820220947,
8.836627960205078
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_2_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1062219875768635578023722 | 10622198757686355780237228242201682748816851960467233366558253256851775085593384481024508473821548448867313532048107355372055843713824912624200306848202742 | 2025-04-17T18:37:27 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -43.032959 | [
[
0.05487162992358208,
0.15798510611057281,
0.01822252944111824
],
[
0.17382127046585083,
0.4443417191505432,
0.508910596370697
],
[
-0.07287956029176712,
0.45837879180908203,
-0.14134204387664795
],
[
0.40814104676246643,
-0.3104480803012848,
-0.386385858... | [
[
15.422018051147461,
-7.900282859802246,
-0.7748810052871704
],
[
-7.900282859802246,
32.89347457885742,
0.9552479982376099
],
[
-0.7748810052871704,
0.955249011516571,
4.317886829376221
]
] | true | null | null | null | null | null | 1.900403 | 0.767144 | null | CO_4567494890792662962576389 | 4567494890792662962576389375875901852395651721416065743658847700386552679303193973452702681382491747948735940282241353716494727257385168790862269457222835 | 8225530667602073041156900500655319932903018682317699695340451098851906906517496668443388427105469099768568861677976472393118563490729236478483996876236434 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
22.95991325378418
]
] | [
[
1.352550983428955,
9.002262115478516,
21.63834571838379
],
[
6.144077777862549,
8.285080909729004,
9.821812629699707
],
[
2.976854085922241,
3.367279052734375,
0.19280299544334412
],
[
4.859767913818359,
3.5503170490264893,
7.643019199371338
],
[
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_4_420_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1064036975441332311346359 | 10640369754413323113463595737546785763706963049715718865555187359289643278251889753667844513264566598705373227130294360093888392502840614831235981015017109 | 2025-04-16T20:26:39 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -27.782707 | [
[
-0.11543797701597214,
0.30245473980903625,
0.37058225274086
],
[
-0.14991219341754913,
0.03644319996237755,
-0.485709011554718
],
[
-0.11614184081554413,
0.21915748715400696,
-0.08465156704187393
],
[
-0.0015235099708661437,
-0.22472988069057465,
0.04817... | [
[
56.29641342163086,
0.6476100087165833,
-0.5448189973831177
],
[
0.6476100087165833,
54.70446014404297,
0.9906020164489746
],
[
-0.5448200106620789,
0.9905999898910522,
57.422325134277344
]
] | true | null | null | null | null | null | 1.552724 | 0.51957 | null | CO_3811648528951965024032692 | 381164852895196502403269298562935728142436219236820525877578356375185755940275990691647001496158687662237669980825242691658265265968454253932623462901809 | 11829120600281786336899815546737116134596852142127110490612356864880547031044454353922267665771088951753244672084322659227833015047520443959781725630328555 | [
[
6.1116437911987305,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
1.2167630195617676,
8.278322219848633,
16.130374908447266
],
[
1.1570030450820923,
0.32579898834228516,
8.656664848327637
],
[
1.1686700582504272,
3.645050048828125,
16.98113441467285
],
[
1.2868499755859375,
4.501441955566406,
7.131811141967773
],
[... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_1_105_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1063524641848710892906176 | 10635246418487108929061767278030727530504924880628100628572105316795927872093269188843556278675330516886782421564283602746898642736407783038065557945331444 | 2025-04-16T21:37:22 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.811983 | [
[
-0.028543680906295776,
-0.043741319328546524,
-0.02539879083633423
],
[
-0.5049614906311035,
-0.25466424226760864,
0.0045929597690701485
],
[
0.15361259877681732,
-0.06885741651058197,
0.02581902965903282
],
[
0.3994710147380829,
0.1584564596414566,
0.01... | [
[
-1.0338079929351807,
-0.4196929931640625,
-0.3001460134983063
],
[
-0.4196929931640625,
3.6999380588531494,
-0.23097799718379974
],
[
-0.3001460134983063,
-0.23097799718379974,
3.8328630924224854
]
] | true | null | null | null | null | null | 0.565563 | 0.288742 | null | CO_1087712432719882082978888 | 10877124327198820829788886044908984753959777692725359604610464260326332559058129064142163062038763387752943368809562096642149990489639963014560441254505386 | 1057217958837831641190981688518172981123671090084609234130553410516566620348355872818555537494329376816504914388767113857147564595368039933016782373854138 | [
[
5.966651916503906,
0,
0
],
[
0,
7.848275184631348,
0
],
[
0,
3.0803909301757812,
15.89294719696045
]
] | [
[
4.963275909423828,
7.809780120849609,
1.2285840511322021
],
[
5.641332149505615,
8.838932037353516,
8.275299072265625
],
[
4.653295993804932,
3.969849109649658,
0.4508180022239685
],
[
5.123743057250977,
4.4530510902404785,
8.838274955749512
],
[
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_4",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_21",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_28",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_9_420_29"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1062537586609162616838178 | 10625375866091626168381782725181265696721003443386950618941314397984650522052823256261082030090806122293770631680253254519452180866394920295716958501271201 | 2025-04-16T19:05:49 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -46.121464 | [
[
0.2451249063014984,
0.1906561255455017,
0.021129729226231575
],
[
0.5025935173034668,
0.1521085947751999,
-0.08072005957365036
],
[
-0.1334458589553833,
0.05784650146961212,
-0.041891589760780334
],
[
-0.5870370864868164,
-0.10254406183958054,
-0.0224143... | [
[
6.178431987762451,
-0.7808939814567566,
-0.06375599652528763
],
[
-0.7808930277824402,
2.2206790447235107,
-0.04392499849200249
],
[
-0.06375700235366821,
-0.04392600059509277,
0.45993098616600037
]
] | true | null | null | null | null | null | 0.648058 | 0.330029 | null | CO_8981250952738917409922479 | 8981250952738917409922479821614239122003814125402820244954235092356461853099415700477542115388526036337213632184132697459559423389383261371077099585556163 | 6712940631524223733310123585563158866404893862223934088883690187773412229027876654240702906009851955244915231437408722472438789549398368611677690294485051 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
22.95991325378418
]
] | [
[
0.08239100128412247,
0.05368499830365181,
22.89385986328125
],
[
0.3018519878387451,
0.007466999813914299,
8.818879127502441
],
[
8.58197021484375,
4.919503211975098,
0.06674599647521973
],
[
8.514416694641113,
4.855783939361572,
8.882801055908203
],
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_4_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1062560529154137695515540 | 10625605291541376955155409555464640922214077238799993850561178825743655527016830537312795021820866167477259994815420629254149895481793645999883781339021464 | 2025-04-16T16:07:22 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -45.773167 | [
[
0.29753413796424866,
0.17813937366008759,
0.04547730088233948
],
[
0.5796306729316711,
0.19762380421161652,
-0.08429835736751556
],
[
-0.1730562150478363,
0.07321193814277649,
-0.009031900204718113
],
[
-0.6775950789451599,
-0.1223037987947464,
-0.023255... | [
[
4.0189127922058105,
-0.36629098653793335,
0.2990550100803375
],
[
-0.36629199981689453,
3.012830972671509,
-0.026446999981999397
],
[
0.2990559935569763,
-0.026446999981999397,
1.2853859663009644
]
] | true | null | null | null | null | null | 0.758239 | 0.397173 | null | CO_1243358726327136418465383 | 12433587263271364184653832346344524934832100345364122373654941175025217941727974835538083421707608915678641625786714022759971819956519624746188581527660441 | 11019528361512131358098223021774277835834588612369956433014255425971961975879876110180275414355159094723795036265325472982644802758934306684282932075932275 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
-5.2984418869018555,
0,
17.66147232055664
]
] | [
[
-5.219264030456543,
0.05135999992489815,
17.611068725585938
],
[
0.2762010097503662,
0.000155999994603917,
8.821064949035645
],
[
8.594602584838867,
4.915111064910889,
0.08001799881458282
],
[
-0.1895730048418045,
4.857048988342285,
8.881826400756836
]... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_11_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1062542322432364243360185 | 10625423224323642433601854028116044199918248326221786387645749547324284962012117769614980777228538179566936864820613121887535890273819965772792921909143179 | 2025-04-16T17:54:52 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -22.500214 | [
[
0.016196290031075478,
0.02563527040183544,
0.041466690599918365
],
[
-0.028781870380043983,
0.09459604322910309,
-0.0005877999938093126
],
[
0.10727842897176743,
-0.04760921001434326,
0.01220376044511795
],
[
-0.05213716998696327,
-0.09391255676746368,
-... | [
[
0.0799110010266304,
-0.009472000412642956,
0.07764899730682373
],
[
-0.009472000412642956,
0.025967000052332878,
-0.0031210000161081553
],
[
0.07764899730682373,
-0.003120000008493662,
1.1450949907302856
]
] | true | null | null | null | null | null | 0.225867 | 0.121189 | null | CO_1154873006476103656801990 | 11548730064761036568019900458560018096209668317756710461612600105975603227200419980663359413040852080546447789150325086612728898483317542016177450908237492 | 4466588149727846864611474178458641931005156831037250718196444794248688285258988836240108884706631962765344666405396224004737004082850051768404683149103835 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
0
],
[
5.117770195007324,
0,
17.059232711791992
]
] | [
[
5.1179962158203125,
0.012787999585270882,
17.048864364624023
],
[
6.487705230712891,
6.459506988525391,
8.528952598571777
],
[
6.450654029846191,
3.257544994354248,
0.0103150000795722
],
[
6.466123104095459,
3.2472290992736816,
8.536943435668945
],
[... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_10_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4568/MD_2586628337417982394334568.json | null | {"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1063186922115153602031660 | 10631869221151536020316608114794604168178946168807655432719260477721354140080352247529719359583353454196491553209522271018062453426258964129675268216689351 | 2025-04-16T16:09:56 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -39.171669 | [
[
0.623356282711029,
0.4632680118083954,
-0.1272156983613968
],
[
-0.2655250132083893,
0.8807345628738403,
-0.3157897889614105
],
[
0.09817671030759811,
0.09468497335910797,
0.5002190470695496
],
[
0.43394824862480164,
-0.02640325017273426,
0.5717096924781... | [
[
16.644437789916992,
6.592814922332764,
-2.3041419982910156
],
[
6.592813968658447,
46.45342254638672,
-2.566762924194336
],
[
-2.304142951965332,
-2.5667619705200195,
42.81142044067383
]
] | true | null | null | null | null | null | 1.518198 | 0.742933 | null | CO_1605598455778517385010491 | 1605598455778517385010491347153845017427441494779639018793571390701577546743299403109596251040420134189999766198536713269519149448233559430469975938888127 | 11438058152127846703812414741676507937762051463812676617973886287610756410785086189363935947160421266440612867004013193409632176645003270353236955557390695 | [
[
11.35019588470459,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0.987758994102478,
0.18280400335788727,
0.6233929991722107
],
[
9.5692138671875,
7.625053882598877,
8.632468223571777
],
[
0.9844980239868164,
4.930870056152344,
15.356632232666016
],
[
10.862648010253906,
5.1833930015563965,
7.419885158538818
],
[
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_0_420_0",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_0_420_4",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_0_420_15",
"I_iter_all_I_iter1_420_2_mp-1180981_elastic_B222_dist03_0_420_24"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1063341455202922717221617 | 10633414552029227172216170598103332146303668693068567165827408787796286560240208100724837802901330476420607914144370264789836780406627740115632094101817806 | 2025-04-16T18:13:40 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.656584 | [
[
0.2499261200428009,
0.012585530057549477,
0.012591189704835415
],
[
0.28233930468559265,
0.1045062392950058,
-0.0017004599794745445
],
[
0.24928036332130432,
0.04780694097280502,
-0.01951459050178528
],
[
0.08196832984685898,
-0.009330480359494686,
-0.00... | [
[
-20.99422264099121,
1.012652039527893,
0.0051020001992583275
],
[
1.012652039527893,
3.460597038269043,
0.003229999914765358
],
[
0.0051020001992583275,
0.003229999914765358,
1.9286810159683228
]
] | true | null | null | null | null | null | 0.301065 | 0.230615 | null | CO_2657951408138332646803588 | 2657951408138332646803588070308625508192133250661551041915518366586187777949081874149556589287840970422540605392692688842342053689667117046790775207067810 | 103584777820048299845846671170569847942448087216126098386876227267025472060803075838424113724630676714147127477314207546282360954227589304443995011344634 | [
[
5.966651916503906,
-1.7899960279464722,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.010642999783158302,
0.026492999866604805,
16.572111129760742
],
[
0.04569699987769127,
7.499757766723633,
8.295063972473145
],
[
5.9390997886657715,
2.015183925628662,
0.019269999116659164
],
[
0.0014299999456852674,
3.7846920490264893,
8.3105010986328... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_7_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1022078788499698370442976 | 1022078788499698370442976135834429398173640970222649593873713893679914448299018037307245705243520648175076562606389701673801634236427821133143558899029720 | 2025-04-16T21:37:17 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 142.136444 | [
[
0.03985469043254852,
74.35093688964844,
-0.04583210125565529
],
[
0.03789525106549263,
74.43724822998047,
-0.012106969952583313
],
[
-0.020943500101566315,
-74.30934143066406,
0.0455663688480854
],
[
-0.050930920988321304,
-74.39591979980469,
0.012706659... | [
[
99.71245574951172,
0.17514300346374512,
-0.00010199999815085903
],
[
0.17514300346374512,
1076.70751953125,
-0.29592299461364746
],
[
-0.00010199999815085903,
-0.29592499136924744,
-0.9852929711341858
]
] | true | null | null | null | null | null | 74.609402 | 74.351359 | null | CO_1235160582381014294364967 | 12351605823810142943649674030406661847518571488830259626011997799042756547817972628915196420954391269900752940411027343901851856144503171371791903211070593 | 7900350802134480641396944513649846995599175472113045122062778740804719844246755841073792121628578450524349452038170982986515226133039294699443370123538269 | [
[
5.966651916503906,
0,
0
],
[
0,
5.262098789215088,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.00004400000034365803,
0.14198100566864014,
16.59221839904785
],
[
0.0008140000281855464,
0.14110499620437622,
8.296320915222168
],
[
5.965779781341553,
3.61826491355896,
0.0004780000017490238
],
[
5.966455936431885,
3.6176910400390625,
8.29669284820556... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_3_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4695182430721533885116196 | 4695182430721533885116196005508847218083204937164048948625489285451912342245967047487485897490580184258284649014002560754482966789468822107892883525815661 | 2025-04-16T15:45:59 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -30.39814 | [
[
0.02189807966351509,
0.3578926920890808,
-0.04334694892168045
],
[
0.18206894397735596,
-0.12673836946487427,
0.052366938441991806
],
[
-0.07236719131469727,
0.10230489820241928,
0.17692045867443085
],
[
-0.18785594403743744,
0.02252296917140484,
0.19712... | [
[
56.72040557861328,
-0.19176700711250305,
0.25112301111221313
],
[
-0.19176800549030304,
48.502098083496094,
-1.0016789436340332
],
[
0.25112199783325195,
-1.0016789436340332,
54.17447280883789
]
] | true | null | null | null | null | null | 1.472654 | 0.593852 | null | CO_1141389458720171590618973 | 11413894587201715906189734301867927586433541423960301261509503754810741312019306503933107106852663612331133678480505495085437797546854170234543625003551523 | 7781900918391306395850210317063139499013054671907661616638126910131794657636042998880406754707257613697985119076419535199653242258304936595638860607308759 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
12.363030433654785
]
] | [
[
0.08452100306749344,
9.526400566101074,
11.019493103027344
],
[
8.674278259277344,
9.530466079711914,
7.768730163574219
],
[
8.695220947265625,
4.852445125579834,
11.413298606872559
],
[
0.07606799900531769,
4.738513946533203,
8.227860450744629
],
[
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_5_105_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4690347563527388787209945 | 4690347563527388787209945270771016580016322410185759307404344799166409370154941265767624630333337978586025157851760190792454094294672344839539858140551627 | 2025-04-16T21:09:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 29.001566 | [
[
0.034609269350767136,
18.485031127929688,
-0.02509544976055622
],
[
-0.010595610365271568,
18.497278213500977,
0.01648343913257122
],
[
-0.009731540456414223,
-16.06131362915039,
0.012309540063142776
],
[
-0.015224549919366837,
-16.07208251953125,
0.0029... | [
[
90.53649139404297,
0.0797630026936531,
-0.0004689999914262444
],
[
0.0797630026936531,
328.8851013183594,
-0.12607300281524658
],
[
-0.00046999999904073775,
-0.12607300281524658,
90.53640747070312
]
] | true | null | null | null | null | null | 18.522419 | 17.278334 | null | CO_6175945330931053854990074 | 6175945330931053854990074126301329690722362589228551422687192643220790571377660069762846630025500353007917141093641712218088649621407451714362697913728662 | 11221325877625325876638910705726264589135212230102657751857145959302777755883207534520450272689384159718198591840636452564228199791034678836211406716470695 | [
[
8.289015769958496,
0,
0
],
[
0,
5.802310943603516,
0
],
[
0,
0,
8.289015769958496
]
] | [
[
0.00029600001289509237,
0.2528800070285797,
8.287915229797363
],
[
0.0014590000500902534,
0.2514539957046509,
4.144554138183594
],
[
8.287294387817383,
3.9061989784240723,
0.000981000019237399
],
[
8.288546562194824,
3.9049510955810547,
4.145149230957031... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_3_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4690487430222640072117096 | 4690487430222640072117096287962962437086628143979623445463017253267340494817459372597914006642109252895553845315408991050903929678806094491288190103449027 | 2025-04-16T15:43:48 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -22.348017 | [
[
-0.0009539499878883362,
0.0034952000714838505,
0.007666789926588535
],
[
-0.00258113001473248,
0.002887960057705641,
-0.0004299999854993075
],
[
0.05665488913655281,
-0.0016441399930045009,
0.0020562501158565283
],
[
-0.031110189855098724,
-0.003209939925000... | [
[
9.42754077911377,
-0.0026179999113082886,
0.018129000440239906
],
[
-0.0026179999113082886,
-5.518525123596191,
0.0018769999733194709
],
[
0.01812800019979477,
0.0018759999657049775,
1.3667739629745483
]
] | true | null | null | null | null | null | 0.083347 | 0.040199 | null | CO_2117280533162012578500336 | 2117280533162012578500336926113367626632878483945788535424121231629120267062328955319961068283389028399722327996377481683935201294567721510440832302559125 | 3799416970884550793673592427093139837349951690751451257310785317107576176901274294071258318272417554254132337341587240575138568185602518642194960436576409 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
4.977817058563232,
0,
16.592723846435547
]
] | [
[
4.977889060974121,
0.0062790000811219215,
16.587448120117188
],
[
5.97553014755249,
7.5120368003845215,
8.29603385925293
],
[
5.957039833068848,
3.769897937774658,
0.004982999991625547
],
[
5.96488618850708,
3.7648749351501465,
8.299985885620117
],
[... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_10_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3741/MD_8767670081285134087753741.json | null | {"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4690071383660558170236277 | 4690071383660558170236277016225863033066258107629578351817677085012902520626823924637232840262009743586961736761287634940286149705623029292149162942965876 | 2025-04-16T18:08:14 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 8.832879 | [
[
-0.024611109867691994,
-0.10862451046705246,
-6.255934238433838
],
[
-0.0029827801045030355,
0.005846770014613867,
-0.7988280653953552
],
[
0.06916513293981552,
-0.03116793930530548,
-6.151534557342529
],
[
-0.014673950150609016,
-0.008104800246655941,
-... | [
[
119.87922668457031,
-0.00044800000614486635,
-0.015619000419974327
],
[
-0.00044800000614486635,
148.88186645507812,
0.14148500561714172
],
[
-0.015619000419974327,
0.14148400723934174,
44.990535736083984
]
] | true | null | null | null | null | null | 6.261647 | 3.502267 | null | CO_6725201259868182829829249 | 6725201259868182829829249709683047804942100346857309482483511762442943676255553870437429080200960846079130800135405808755455517706400029526881209173710310 | 2105465829534547387367332591172976751943866373742520351015673420418250040925901421256558402170080653939484686002872952508837351179044111020819988747374108 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
11.614907264709473
]
] | [
[
0.00001700000029813964,
0.001500000013038516,
11.61175537109375
],
[
0.0021230001002550125,
7.516028881072998,
8.296043395996094
],
[
5.964343070983887,
3.7613329887390137,
11.614208221435547
],
[
5.966235160827637,
3.7601330280303955,
8.29698657989502
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_5_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3741/MD_8767670081285134087753741.json | null | {"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4698086482892878462743136 | 4698086482892878462743136479433467165238425449912141067339503380505462284377736175974684042183833856778126620281797687873098629103636737070810071951903294 | 2025-04-16T16:31:50 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -10.214307 | [
[
-0.06961528211832047,
-0.054269351065158844,
-0.08930850774049759
],
[
0.20136605203151703,
0.11217659711837769,
-0.01835571974515915
],
[
-0.12857802212238312,
-0.05420280992984772,
0.11046075820922852
],
[
-0.07116398215293884,
-0.015221229754388332,
0... | [
[
0.13691799342632294,
-0.017994999885559082,
0.10192900151014328
],
[
-0.01799600012600422,
-0.08208700269460678,
0.009476999752223492
],
[
0.10192900151014328,
0.009476999752223492,
-0.31680700182914734
]
] | true | null | null | null | null | null | 0.231233 | 0.118031 | null | CO_7397093970068020904821290 | 7397093970068020904821290562366512011784545517470847766372301100120907584045274614879990839097152880053335234742761795778981555201313632265596025608330333 | 470160914353357154739817021187838994249898262264403272036068818363116134887180866331702876793939113175864997066387118462605797787616422399357377696214019 | [
[
4.603332042694092,
0,
0
],
[
0,
9.140851974487305,
0
],
[
0,
0,
9.832478523254395
]
] | [
[
2.9008851051330566,
0.068851999938488,
8.404260635375977
],
[
0.9600840210914612,
0.004730000160634518,
6.221259117126465
],
[
3.82063889503479,
0.09751000255346298,
3.9673850536346436
],
[
3.89882493019104,
4.62968111038208,
1.2637310028076172
],
[
... | [
true,
true,
true
] | I7 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53
] | 7 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_vacancies_Vac_0_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4703363846652688162530056 | 4703363846652688162530056571028775518136120713438957145691686092625906276624561386490057675225631886031844115180441883080389498805427217112610397040992569 | 2025-04-16T20:46:51 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -10.887279 | [
[
0.0031831900123506784,
0.0698007270693779,
-0.4525516629219055
],
[
-0.004668950103223324,
0.0077794198878109455,
-1.7268157005310059
],
[
0.03992287814617157,
-0.032351940870285034,
-0.5665537714958191
],
[
-0.016884729266166687,
-0.02464527077972889,
-... | [
[
38.29936218261719,
0.006144999992102385,
-0.013470999896526337
],
[
0.006144999992102385,
38.33034133911133,
-0.009239999577403069
],
[
-0.013470999896526337,
-0.009239999577403069,
56.981842041015625
]
] | true | null | null | null | null | null | 1.728384 | 1.115113 | null | CO_5016350809357091453797072 | 5016350809357091453797072616073007858674317992802780612377261833633020637279314805180837506977055265560678425393784459648024525323304007155920531828565026 | 3030371776248636365025565258881437424976191311100863371066590989695652032858004566733076391804985342303859401586641458375179651207733911179492632010995359 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
0
],
[
0,
0,
11.941461563110352
]
] | [
[
6.465469837188721,
0.005111000034958124,
11.28927230834961
],
[
0.016851000487804413,
6.467292785644531,
8.356250762939453
],
[
6.462991237640381,
3.2527871131896973,
11.326400756835938
],
[
6.4588470458984375,
3.2366840839385986,
8.370285034179688
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_3_mp-601148_elastic_B222_dist03_5_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3423/MD_7545268942500756083383423.json | null | {"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4703269365230829813593169 | 4703269365230829813593169254062046113135310331740579922547705726640528298061900387611445206056018829699799387555556525209794879678448233683786069311547091 | 2025-04-16T15:41:55 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -42.486408 | [
[
0.02662068046629429,
0.2213519960641861,
0.17744028568267822
],
[
0.1787843257188797,
0.6792011260986328,
-0.05900567024946213
],
[
0.026902329176664352,
-0.5165941119194031,
0.11291120946407318
],
[
-0.1675083041191101,
-0.487496018409729,
0.12089926749... | [
[
5.505658149719238,
-0.25363001227378845,
0.14207099378108978
],
[
-0.25362899899482727,
24.423870086669922,
-7.771201133728027
],
[
0.14207099378108978,
-7.77119779586792,
3.018383026123047
]
] | true | null | null | null | null | null | 0.907316 | 0.47664 | null | CO_1201887402141371338903533 | 12018874021413713389035332145690071437286503601246289289664395641787374289230610634297082805152275116314164352043687225080245186554200467755446183672446772 | 12462100101529192590535095351509827205738393071271927899838784348967674913007072906257524184896801355943262016435062836720402496066088122422723831005013202 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
2.8683910369873047
],
[
0,
0,
17.66147232055664
]
] | [
[
0.008108999580144882,
0.05865800008177757,
17.63100814819336
],
[
0.07272599637508392,
9.54381275177002,
11.700896263122559
],
[
8.669656753540039,
4.841903209686279,
17.705814361572266
],
[
8.723849296569824,
4.8065080642700195,
8.865523338317871
],
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_8_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4703492889071682605578695 | 4703492889071682605578695637514181852124924632113478734617871166270800628393829353374768369406882560429551820635868095577445529990120125513374203677520923 | 2025-04-16T17:18:49 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -29.669451 | [
[
2.2486133575439453,
0.0037694100756198168,
-0.10533326119184494
],
[
2.2460007667541504,
-0.0025991899892687798,
-0.10465782135725021
],
[
2.2498841285705566,
0.0024870899505913258,
-0.10798878222703934
],
[
2.249091863632202,
0.0011905999854207039,
-0.1... | [
[
334.8741455078125,
-0.0064489999786019325,
-0.008225000463426113
],
[
-0.0064489999786019325,
1.3948559761047363,
-0.005133999977260828
],
[
-0.008225000463426113,
-0.005133000202476978,
587.2224731445312
]
] | true | null | null | null | null | null | 2.339127 | 1.572032 | null | CO_1229325609987666412139163 | 12293256099876664121391634614594209690332254401161112192404002641981652513939469846711973968544860304052699383006877390516782171636571782008405895665951877 | 7515320323476549036714565468128509810607536522060526627047376678435581272520101043844128319468531324662143968823657262211137674096629131615941684234445557 | [
[
6.44466495513916,
0,
0
],
[
0,
18.28170394897461,
0
],
[
0,
0,
19.66495704650879
]
] | [
[
2.176697015762329,
0.0008880000095814466,
1.1520969867706299
],
[
2.176922082901001,
18.280969619750977,
10.984789848327637
],
[
2.1763689517974854,
9.142068862915039,
1.1524930000305176
],
[
2.1760780811309814,
9.141599655151367,
10.985048294067383
],... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_1_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4711751955822495392575420 | 4711751955822495392575420160617150487515463732876135793569317957562943170058037325136415688793587629736218182295250962631789091685509924601810125693527603 | 2025-04-16T20:58:52 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -12.702348 | [
[
0.1823088526725769,
-0.3001578152179718,
-0.05448770895600319
],
[
-0.33537736535072327,
-0.020709490403532982,
-0.3054029941558838
],
[
-0.3830282390117645,
0.1844245344400406,
0.4261900782585144
],
[
-0.01144751999527216,
0.18309472501277924,
0.3389335... | [
[
26.912771224975586,
0.3028689920902252,
0.5443660020828247
],
[
0.3028689920902252,
26.864709854125977,
-0.037365999072790146
],
[
0.5443660020828247,
-0.037365999072790146,
25.989328384399414
]
] | true | null | null | null | null | null | 0.682295 | 0.381667 | null | CO_5901631070840808630825874 | 5901631070840808630825874033969331119210324667103877487703677132057714424701917222634657165352527478031226799255153126099607342682851311789012331395862677 | 6242858442049494196098168718720481100035645769369084776646163660611027033660716526170370088810111171573813508165678449008420325540825478169084408633518344 | [
[
7.644476890563965,
0,
0
],
[
0,
7.644476890563965,
0
],
[
0,
0,
7.644476890563965
]
] | [
[
7.05428409576416,
7.587469100952148,
3.160984992980957
],
[
7.631679058074951,
3.7626700401306152,
7.623801231384277
],
[
7.640511989593506,
3.261909008026123,
3.2361810207366943
],
[
3.9495649337768555,
7.1281328201293945,
7.181520938873291
],
[
... | [
true,
true,
true
] | I15 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_vacancies_Vac_0_105_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4715206204263739622347053 | 4715206204263739622347053655220063868040085120146761419255265182804796039193167211644359717732646315113692719916450480612420737084719668474768822181591977 | 2025-04-16T18:47:34 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -86.162453 | [
[
0.2729148864746094,
0.008625869639217854,
0.5365925431251526
],
[
-0.13025496900081635,
0.0055372100323438644,
-0.01447501964867115
],
[
0.22335946559906006,
-0.004647369962185621,
0.4872397184371948
],
[
-0.08419252187013626,
-0.007462089881300926,
-0.0... | [
[
-12.956865310668945,
0.0002789999998640269,
2.616131067276001
],
[
0.0002730000123847276,
-0.6779320240020752,
0.0178810004144907
],
[
2.6161301136016846,
0.017880000174045563,
-22.267518997192383
]
] | true | null | null | null | null | null | 0.816833 | 0.35787 | null | CO_1228111635526580060889042 | 12281116355265800608890429377854829331111952461002784372659647202642654562627518382225671742204609285288396813981261707764627023600045038053985643839910536 | 7692032545108279448259372163937243094737429747007476996078360709562819014739926988060320764901528055652459629885509007791586987927054161537533051875701088 | [
[
9.206664085388184,
0,
0
],
[
0,
18.28170394897461,
0
],
[
0,
0,
25.56444549560547
]
] | [
[
1.5773659944534302,
0.01693600043654442,
1.1998330354690552
],
[
1.5947469472885132,
18.26750373840332,
11.034626007080078
],
[
1.5507839918136597,
9.171158790588379,
1.2272570133209229
],
[
1.5663540363311768,
9.157585144042969,
11.045010566711426
],
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_4_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1447/MD_4296587622033974276681447.json | null | {"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4723071195176758204024068 | 4723071195176758204024068609351198540579304553991077982995028819347283218824617238933435154827638397607972028773721234688997124049793270328106437839069824 | 2025-04-16T16:10:07 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -16.64484 | [
[
0.5488208532333374,
0.08105391263961792,
0.32551145553588867
],
[
0.3282393217086792,
-0.09931367635726929,
-0.015453900210559368
],
[
-0.357862263917923,
-0.17053377628326416,
0.14584501087665558
],
[
-0.5715485215187073,
0.3380076289176941,
0.317104905... | [
[
20.94420623779297,
2.189600944519043,
-2.113158941268921
],
[
2.189600944519043,
22.572248458862305,
-1.1062910556793213
],
[
-2.1131598949432373,
-1.1062910556793213,
21.22932243347168
]
] | true | null | null | null | null | null | 0.982718 | 0.64935 | null | CO_1170441182051774760997962 | 11704411820517747609979629959245559750886210752211503225801288127860713230075269671567251058679053003427638882101269722451827091247590844692129944417308202 | 10388419875239939280817278193730457418345594297974423403251446179547116723083015148056448051550517864031885453891639512022035538921545527055338454290847140 | [
[
8.466861724853516,
0,
0
],
[
0,
8.466861724853516,
0
],
[
0,
0,
8.466861724853516
]
] | [
[
1.9724719524383545,
2.156558036804199,
2.043458938598633
],
[
3.6054599285125732,
0.3291729986667633,
8.013408660888672
],
[
6.922244071960449,
1.6585839986801147,
1.798835039138794
],
[
8.33934497833252,
4.583572864532471,
0.26366299390792847
],
[
... | [
true,
true,
true
] | I17 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_interstitials_BCC2_db111_105_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4712712940528883084316252 | 4712712940528883084316252120868256552212476404887811111172149876749424272110159843723303667820899598757804121056829059279975042890700741400397287003215454 | 2025-04-16T17:47:41 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -42.929867 | [
[
0.06358475238084793,
0.13864296674728394,
0.023894499987363815
],
[
0.1902877390384674,
0.4510856866836548,
0.5011118054389954
],
[
-0.0908067524433136,
0.5053057074546814,
-0.15517893433570862
],
[
0.4127967059612274,
-0.32085925340652466,
-0.3912779390... | [
[
15.835431098937988,
-8.428128242492676,
-0.9584850072860718
],
[
-8.428130149841309,
33.669795989990234,
0.9831370115280151
],
[
-0.9584850072860718,
0.9831349849700928,
4.359485149383545
]
] | true | null | null | null | null | null | 1.907426 | 0.784527 | null | CO_5169789193634403824500914 | 5169789193634403824500914418504099467247033368732514239158702924021764044034314184644109176590625238792393256493171177323155553735844054674563596566719227 | 4508767422693311095101196653124914594743245467886299988557217744111538426322229233342396429500058959836710352210192826414068901754426303620757087706419636 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
22.95991325378418
]
] | [
[
1.3512370586395264,
8.995829582214355,
21.64270782470703
],
[
6.133995056152344,
8.288150787353516,
9.819753646850586
],
[
2.985373020172119,
3.354506015777588,
0.18829099833965302
],
[
4.858843803405762,
3.5455760955810547,
7.640635013580322
],
[
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_4_420_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4724743714131489547163716 | 4724743714131489547163716427417264128797119614608085758427362469756072364011883603123692608517258082013434368766421806363527907345696773602447698617700469 | 2025-04-16T19:57:47 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 21.245977 | [
[
-17.31395149230957,
-8.551884651184082,
0.04891439154744148
],
[
0.018214089795947075,
8.440910339355469,
17.101341247558594
],
[
17.424671173095703,
-8.562600135803223,
0.03966819867491722
],
[
0.003074419917538762,
0.33443671464920044,
0.25379326939582... | [
[
158.78977966308594,
-0.10621300339698792,
0.12467300146818161
],
[
-0.10621300339698792,
124.99695587158203,
-0.3402639925479889
],
[
0.12467300146818161,
-0.3402639925479889,
158.50230407714844
]
] | true | null | null | null | null | null | 19.469553 | 4.858156 | null | CO_3338431581184569876601966 | 3338431581184569876601966998181058922725694351027136293594155321238396501453208083699116897195886287259558720964211028963277903772332807999412930143443853 | 8631512825088449391158693355734707680765754613864889739583618292779474518030090834903942300898761782619019077916282647265929952775551353401428253709310656 | [
[
7.178400039672852,
0,
0
],
[
0,
7.178400039672852,
0
],
[
0,
0,
7.178400039672852
]
] | [
[
7.074868202209473,
7.129302024841309,
7.1772379875183105
],
[
1.7976950407028198,
1.8434499502182007,
1.8967779874801636
],
[
3.690372943878174,
7.13070011138916,
0.0023300000466406345
],
[
5.383204936981201,
1.798043966293335,
1.7970709800720215
],
... | [
true,
true,
true
] | I17 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_4_mp-684663_interstitials_BCC2_interTd_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4720666621092090347382303 | 4720666621092090347382303768053613298493139362158305448545193631729353202186257358269659185264098141572322976986776748561384682273531014745853769146677582 | 2025-04-16T20:37:32 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 7.329648 | [
[
-0.18208350241184235,
-0.8279104232788086,
-6.332178115844727
],
[
-0.024338530376553535,
0.05107776075601578,
-0.8844916820526123
],
[
0.5259952545166016,
-0.20229211449623108,
-5.5417609214782715
],
[
-0.12632158398628235,
-0.07166577875614166,
-0.8468... | [
[
115.16840362548828,
-0.03995399922132492,
-0.08743300288915634
],
[
-0.03995500132441521,
139.0810546875,
1.0263350009918213
],
[
-0.08743300288915634,
1.0263350009918213,
47.713157653808594
]
] | true | null | null | null | null | null | 6.407128 | 3.443727 | null | CO_6134712851322450442024454 | 6134712851322450442024454595224854120527382369302119557993286122379671290683959421168448727312538584355679248038559888173066846627444816400867089844236670 | 9922510501494999072954910412467148141193313283255341298456690623901207583378207299192649222214329600123644473579543888570193524751649845035940767429108446 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
11.614907264709473
]
] | [
[
5.966416835784912,
0.011547000147402287,
11.571507453918457
],
[
0.018681999295949936,
7.506307125091553,
8.291521072387695
],
[
5.947340965270996,
3.7819390296936035,
11.594757080078125
],
[
5.962742805480957,
3.771662950515747,
8.29991340637207
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_5_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4716009028227471107835556 | 4716009028227471107835556724293247138468119370530852822353498965563477719958396255650079930824204137023339978539412992280985986029421892671173111767951378 | 2025-04-16T21:57:13 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -15.921024 | [
[
0.024773389101028442,
0.027254490181803703,
0.12417615950107574
],
[
-0.016226720064878464,
-0.010655630379915237,
-0.11259713023900986
],
[
-0.021577849984169006,
0.0013709199847653508,
0.12890957295894623
],
[
-0.015658870339393616,
-0.000990769942291081,
... | [
[
-4.393192768096924,
-0.0012839999981224537,
0.04372899979352951
],
[
-0.0012829999905079603,
-4.395769119262695,
-0.06423699855804443
],
[
0.04372899979352951,
-0.06423699855804443,
-5.158270835876465
]
] | true | null | null | null | null | null | 0.150322 | 0.124763 | null | CO_8507312341220872518894591 | 8507312341220872518894591409001271565485434841721267388221543383978584269066819331112316716024619083176555227677708854783430648203118211126314582832275848 | 3209229599351946943367100832033706362387962205308423464159243758107518854208778778976612507418744465729259825021975727045168550816796209945770656453969660 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
10.775720596313477
]
] | [
[
0.00015199999324977398,
0.011959999799728394,
10.766060829162598
],
[
0.016882000491023064,
8.279022216796875,
4.143554210662842
],
[
8.270625114440918,
4.165925025939941,
0.009871000424027443
],
[
8.285689353942871,
4.156371116638184,
4.151088237762451
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_4_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1022926855404312260345495 | 10229268554043122603454959725180247556938519324868577030189927594229769335728397516910090360209721297182409505064860050031277170776789968895751144211925840 | 2025-04-16T21:09:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -20.869354 | [
[
-0.3804181218147278,
-0.0012349700555205345,
0.005910130217671394
],
[
-0.4053712487220764,
0.01378405001014471,
0.0021253200247883797
],
[
-0.35908275842666626,
-0.002056279918178916,
-0.005995939951390028
],
[
-0.38230928778648376,
-0.013709460385143757,
... | [
[
8.250948905944824,
-0.000910000002477318,
-0.0013409999664872885
],
[
-0.000910000002477318,
-30.10256004333496,
0.00003099999958067201
],
[
-0.0013419999741017818,
0.00003099999958067201,
0.6530590057373047
]
] | true | null | null | null | null | null | 0.405611 | 0.372407 | null | CO_2903705818483681510927051 | 290370581848368151092705170918257071092985603039954926780810575717058911734767489198196070366384239926022575606075332326061592803319973517235248108481471 | 1247240571821677706232558909970422937214316558171577773667787548627636412173212783969728055246269129679337201121110167847041724006971586336114693729796640 | [
[
8.410771369934082,
0,
0
],
[
0,
6.469823837280273,
0
],
[
0,
0,
17.059232711791992
]
] | [
[
8.410118103027344,
0.004654000047594309,
17.055309295654297
],
[
0.00587099976837635,
6.46593713760376,
8.529374122619629
],
[
8.402912139892578,
3.243259906768799,
0.0036849998869001865
],
[
8.408774375915527,
3.2395310401916504,
8.532302856445312
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_3_mp-601148_elastic_B222_dist03_0_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4568/MD_2586628337417982394334568.json | null | {"materials-project-id": "mp-601148", "hash": "2586628337417982394334568822850438826118456502371822589421401478242977949049707815872833323304279177352693040309864444097903864387154520125846438988569827", "id": "MD_2586628337417982394334568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1064556331425211175755972 | 10645563314252111757559723656752877750343640062734666872636947226207667001402848505840758285865051527549261100549988685141352291965544072370468565461615359 | 2025-04-16T20:36:03 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 7.935831 | [
[
-0.06377985328435898,
-0.2973279356956482,
-6.223692893981934
],
[
-0.00859517976641655,
0.017616549506783485,
-0.8409324288368225
],
[
0.19218695163726807,
-0.08065272122621536,
-5.934038162231445
],
[
-0.04374893009662628,
-0.024499300867319107,
-0.829... | [
[
117.01322937011719,
-0.005603000055998564,
-0.041172999888658524
],
[
-0.005601999815553427,
142.95936584472656,
0.3799229860305786
],
[
-0.04117399826645851,
0.3799229860305786,
46.60332489013672
]
] | true | null | null | null | null | null | 6.243848 | 3.464853 | null | CO_1019955440063504125249544 | 10199554400635041252495447810075854913185173899799867344396893735430340440850275140119932400854501143629897692064484641954264077333681904372893429199320164 | 3781094642358287951789147360660683223922453249691487728904462267237326295543285892718392986832277845233137399440354554561970812498030967036158751192676206 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
11.614907264709473
]
] | [
[
5.966609954833984,
0.004129000008106232,
11.591461181640625
],
[
0.006424999795854092,
7.513503074645996,
8.293601036071777
],
[
5.9599199295043945,
3.7666831016540527,
11.59930419921875
],
[
5.965331077575684,
3.7631289958953857,
8.296479225158691
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_5_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3741/MD_8767670081285134087753741.json | null | {"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1064402030721211259452647 | 10644020307212112594526470486471265938532750131255016365423877982722164893946556867090139088149311892215132362122324441239313928986345273162209482012843371 | 2025-04-16T20:50:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -27.732609 | [
[
-0.12578041851520538,
0.3215135633945465,
0.35601305961608887
],
[
-0.13119374215602875,
0.008861839771270752,
-0.46922990679740906
],
[
-0.14703038334846497,
0.20893427729606628,
-0.05839911103248596
],
[
0.03119415044784546,
-0.21012267470359802,
0.053... | [
[
56.541988372802734,
0.537335991859436,
-0.5270100235939026
],
[
0.5373380184173584,
54.646793365478516,
1.0350990295410156
],
[
-0.5270130038261414,
1.0350970029830933,
57.54906463623047
]
] | true | null | null | null | null | null | 1.531741 | 0.517349 | null | CO_1199089641620878283265937 | 11990896416208782832659373152423251945234044224391077141959350610567854891267538786236419106744670015149492355943571314451259078762651214800363185179154569 | 12751032908744402444431512517151615264285517375285271171955956446480745650147271158734978001978152927292017914285133927030755833576264935991546594147509785 | [
[
6.1116437911987305,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
1.2163139581680298,
8.272845268249512,
16.132854461669922
],
[
1.150223970413208,
0.329459011554718,
8.657790184020996
],
[
1.1752829551696777,
3.6362829208374023,
16.977340698242188
],
[
1.287289023399353,
4.497420787811279,
7.128683090209961
],
[
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_1_105_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1065182944781289436623833 | 10651829447812894366238339454033080050557693870621491195943279940194041260406541712670532080740835843620725541417849878761112139461945646786630036065877124 | 2025-04-16T18:02:06 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -42.436398 | [
[
0.00857210997492075,
0.23285555839538574,
0.0009837900288403034
],
[
0.018009280785918236,
0.2704921364784241,
-0.002966569969430566
],
[
0.0031990399584174156,
-0.5413103699684143,
-0.00734179001301527
],
[
-0.030698299407958984,
-0.534834086894989,
-0.... | [
[
-20.632186889648438,
-0.08595900237560272,
-0.00014600000577047467
],
[
-0.08595900237560272,
-25.186365127563477,
-0.02738099917769432
],
[
-0.00014699999883305281,
-0.02738099917769432,
0.5537840127944946
]
] | true | null | null | null | null | null | 0.582078 | 0.388678 | null | CO_1302930005215549236300358 | 13029300052155492363003581474844680215833213493966108382759989073474757112703678069441337648010165659467978738464990153709122101512507254033694796768246179 | 10304143722053543759855545154791838568662475484922924806750080326688338870913628729997680721743480953337249851268810407881716969833622343981083221165969701 | [
[
8.73091983795166,
0,
0
],
[
0,
12.429695129394531,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0.0010369999799877405,
0.006295999977737665,
17.65694236755371
],
[
0.009397000074386597,
12.42506217956543,
8.830916404724121
],
[
8.722725868225098,
4.7909650802612305,
0.005206999834626913
],
[
8.730231285095215,
4.786201000213623,
8.834664344787598
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_2_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1022517307413776834202860 | 10225173074137768342028602303162216278114138407548090473143786281881909986803839350691099832652856070072826967658051313728432605857483206802542359649526453 | 2025-04-16T21:51:00 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 6.484387 | [
[
-0.041802458465099335,
-0.23343093693256378,
-5.936342716217041
],
[
-0.008575139567255974,
0.0193687304854393,
-0.8962769508361816
],
[
0.1670657843351364,
-0.0685407817363739,
-5.67637825012207
],
[
-0.045382529497146606,
-0.026322539895772934,
-0.8798... | [
[
112.58323669433594,
-0.003046999918296933,
-0.03922700136899948
],
[
-0.0030479999259114265,
133.7353515625,
0.2941429913043976
],
[
-0.039225999265909195,
0.29414400458335876,
48.66722106933594
]
] | true | null | null | null | null | null | 5.957189 | 3.353762 | null | CO_7364072415322838025097262 | 7364072415322838025097262434204813098233814347721897134008960996496648402709759138705038199468872424513442409084573325293321128099735643911492987619201575 | 11178086680178832882368496385900191068489459197467357938344410858445119889489293703239404254488219648677068178137522017282851522898965078896504943593190584 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
11.614907264709473
]
] | [
[
5.966350078582764,
0.0032679999712854624,
11.560632705688477
],
[
0.0069670001976192,
7.513240814208984,
8.289372444152832
],
[
5.960126876831055,
3.767069101333618,
11.570419311523438
],
[
5.965017795562744,
3.76342511177063,
8.292567253112793
],
[
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_5_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1022624096708622899838346 | 10226240967086228998383469782529833368173620868535282005723456326519673652300884578434834530549465501125833722206770983816895679451143731480174422539262609 | 2025-04-16T21:14:40 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -81.410225 | [
[
0.1322692334651947,
-0.0017154900124296546,
-0.07093898206949234
],
[
0.13274304568767548,
0.0003235400072298944,
-0.0742759108543396
],
[
0.15119168162345886,
-0.00023693000548519194,
-0.09759356826543808
],
[
0.1379125565290451,
-0.0005204000044614077,
... | [
[
-31.27959632873535,
0.00017899999511428177,
0.044766999781131744
],
[
0.00017899999511428177,
-1.1735700368881226,
-0.0023849999997764826
],
[
0.044769998639822006,
-0.002382999984547496,
-40.4670524597168
]
] | true | null | null | null | null | null | 0.255652 | 0.183161 | null | CO_1032486227595833005943953 | 1032486227595833005943953438316538049652363706385830269883060138663820194765555419127413268450844218206841308252652537395187021086108811637071358542573762 | 11399545378482004814468780206885963850450969783158457308909315500595373336569183403252295236805037925167968655668586727583093883742656732634507418986723792 | [
[
11.968663215637207,
0,
0
],
[
0,
18.28170394897461,
0
],
[
0,
0,
19.66495704650879
]
] | [
[
1.5706210136413574,
0.0015869999770075083,
1.202543020248413
],
[
1.5728570222854614,
18.280366897583008,
11.036301612854004
],
[
1.5681530237197876,
9.14370346069336,
1.2051479816436768
],
[
1.570160984992981,
9.142428398132324,
11.037303924560547
],
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_0_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1447/MD_4296587622033974276681447.json | null | {"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1064847635855229162408007 | 10648476358552291624080071804519000151601876442948182371487800002169275766895322181134739557328767235558787861948358220893740874820292504205618670729692036 | 2025-04-16T20:22:06 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -49.500648 | [
[
-0.5398069620132446,
-2.0339114665985107,
0.2947545647621155
],
[
-0.5278806686401367,
-2.024029016494751,
0.2951468229293823
],
[
-0.08116783946752548,
-1.0160553455352783,
0.010539219714701176
],
[
-0.1054815724492073,
-1.0291252136230469,
0.0037485898... | [
[
134.5933074951172,
-0.015358000062406063,
0.23722900450229645
],
[
-0.0153590003028512,
194.4302215576172,
-0.07430499792098999
],
[
0.23723100125789642,
-0.07430599629878998,
127.43547058105469
]
] | true | null | null | null | null | null | 2.165522 | 1.567677 | null | CO_6140291748809876804202389 | 6140291748809876804202389263149543430827608314791326598424267906465690776099797333286215058147945853151303837578517046639098023526880855344852608492499273 | 12258590207700079729825439644449221775701495000088615385400291033654559618942441120070885501648987372602499613680987793371893859208279792208539843924866765 | [
[
9.206664085388184,
0,
0
],
[
0,
12.797192573547363,
0
],
[
0,
0,
19.66495704650879
]
] | [
[
1.5465129613876343,
12.322400093078613,
1.2724640369415283
],
[
1.5470960140228271,
12.3132963180542,
11.111716270446777
],
[
1.5457849502563477,
9.076071739196777,
1.2200469970703125
],
[
1.5499839782714844,
9.070112228393555,
11.051735877990723
],
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_3_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1022886514119927260127668 | 10228865141199272601276685578797942069518224358215028481714287687935343302303400245919827305775516413251763788094701822890153234738176336241772841232376913 | 2025-04-16T18:47:56 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -19.040247 | [
[
0.09154830873012543,
1.1928131580352783,
-1.068050742149353
],
[
-0.0615314282476902,
1.2196626663208008,
-1.0797514915466309
],
[
0.25942397117614746,
0.01619069091975689,
-0.022968899458646774
],
[
-0.18421922624111176,
0.007509990129619837,
-0.0382660... | [
[
24.503093719482422,
-0.008131000213325024,
0.03431199863553047
],
[
-0.008131000213325024,
8.243783950805664,
-9.236566543579102
],
[
0.03431199863553047,
-9.236566543579102,
7.911460876464844
]
] | true | null | null | null | null | null | 1.694528 | 0.922916 | null | CO_1057564165969207595332922 | 10575641659692075953329222876582770247720951859959999387078422001484486141353526056088203189877882939451445287952931317505093281207479649647120427461764411 | 3439891875765328359708052560720540298103200414594250647976770875732107858599155451165793287990746047186371915453268207837735768654434651075932210451785692 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
2.2551848888397217
],
[
0,
0,
16.592723846435547
]
] | [
[
0.0006769999745301902,
0.04137299954891205,
16.557462692260742
],
[
0.035057999193668365,
7.513099193572998,
10.535754203796387
],
[
5.929347038269043,
3.8035969734191895,
16.612049102783203
],
[
5.9589409828186035,
3.7836079597473145,
8.31026840209961
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_8_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1064183389699610275664899 | 1064183389699610275664899559717911765929695243397460299311573167694984720534948966633071211621945300996094109728744478720631452168409500543851908053964910 | 2025-04-16T18:31:06 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -18.637495 | [
[
0.6975364089012146,
-0.006137350108474493,
0.004165320191532373
],
[
0.6434929370880127,
0.01598994992673397,
-0.0013691299827769399
],
[
0.6881268620491028,
-0.009979870170354843,
-0.005907319951802492
],
[
0.6652007699012756,
-0.015287700109183788,
0.0... | [
[
-24.306821823120117,
-0.0064119999296963215,
0.008942999877035618
],
[
-0.006411000154912472,
-5.547770977020264,
0.00019299999985378236
],
[
0.008944000117480755,
0.0001939999929163605,
0.8769710063934326
]
] | true | null | null | null | null | null | 0.730786 | 0.690637 | null | CO_1018293898847897051044135 | 1018293898847897051044135478297397052869813865521402580883554454056080013362151535801265170550805884072938672684957792039561255472405274956321302353143708 | 3947083069939567752711715205266972711399138159824822439008622601292189838888531470179213154298165533638127754588384078494671969400826850106494963971301109 | [
[
7.756648063659668,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.0032289999071508646,
0.007643999997526407,
16.58627700805664
],
[
0.013903999701142311,
7.510903835296631,
8.295961380004883
],
[
7.748004913330078,
3.7723538875579834,
0.006054999772459269
],
[
0.0009790000040084124,
3.766226053237915,
8.30078125
],... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_1_mp-639751_elastic_B222_dist03_0_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1064113462409845837024148 | 10641134624098458370241481761561144173198577214426090106310841638262335315933722783237439838743352758194290152481259475253078710248515285391147819156502745 | 2025-04-16T16:08:27 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -19.186043 | [
[
0.22715981304645538,
-0.01617375947535038,
-0.023466849699616432
],
[
0.12134762853384018,
0.11625079065561295,
-0.00023940000392030925
],
[
0.16152341663837433,
0.0612734891474247,
0.0174053106456995
],
[
0.04891547933220863,
-0.15420469641685486,
-0.00... | [
[
-6.554443836212158,
0.08770199865102768,
-0.014185000211000443
],
[
0.08770199865102768,
10.1067533493042,
-0.062240999191999435
],
[
-0.014185000211000443,
-0.062240999191999435,
0.43069401383399963
]
] | true | null | null | null | null | null | 0.511455 | 0.236745 | null | CO_8300637315573403141215973 | 8300637315573403141215973006098259749067796007054849055246264965191776319805592286565671563357397515235202562772069749843571492394657706118857067188788457 | 13069272211448612247555098932928426874470052159998624652745780226372962031704294273861026311627747226545631417472424693161275695957645305626095793421298930 | [
[
7.756648063659668,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
7.493619918823242,
7.4420061111450195,
16.59050178527832
],
[
7.6044158935546875,
0.12967300415039062,
8.318595886230469
],
[
7.619882106781006,
3.6563470363616943,
0.020893000066280365
],
[
7.452207088470459,
3.96439790725708,
8.393677711486816
],
[... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_0_105_16",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_0_105_21",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_0_105_28",
"I_iter_all_I_iter1_420_1_mp-639751_elastic_B222_dist03_0_105_34"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1065484202499166626311402 | 10654842024991666263114020008306054742362928978258770483793404924653985208317611484235457913689084678525758253361766590276643517206351319137634112511780665 | 2025-04-16T21:21:56 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 1.803262 | [
[
2.4210431575775146,
3.7515065670013428,
0.9567857980728149
],
[
2.932435989379883,
2.833313226699829,
-0.09432768076658249
],
[
0.8532583117485046,
-3.6365084648132324,
-0.03970329090952873
],
[
0.49416640400886536,
-3.1508095264434814,
-0.17993198335170... | [
[
78.60688781738281,
-6.102077960968018,
0.5769109725952148
],
[
-6.102077960968018,
86.80635833740234,
-0.641264021396637
],
[
0.5769100189208984,
-0.6412649750709534,
104.7802963256836
]
] | true | null | null | null | null | null | 4.671228 | 3.689217 | null | CO_6687369197459857501753501 | 6687369197459857501753501162059998887176120665762320409868425564615960902951479547958749963436672592405682003278465608438711972787942652561912066240723297 | 12325500026956533360663236879103321751365493303592399632990743958297794509396488840274140936797299415255001480692624326971230146305997953239727708486444739 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
5.802310943603516
]
] | [
[
7.6481499671936035,
0.17342400550842285,
0.8563060164451599
],
[
7.703627109527588,
0.2619589865207672,
3.8280279636383057
],
[
0.22401300072669983,
4.387500762939453,
1.0104409456253052
],
[
0.15867599844932556,
4.266324043273926,
3.9371209144592285
]... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_5_420_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1023104196849495103917178 | 10231041968494951039171789579754958955791364165521922618875360570745896653351714037936508871714553090640938473555304303789729892414707436288119934183540450 | 2025-04-16T16:32:13 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 36.973957 | [
[
0.011934470385313034,
25.815279006958008,
-0.014451529830694199
],
[
0.01116716954857111,
25.822343826293945,
-0.00423375004902482
],
[
0.0034091200213879347,
-25.786109924316406,
0.014717860147356987
],
[
-0.021897459402680397,
-25.7934513092041,
0.0047... | [
[
115.41870880126953,
0.06083599850535393,
-0.000009000000318337698
],
[
0.060837000608444214,
465.49798583984375,
-0.11805299669504166
],
[
-0.000009000000318337698,
-0.11805199831724167,
-0.8373090028762817
]
] | true | null | null | null | null | null | 25.840232 | 25.802355 | null | CO_7513121536247665560477085 | 7513121536247665560477085920244134746740114971451824466146326822174790999830379059390725364457729545138720623930207610520470582133987736665724845920796616 | 7793478162159492722060293111800290017228703654762450589715284028098064222197342300062729596532516224780034412826797691102791001391969639764408927857773340 | [
[
5.966651916503906,
0,
0
],
[
0,
5.262098789215088,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.00011800000356743112,
0.28507301211357117,
16.592134475708008
],
[
0.0008870000019669533,
0.284294992685318,
8.296296119689941
],
[
5.965756893157959,
3.475235939025879,
0.0005619999719783664
],
[
5.9663472175598145,
3.474560022354126,
8.29671859741211... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_3_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1023037378385866391515282 | 10230373783858663915152825612847059098030165054316132603880963089425521039616817374295326736644509529082011510955037734840195135005778116651689218558732147 | 2025-04-16T20:19:02 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -17.650553 | [
[
0.05694365128874779,
0.3279755115509033,
0.33440425992012024
],
[
-0.004952770192176104,
0.5988282561302185,
0.294312447309494
],
[
0.012755650095641613,
0.1765676885843277,
0.037337709218263626
],
[
-0.043428149074316025,
0.19501535594463348,
0.22250209... | [
[
12.817728042602539,
0.7634299993515015,
0.3069339990615845
],
[
0.7634310126304626,
9.443416595458984,
-3.7729790210723877
],
[
0.3069339990615845,
-3.7729790210723877,
3.255592107772827
]
] | true | null | null | null | null | null | 0.823663 | 0.409962 | null | CO_1134504224621360683264435 | 1134504224621360683264435053435186800887992154998014050674182320476587109505279212830322718297175840628839501400318331442420841505001934600224960015816263 | 10601422844127183294157875273109834109601524607779708754696688068687102614567143041022283416400177953059776634464899107262919441982333411357894752738571783 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
2.4867050647735596
],
[
0,
0,
8.289015769958496
]
] | [
[
0.0014100000262260437,
0.07727299630641937,
8.262654304504395
],
[
0.0684719979763031,
8.282605171203613,
6.642609119415283
],
[
8.215062141418457,
4.243256092071533,
8.331409454345703
],
[
8.274996757507324,
4.204904079437256,
4.179563999176025
],
[... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_8_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1023072033387915707397472 | 10230720333879157073974722675889190075075961227649714110690183681182528215655798775132424051135068035698763778614793047638601367447296118660688495056504438 | 2025-04-16T16:23:41 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 5.970834 | [
[
0.1715337187051773,
0.4732910394668579,
-0.9634931087493896
],
[
-0.582676887512207,
0.38345056772232056,
0.62167888879776
],
[
-0.8350204825401306,
-0.12060023844242096,
-0.16193923354148865
],
[
-0.3263764977455139,
-0.14248749613761902,
0.326697945594... | [
[
113.06954193115234,
-2.952824115753174,
5.645707130432129
],
[
-2.9528229236602783,
114.46476745605469,
-1.5388449430465698
],
[
5.645707130432129,
-1.5388439893722534,
111.05078125
]
] | true | null | null | null | null | null | 1.722569 | 0.808777 | null | CO_1116976423711611316513913 | 11169764237116113165139130085753582216099276517244545504428188926653553843140306972687140490424370729794773695221624028067251563017682871756008993089502668 | 8436035965302774683658506222250305989450859397459206608040369605929733819808533360556979425485068728067897899096246702263461132612494817843814106706450404 | [
[
7.178400039672852,
0,
0
],
[
0,
7.178400039672852,
0
],
[
0,
0,
7.178400039672852
]
] | [
[
0.036472998559474945,
6.712285041809082,
0.2090030014514923
],
[
2.5770668983459473,
2.2087509632110596,
2.4963459968566895
],
[
3.321115016937256,
0.07396599650382996,
0.3080059885978699
],
[
5.340163230895996,
1.6780589818954468,
1.8754429817199707
]... | [
true,
true,
true
] | I17 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_interOh_420_1",
"I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_interOh_420_8",
"I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_interOh_420_15",
"I_iter_all_I_iter1_420_4_mp-684663_interstitials_BCC2_interOh_420_33"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4741750683425946940777411 | 4741750683425946940777411515234513016644135554828745023135896859110525423149927641016626638074921155067983050116928739856445368387945783836308517979422181 | 2025-04-17T17:45:49 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -19.714306 | [
[
-0.20324787497520447,
-0.1829596608877182,
-0.10598500818014145
],
[
-0.43483051657676697,
-0.7085447907447815,
-0.33767855167388916
],
[
-0.3659217059612274,
0.1604647934436798,
0.028451889753341675
],
[
0.0001483999949414283,
1.0594536066055298,
-0.436... | [
[
4.8278961181640625,
1.21048104763031,
0.8437929749488831
],
[
1.21048104763031,
7.809278964996338,
-0.3785560131072998
],
[
0.8437920212745667,
-0.3785560131072998,
5.104581832885742
]
] | true | null | null | null | null | null | 1.145981 | 0.463537 | null | CO_1005576702039856436890832 | 10055767020398564368908323898731451071386969590665809214291194558867138762400141327701733846605360551856078164389198433022834165305351925515936020773791194 | 2595145453194156203873899830764189577624621794329992629267078987103846849702015954663638303641549175565151976418103457471687868810325270356979887369952266 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
4.727735996246338,
0.19592499732971191,
8.369951248168945
],
[
0.6678469777107239,
4.771821975708008,
0.055070001631975174
],
[
4.431003093719482,
3.793912887573242,
8.306781768798828
],
[
2.3342080116271973,
6.734908103942871,
0.9395930171012878
],
... | [
true,
true,
true
] | I15 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_1_mp-639751_vacancies_Vac_0_420_8",
"I_iter_all_I_iter1_420_1_mp-639751_vacancies_Vac_0_420_27",
"I_iter_all_I_iter1_420_1_mp-639751_vacancies_Vac_0_420_30",
"I_iter_all_I_iter1_420_1_mp-639751_vacancies_Vac_0_420_31"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4741162480536517766900677 | 4741162480536517766900677621821124675818374807110040138663956851230476165375096989213358249913744074954274000231766596808883255379665333265977220256611908 | 2025-04-17T18:26:41 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -15.923352 | [
[
0.006516390014439821,
0.0071122897788882256,
0.1338696926832199
],
[
-0.004231649916619062,
-0.002742459997534752,
-0.10888863354921341
],
[
-0.005572350230067968,
0.00033507999614812434,
0.1352359801530838
],
[
-0.0043404800817370415,
-0.0001220100020873360... | [
[
-4.3692097663879395,
-0.0001049999991664663,
0.010737000033259392
],
[
-0.0001049999991664663,
-4.369492053985596,
-0.017420999705791473
],
[
0.010737000033259392,
-0.017420999705791473,
-5.175950050354004
]
] | true | null | null | null | null | null | 0.140409 | 0.122668 | null | CO_4095441451748538561458276 | 4095441451748538561458276677309878808169952059397067673876930721789531766239419293992598165137620295435294820139357003650876164546517120464908849487764262 | 6227978864324321516951504464960222871095347405707094555056810442230501516621867304852441648526059371363233727894695667744713132826178493683573893476844693 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
10.775720596313477
]
] | [
[
0.00003600000127335079,
0.0031389999203383923,
10.773199081420898
],
[
0.00443999981507659,
8.286391258239746,
4.1442461013793945
],
[
8.284186363220215,
4.150136947631836,
0.0026110000908374786
],
[
8.2881441116333,
4.147625923156738,
4.146223068237305
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_4_mp-684663_elastic_B222_dist03_4_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8107/MD_1545835760503329540808107.json | null | {"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4746972083638181807353484 | 4746972083638181807353484368253207869146275102891735434227450400038453550008127213488236153980692676130151070190485191105442063489876411853198121451665119 | 2025-04-16T16:08:27 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -10.199442 | [
[
-0.17525838315486908,
-0.06038792058825493,
-0.22813080251216888
],
[
0.2832891047000885,
0.12264063954353333,
0.08290518075227737
],
[
-0.10484690964221954,
-0.05821260064840317,
0.14807896316051483
],
[
-0.05625047907233238,
-0.016298780217766762,
0.05... | [
[
-0.09576000273227692,
-0.023517999798059464,
-0.12042500078678131
],
[
-0.023517999798059464,
-0.08321300148963928,
0.0033629999961704016
],
[
-0.12042500078678131,
0.0033629999961704016,
-0.726842999458313
]
] | true | null | null | null | null | null | 0.319635 | 0.156118 | null | CO_8140740724305216788513291 | 8140740724305216788513291084979995700524546906108904629973484107766128721895895706124656190552820906008903425046040015048857146995281966484866585577919108 | 2479630559875976396922133157701353238640577622749271664525004807240073788797770042616845215576828136188878945013552672522013024945019854454504543645678135 | [
[
4.603332042694092,
0,
0
],
[
0,
9.140851974487305,
0
],
[
0,
0,
9.832478523254395
]
] | [
[
2.918333053588867,
0.07159099727869034,
8.428911209106445
],
[
0.940313994884491,
9.140722274780273,
6.212961196899414
],
[
3.823725938796997,
0.09915900230407715,
3.950705051422119
],
[
3.8990049362182617,
4.630005836486816,
1.2644389867782593
],
[
... | [
true,
true,
true
] | I7 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53
] | 7 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_vacancies_Vac_0_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4733160622748666946035281 | 4733160622748666946035281628542084824159994535280310589842242372189950817444282521060475473042509479943746930261834281266212364846642788763450168456978993 | 2025-04-16T18:42:12 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -87.7164 | [
[
-0.6309998035430908,
0.005273490212857723,
5.270288467407227
],
[
-0.036673229187726974,
0.0009534700075164437,
0.08359170705080032
],
[
-0.6260424852371216,
-0.0011529299663379788,
5.256830215454102
],
[
-0.02916535921394825,
-0.0011854099575430155,
0.0... | [
[
10.118367195129395,
-0.003877999959513545,
-29.688358306884766
],
[
-0.0038789999671280384,
-0.22820700705051422,
0.042865999042987823
],
[
-29.688358306884766,
0.04286700114607811,
126.07353973388672
]
] | true | null | null | null | null | null | 5.340733 | 1.480837 | null | CO_8184934040346617970297002 | 8184934040346617970297002511434301250475699473272829912356875094151615506509355049786054913333552729428469320096723002355490441041569387157081266771381697 | 9472344700093024371910446288144053871276027833093462747702657186056558242884150015618895758225986978003701524663379008548410163730403604243951250504672786 | [
[
9.206664085388184,
0,
0
],
[
0,
18.28170394897461,
0
],
[
5.899487018585205,
0,
19.66495704650879
]
] | [
[
1.5703840255737305,
0.0015660000499337912,
1.204206943511963
],
[
10.779438018798828,
18.280384063720703,
11.036352157592773
],
[
1.5679479837417603,
9.14366626739502,
1.2067780494689941
],
[
10.776777267456055,
9.14240837097168,
11.037341117858887
],
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_10_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1447/MD_4296587622033974276681447.json | null | {"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4733224013177983780760865 | 4733224013177983780760865287980846203828302539750801783799186405608874729038654084978437042970174878868520766668093702258544855681649945940909721406159199 | 2025-04-16T21:43:25 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -17.609343 | [
[
-0.3210830092430115,
0.061560530215501785,
0.6869418025016785
],
[
-0.21017996966838837,
-0.059240419417619705,
0.06304556876420975
],
[
-0.39747127890586853,
-0.3318943977355957,
0.41692349314689636
],
[
-0.22066619992256165,
-0.1502227932214737,
0.4349... | [
[
3.798574924468994,
0.03629999980330467,
4.500997066497803
],
[
0.03629999980330467,
11.995546340942383,
0.6418759822845459
],
[
4.500997066497803,
0.6418750286102295,
9.301291465759277
]
] | true | null | null | null | null | null | 0.832176 | 0.516288 | null | CO_9089153503927052137502834 | 9089153503927052137502834960199709215709427359145994538532724554573083036631211579073962864751984367450117053673603162625734959442283589055052549879069935 | 5343912159031294360898128819221318576202449979736107672492236255745737134976418598538132946139027919568139851450639193083061869012960558748597979999254623 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
-2.4867050647735596,
0,
8.289015769958496
]
] | [
[
5.7867889404296875,
0.053592000156641006,
8.285079956054688
],
[
0.06579799950122833,
8.244561195373535,
4.153799057006836
],
[
8.191338539123535,
4.2324981689453125,
0.07561799883842468
],
[
-0.022328000515699387,
4.193828105926514,
4.193058967590332
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_11_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4735620149653301867305879 | 4735620149653301867305879334746223657687651903003396321860599686784397819385539957411475140337040176738688905307906018684923475423752933329666808143069289 | 2025-04-16T16:54:34 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -19.003588 | [
[
-0.2142116278409958,
-0.22027206420898438,
0.6603988409042358
],
[
0.01567835919559002,
-0.8524332642555237,
0.8640594482421875
],
[
0.08800230920314789,
0.17158399522304535,
0.5137925148010254
],
[
-1.206209421157837,
0.5606191754341125,
0.1717712730169... | [
[
17.55594825744629,
0.9113759994506836,
-0.39746901392936707
],
[
0.9113749861717224,
17.201467514038086,
-0.3052229881286621
],
[
-0.39746901392936707,
-0.3052220046520233,
17.660165786743164
]
] | true | null | null | null | null | null | 1.616253 | 0.782258 | null | CO_2942094074420249251551990 | 294209407442024925155199080417235347322894399175475903041625686276398849591496656883466238720347385486701201977621413204514881797877780421846765606112764 | 118541141895635560445016411009386686867458338050867402691821249367149988994834845957756188655208196528930908981412526516869532094416950329075122945626769 | [
[
7.756648063659668,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
6.283306121826172,
6.956198215484619,
0.14413399994373322
],
[
1.6446269750595093,
0.2305240035057068,
7.897552013397217
],
[
5.766668796539307,
2.9148690700531006,
15.764790534973145
],
[
0.6428859829902649,
2.7056479454040527,
7.053713798522949
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_1_mp-639751_elastic_B222_dist03_0_105_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6767/MD_6949183642639005157256767.json | null | {"materials-project-id": "mp-639751", "temperature": 105, "hash": "6949183642639005157256767329308332964160605370861819996176187384208981355638967817217821492438917960130227014552963596785783367282904641174301315014523202", "id": "MD_6949183642639005157256767"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4745120656182158258038290 | 4745120656182158258038290189819814745866115187308317289900000526423955103621378501577610142090395252552556744690951949604823550191014586803367123044586258 | 2025-04-16T18:23:00 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -43.594032 | [
[
0.1837756335735321,
0.11388225108385086,
0.0850830078125
],
[
0.27956992387771606,
0.08684401214122772,
0.040118299424648285
],
[
-0.14996744692325592,
0.08088023960590363,
-0.027334190905094147
],
[
-0.16576248407363892,
0.14770163595676422,
-0.02723000... | [
[
8.565547943115234,
-0.3728159964084625,
0.0744829997420311
],
[
-0.3728159964084625,
21.35487174987793,
-3.132280111312866
],
[
0.0744829997420311,
-3.132280111312866,
0.942192018032074
]
] | true | null | null | null | null | null | 0.405521 | 0.254534 | null | CO_6158820550573002565911296 | 6158820550573002565911296317847678255736481819828381864197470496794274744204750874779218293681052932239725501425284030859315217805284261429118805554289493 | 13002010135758071347121166319736761056152002052216912348624998270530557054586890383961822833771247264950270651829817841919506957839547759177886262407418559 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
2.8683910369873047
],
[
0,
0,
17.66147232055664
]
] | [
[
0.018851999193429947,
0.17781800031661987,
17.68315315246582
],
[
0.1526159942150116,
0.15679000318050385,
8.854154586791992
],
[
8.653487205505371,
4.742124080657959,
17.759052276611328
],
[
8.674650192260742,
4.7026801109313965,
8.913625717163086
],
... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_2_mp-1180981_elastic_B222_dist03_8_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4737005987598739823756347 | 4737005987598739823756347811206507195022207889824437135921437168622507085811679974106001281916499395010283726872278218869974441903412188303853738768973064 | 2025-04-16T19:56:50 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -96.831581 | [
[
-0.10530778020620346,
-0.03451193869113922,
0.18968257308006287
],
[
-0.15540042519569397,
0.01733529008924961,
0.09803780913352966
],
[
0.2531730830669403,
-0.030659090727567673,
-0.26649239659309387
],
[
-0.00952007994055748,
-0.02843208983540535,
-0.0... | [
[
1.0836559534072876,
0.035200998187065125,
1.179787039756775
],
[
0.03519900143146515,
0.05466200038790703,
0.10334499925374985
],
[
1.179787039756775,
0.10334800183773041,
3.3646740913391113
]
] | true | null | null | null | null | null | 0.610262 | 0.233953 | null | CO_4727513918287120123603029 | 472751391828712012360302957904236972640098341797426024036467498332550574047674164474024364388944473176441453907195137769905440619134909926582617666143808 | 921980299142555850309144030687698288482533843945924956305985480831556233676211100787996590761300761078535709553403879334241639398890640947518918864572052 | [
[
9.206664085388184,
0,
0
],
[
0,
18.28170394897461,
-5.484510898590088
],
[
0,
0,
19.66495704650879
]
] | [
[
1.5745500326156616,
0.03344999998807907,
1.1761950254440308
],
[
1.6215980052947998,
18.253557205200195,
5.550258159637451
],
[
1.524582028388977,
9.201074600219727,
1.2283439636230469
],
[
1.5654120445251465,
9.174086570739746,
11.055253982543945
],
... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_0_mp-23153_elastic_B222_dist03_9_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2734/MD_3571143252367592943292734.json | null | {"materials-project-id": "mp-23153", "temperature": 420, "hash": "3571143252367592943292734308767478741631058341465699072692346118474668104552841293857544432576409953248442026102484375624596587164967844387116473887586712", "id": "MD_3571143252367592943292734"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4737330996343200556653874 | 4737330996343200556653874693863875425278449791159750128994970550622210162174756624130555068413773445914814413741438646925599802848165793201417222901312121 | 2025-04-16T17:54:22 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -27.884434 | [
[
-0.09474699199199677,
0.27168968319892883,
0.37974873185157776
],
[
-0.16472004354000092,
0.06589575856924057,
-0.49678900837898254
],
[
-0.06971824169158936,
0.23075957596302032,
-0.11368350684642792
],
[
-0.03891998156905174,
-0.2400270402431488,
0.048... | [
[
55.88136672973633,
0.7684990167617798,
-0.5467600226402283
],
[
0.7684990167617798,
54.79886245727539,
0.9136459827423096
],
[
-0.5467569828033447,
0.913644015789032,
57.19337463378906
]
] | true | null | null | null | null | null | 1.554494 | 0.518885 | null | CO_1337861603865187339147498 | 13378616038651873391474982502018900587659611038513207611764868307752644759919775563019928569540521849557049644169859511614034067882379861656656839174078715 | 3157212963190618810921507376031589476401875707065304088263714294177839388808135408082261312979507924020921137299648465247774618836652675075790626421186021 | [
[
6.1116437911987305,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
1.2168500423431396,
8.286279678344727,
16.12885093688965
],
[
1.1647089719772339,
0.3214629888534546,
8.65328598022461
],
[
1.1600879430770874,
3.6567211151123047,
16.985437393188477
],
[
1.2862910032272339,
4.5054521560668945,
7.135851860046387
],
[... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_2_mp-1180981_elastic_B222_dist03_1_105_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3187/MD_5911705779542798431413187.json | null | {"materials-project-id": "mp-1180981", "temperature": 105, "hash": "591170577954279843141318777702487312342207294290997021074142134562258782290810272503577474816352290362376027293325052984700486063106267860812206471114984", "id": "MD_5911705779542798431413187"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4729479990982026452178974 | 472947999098202645217897408773608154361233946500955471432233746862580509155052309565241140359496043191437722021236644062892408168314328798088576406586066 | 2025-04-16T21:30:02 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -17.573381 | [
[
0.3682446777820587,
-0.030646929517388344,
0.6663103699684143
],
[
0.07793892174959183,
-0.01403289008885622,
0.23271982371807098
],
[
0.27508851885795593,
-0.08740335702896118,
0.5072228312492371
],
[
0.11305992305278778,
-0.048546891659498215,
0.331273... | [
[
3.384113073348999,
-0.030257999897003174,
-4.044911861419678
],
[
-0.030257999897003174,
12.61132526397705,
0.24305899441242218
],
[
-4.044911861419678,
0.24305899441242218,
9.204703330993652
]
] | true | null | null | null | null | null | 0.786971 | 0.5052 | null | CO_1058357121941110022210441 | 10583571219411100222104414898405874866843747858317773052306726765895240574344338385275889491769733606638775114468747398903838689316632172726901796579242615 | 3820682564600664332515046912415872117068999815890998006463968746063117859751547043037357203899881534650015615509059176261536911255663259035991399020328971 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
2.4867050647735596,
0,
8.289015769958496
]
] | [
[
0.008754000067710876,
0.018022000789642334,
0.0038429999258369207
],
[
8.317649841308594,
8.273672103881836,
4.150905132293701
],
[
8.268715858459473,
4.176476001739502,
0.03212900087237358
],
[
8.287100791931152,
4.1621928215026855,
4.163240909576416
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_4_mp-684663_elastic_B222_dist03_10_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5116/MD_4078305070143412340585116.json | null | {"materials-project-id": "mp-684663", "temperature": 105, "hash": "4078305070143412340585116292351889474107034974188880088291519147744351659104812726359003632554910134187359767244777063068988788921274400436003107985076184", "id": "MD_4078305070143412340585116"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4729010124835741419620378 | 4729010124835741419620378101426584442485131061683315688822261455512515348874442814384633161108678176292394214940483478849834953453973310061891728076334382 | 2025-04-16T16:33:14 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 6.157842 | [
[
-0.1590612381696701,
-0.8023902773857117,
-6.228886127471924
],
[
-0.02799667976796627,
0.06100932136178017,
-0.9357762932777405
],
[
0.554649829864502,
-0.2061462253332138,
-5.381136417388916
],
[
-0.14846566319465637,
-0.08564493060112,
-0.882987797260... | [
[
111.74932861328125,
-0.032940998673439026,
-0.09036800265312195
],
[
-0.032940998673439026,
130.2348175048828,
1.0105299949645996
],
[
-0.09036900103092194,
1.0105299949645996,
49.7482795715332
]
] | true | null | null | null | null | null | 6.314601 | 3.402412 | null | CO_6572904842275839139346684 | 6572904842275839139346684753456110716690390002017989248032012969616699205952502049011661935646161683407088751442451743522557474641489618714549771819268173 | 10758421685631881458520996852426408668630687308982452158006053238080951990955068134345902532999456873711601478890090041297954254832273933566219420795732205 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
11.614907264709473
]
] | [
[
5.965882778167725,
0.01170899998396635,
11.543822288513184
],
[
0.022467000409960747,
7.504181861877441,
8.287940979003906
],
[
5.944775104522705,
3.7861878871917725,
11.573991775512695
],
[
5.961599826812744,
3.7741549015045166,
8.298163414001465
],
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_5_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4732896784584499243289750 | 4732896784584499243289750139996718355710404493015627534514384418213951224750908936033935876890293946533894824886259397538058580636813996829523756651016105 | 2025-04-16T18:29:58 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 136.308304 | [
[
-0.06034222990274429,
0.032217029482126236,
71.29529571533203
],
[
0.05062387138605118,
-0.06535849720239639,
-69.52732849121094
],
[
-0.023150799795985222,
0.02699417993426323,
71.09130096435547
],
[
0.04524356871843338,
-0.0345471017062664,
-69.3251495... | [
[
79.59700012207031,
-0.0001049999991664663,
-0.06808599829673767
],
[
-0.0001049999991664663,
79.5970458984375,
-0.020486999303102493
],
[
-0.06808499991893768,
-0.020486999303102493,
1032.1981201171875
]
] | true | null | null | null | null | null | 71.493225 | 70.32756 | null | CO_1147452738627786514675017 | 11474527386277865146750179984065490018221818186642405024999949041695596773704733272461609984502381248613697530429018365780487046411418526899801375999379537 | 11536173353129224053351159954884231057045072086294332426247814419172597747696258614594892876987328072482805084579115428542066502276800894209474275228719526 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
0,
0,
5.802310943603516
]
] | [
[
8.289005279541016,
0.0009599999757483602,
0.06752300262451172
],
[
0.0013549999566748738,
8.288202285766602,
4.077141761779785
],
[
8.287551879882812,
4.146212100982666,
0.06897900253534317
],
[
8.288769721984863,
4.145434856414795,
4.077826023101807
]... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_elastic_B222_dist03_5_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4732993437287645917286660 | 4732993437287645917286660762950119360049522618105841356981990250299021698009592231391752793263419352260433977882314828507559481046060655190414214329098406 | 2025-04-16T20:50:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -20.180767 | [
[
-0.05624864995479584,
-0.0068837800063192844,
0.008257930167019367
],
[
0.11094822734594345,
0.0071031199768185616,
-0.023259110748767853
],
[
0.1261778026819229,
0.011491529643535614,
0.0030558700673282146
],
[
-0.0013370600063353777,
0.03175314888358116,
... | [
[
7.086856842041016,
0.010327000170946121,
0.029440000653266907
],
[
0.010328000411391258,
-8.121194839477539,
-0.022199999541044235
],
[
0.029440000653266907,
-0.022199999541044235,
0.9236770272254944
]
] | true | null | null | null | null | null | 0.298749 | 0.130096 | null | CO_3147613648515788637080163 | 314761364851578863708016338994870296031255525107901532787849021663260177453372669552810172293377687092351494201162026631302567095071084255389604912710063 | 1076161904260398137923635867933423841845800179313229451435791507925476417660933655921585435462690458793656120832230416968719861128455759801948455951196157 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.0696450024843216,
0.06890799850225449,
8.289788246154785
],
[
0.04585300013422966,
3.8294739723205566,
0.022933999076485634
],
[
0.003790999995544553,
3.794734001159668,
8.322458267211914
],
[
2.9872989654541016,
0.10649800300598145,
0.0473480001091957... | [
true,
true,
true
] | I15 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_1_mp-639751_vacancies_Vac_0_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3741/MD_8767670081285134087753741.json | null | {"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4752581757886703210922274 | 4752581757886703210922274723482558745786713396597481002795161045234780092206824038664236681596908518960779680324456783970969833108364488743037317688704736 | 2025-04-16T21:22:14 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | 37.306976 | [
[
-0.028625300154089928,
-3.728055000305176,
-3.6493163108825684
],
[
62.8732795715332,
0.013829220086336136,
0.22644804418087006
],
[
0.04627199098467827,
-0.19066762924194336,
-0.19175118207931519
],
[
-63.456626892089844,
0.11335083842277527,
0.24708217... | [
[
319.3609313964844,
-0.23025700449943542,
-0.08274199813604355
],
[
-0.2302580028772354,
109.82725524902344,
0.07654999941587448
],
[
-0.08274099975824356,
0.07654999941587448,
109.84083557128906
]
] | true | null | null | null | null | null | 63.457209 | 8.870271 | null | CO_3668661616542406546770353 | 3668661616542406546770353777672074543096685072153222385674153331991323472806214481215771445842481778075314368599344452680630317715187431476573675313587480 | 1085212848792518492995352289449317368698483837362939665185419936663531906169728326350859193705412841752233341485317690176883445750677834429911935137942917 | [
[
7.178400039672852,
0,
0
],
[
0,
7.178400039672852,
0
],
[
0,
0,
7.178400039672852
]
] | [
[
0.00001700000029813964,
0.0011820000363513827,
7.175787925720215
],
[
1.8187299966812134,
1.7928600311279297,
1.7948640584945679
],
[
3.585797071456909,
0.0040259999223053455,
0.0020890000741928816
],
[
5.3621649742126465,
1.7968980073928833,
1.796252965... | [
true,
true,
true
] | I17 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_4_mp-684663_interstitials_BCC2_interOh_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4744713874144511396369167 | 4744713874144511396369167203676360086021121826113796398078566825970537939156906037707715419348482019687532264502067716890319619953695154944047384453962744 | 2025-04-16T19:05:56 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -19.465794 | [
[
-0.40200868248939514,
0.18057335913181305,
-0.4313923716545105
],
[
0.9766223430633545,
-0.30392396450042725,
-0.32302093505859375
],
[
-0.726455807685852,
-2.075018882751465,
3.311278820037842
],
[
-1.400247573852539,
1.4839798212051392,
0.6030368804931... | [
[
109.25587463378906,
0.28115901350975037,
-3.8958539962768555
],
[
0.28115901350975037,
86.69017791748047,
-11.809585571289062
],
[
-3.8958539962768555,
-11.809586524963379,
83.79704284667969
]
] | true | null | null | null | null | null | 3.974671 | 1.398141 | null | CO_1040555152364293170353533 | 10405551523642931703535337255989400664928519900584106569059334593204686492355349469110267599064082667048606462552587334425639567491110881526073610668358665 | 2242853196957216715279670936648288390502466439421889972287059132259928292149662568992440711947443133031249570183942072170079581567342488904017631399645728 | [
[
8.73091983795166,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0.29110199213027954,
8.405830383300781,
4.960753917694092
],
[
6.3696160316467285,
3.3469440937042236,
2.6631200313568115
],
[
0.29332900047302246,
3.6674680709838867,
7.4073100090026855
],
[
3.561840057373047,
8.21721363067627,
0.17573200166225433
],
... | [
true,
true,
true
] | I31 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_420_23",
"I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_420_24",
"I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_420_27",
"I_iter_all_I_iter1_420_2_mp-1180981_vacancies_Vac_0_420_29"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4755098872951997232786662 | 4755098872951997232786662728796401677548878254513456178439527814349848776266770740348691376670354518157295180594863360519834225751696541297872126909025740 | 2025-04-16T18:10:42 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -20.97629 | [
[
-0.18784433603286743,
-0.024923060089349747,
0.053793638944625854
],
[
-0.03149978816509247,
0.031170830130577087,
-0.026110179722309113
],
[
0.29562413692474365,
0.043351899832487106,
-0.010848130099475384
],
[
-0.01991277001798153,
0.11247597634792328,
... | [
[
-3.774048089981079,
-0.05283600091934204,
0.03897099941968918
],
[
-0.05283600091934204,
-3.641300916671753,
0.008071999996900558
],
[
0.03897099941968918,
0.008071999996900558,
0.33506301045417786
]
] | true | null | null | null | null | null | 0.298983 | 0.187955 | null | CO_1058364177075917058193544 | 10583641770759170581935448851180651967949579753657092214533254027516730604261309830996130792343263334575400484565049731990579131080458724851611966021677595 | 12145113623497440921746668114275705264992276040121067965450324724163574695330044393579544606618109381295385720985001307030890422427538969783519930656356425 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
0
],
[
0,
0,
17.059232711791992
]
] | [
[
0.07078900188207626,
0.06404999643564224,
8.541873931884766
],
[
0.04221599921584129,
3.2598330974578857,
0.07122299820184708
],
[
6.457296848297119,
3.2912919521331787,
8.585698127746582
],
[
3.316509962081909,
0.0438850000500679,
0.0733880028128624
]... | [
true,
true,
true
] | I15 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_3_mp-601148_vacancies_Vac_0_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3423/MD_7545268942500756083383423.json | null | {"materials-project-id": "mp-601148", "temperature": 420, "hash": "7545268942500756083383423508115472060835050507826479236052857752921852413064587840272616777887192257348516647663656088733250101133350678334212486922239358", "id": "MD_7545268942500756083383423"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4757037138426564818120904 | 4757037138426564818120904490630906414504633306356236884017328698492076101572874090043955380385897316736535019270273496301498641409221819759091854085887004 | 2025-04-16T20:16:22 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -22.346355 | [
[
-0.005365530028939247,
0.004496150184422731,
-0.01750165969133377
],
[
-0.00511175999417901,
0.005745300091803074,
-0.00007142999675124884
],
[
0.09184391796588898,
-0.0009098600130528212,
-0.02263477072119713
],
[
-0.05310693010687828,
-0.006327989976853132... | [
[
9.260002136230469,
-0.009775999933481216,
0.004631999880075455
],
[
-0.00977499969303608,
-5.805975914001465,
0.0023620000574737787
],
[
0.004631999880075455,
0.0023610000498592854,
0.9463059902191162
]
] | true | null | null | null | null | null | 0.138175 | 0.069613 | null | CO_3248310399829539889174728 | 3248310399829539889174728893471124188533547669930243272929857814707822628257707290491806774424012807996107783394802896945297753460933280797237078203597346 | 6090018743761198031687631707741523261669950837690624657962360679981611821851481197591136202281545761167842971243912280083413089531536470476911585194253874 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
21.570541381835938
]
] | [
[
0.00010800000018207356,
0.01102100033313036,
21.56108856201172
],
[
0.015567000024020672,
7.508089065551758,
8.295787811279297
],
[
5.9499359130859375,
3.778388023376465,
0.008541000075638294
],
[
5.96346378326416,
3.7695670127868652,
8.30272388458252
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_1_mp-639751_elastic_B222_dist03_4_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3741/MD_8767670081285134087753741.json | null | {"materials-project-id": "mp-639751", "hash": "8767670081285134087753741237841964438125494424235868411128817094049283073003607237219003585721574381051026985846477607913501398098877342117426175891416282", "id": "MD_8767670081285134087753741"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4757383934072376375393752 | 4757383934072376375393752051879081395469109395650296279274249572738009675244100165063909569363894019313228119005010848939765539535364920253293469807811340 | 2025-04-16T16:04:50 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.651419 | [
[
0.2562781870365143,
-0.05631867051124573,
0.001208100002259016
],
[
0.2298966944217682,
-0.06160508096218109,
-0.000854389974847436
],
[
0.2443619966506958,
-0.06660526245832443,
-0.0021211400162428617
],
[
0.2537284195423126,
-0.053852379322052,
0.00011... | [
[
-21.798295974731445,
-1.0279099941253662,
0.000534999999217689
],
[
-1.0279099941253662,
3.245656967163086,
-0.0003260000084992498
],
[
0.000534999999217689,
-0.00032699998700991273,
1.9473270177841187
]
] | true | null | null | null | null | null | 0.262396 | 0.242251 | null | CO_3012573201425276135602219 | 3012573201425276135602219806276607298021209246238372791245839662325225143612978357028734799593364821877432639363331706961112873583194696832708400912288858 | 12166114970228289461164763401012452709284629850006728054397527215020481946184290603804007242029478880085150477613703867231473142078281467124279993502694483 | [
[
5.966651916503906,
1.7899960279464722,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.00010800000018207356,
0.002966000000014901,
16.590208053588867
],
[
0.004296000115573406,
7.514770984649658,
8.2962064743042
],
[
5.962134838104248,
5.553970813751221,
0.0023640000727027655
],
[
5.965898036956787,
5.551583766937256,
8.29808521270752
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_6_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1023486086491782712845220 | 10234860864917827128452208181260382891302992685366652714119590405249499334603906488655814761313996717748691395487347672199736034619084860262350543921583411 | 2025-04-16T21:09:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -41.636215 | [
[
-0.011712069623172283,
0.10403051972389221,
0.02395639941096306
],
[
-0.5110079050064087,
0.3824103772640228,
-0.08031918853521347
],
[
0.2071608603000641,
-0.07389640808105469,
-0.05187172070145607
],
[
-0.02895011007785797,
-0.056557029485702515,
-0.00... | [
[
6.621457099914551,
-3.676614999771118,
-0.2778739929199219
],
[
-3.6766140460968018,
-0.8254280090332031,
0.1837030053138733
],
[
-0.2778739929199219,
0.1837030053138733,
0.6581180095672607
]
] | true | null | null | null | null | null | 1.165505 | 0.430926 | null | CO_1248846494286721479876920 | 12488464942867214798769203703402624464483602267500161410465576947727656222697377462618144837802880499353482894241619836724437417790955124621937369735120587 | 6668704466240480426866201527085183072348128673087096230561176663346782209726642666305030069849086386839093551218451043424136839553260792449430247182890497 | [
[
11.35019588470459,
0,
0
],
[
0,
9.561304092407227,
0
],
[
0,
0,
17.66147232055664
]
] | [
[
0.2023179978132248,
0.2537370026111603,
17.481088638305664
],
[
0.5698620080947876,
9.47173023223877,
8.795267105102539
],
[
11.25145435333252,
5.218885898590088,
0.19778400659561157
],
[
0.06987500190734863,
4.974967002868652,
8.973739624023438
],
[... | [
true,
true,
true
] | I32 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_2_mp-1180981_elastic_B222_dist03_0_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0856/MD_1231647772709173437930856.json | null | {"materials-project-id": "mp-1180981", "temperature": 420, "hash": "12316477727091734379308560457318771511384816383184262934323150436458000759765868963481831205081585650818927892835003266364058299025570428566263433359899902", "id": "MD_1231647772709173437930856"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1023609509627514498226197 | 10236095096275144982261978854115031635670990347554489742294898168445433861916228540919812813125210041256870310048428523982214815559277312009482400838483178 | 2025-04-16T17:10:24 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -21.629902 | [
[
0.2684323489665985,
0.01965026929974556,
0.012716430239379406
],
[
0.30273735523223877,
0.11126832664012909,
-0.0016588600119575858
],
[
0.2675439715385437,
0.05220669135451317,
-0.019684720784425735
],
[
0.10821569710969925,
-0.004948209971189499,
-0.00... | [
[
-21.637561798095703,
0.9658679962158203,
0.005504999775439501
],
[
0.9658679962158203,
3.2310791015625,
0.0033539999276399612
],
[
0.005504999775439501,
0.0033539999276399612,
1.961413025856018
]
] | true | null | null | null | null | null | 0.322542 | 0.248624 | null | CO_7858418234577434913892647 | 7858418234577434913892647879622084975762504166382576270454718228574228457325795505298182332677788503054515557700078427606116931452008071251220276900921189 | 113476188604259487547101345774694284071200101107525201348067596650702470817571837140635160591345584734231621399635813405381671340923012030457638648106987 | [
[
5.966651916503906,
-1.7899960279464722,
0
],
[
0,
7.517283916473389,
0
],
[
0,
0,
16.592723846435547
]
] | [
[
0.0030539999715983868,
0.024542000144720078,
16.572505950927734
],
[
0.036896999925374985,
7.498003959655762,
8.295105934143066
],
[
5.9324631690979,
2.012373924255371,
0.01897300034761429
],
[
5.9622650146484375,
1.9929629564285278,
8.310214042663574
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_7_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1067028359900693287807382 | 10670283599006932878073824879468488241022105968351478087575691483205880771024264444989784916065448411273399017048743877117522696157795101432313547691102860 | 2025-04-16T20:13:01 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -46.672287 | [
[
-0.5166431665420532,
-2.43176531791687,
0.3616834878921509
],
[
-0.5061963796615601,
-2.4194624423980713,
0.3616543412208557
],
[
-0.0816083773970604,
-0.9855816960334778,
0.012209449894726276
],
[
-0.10695768147706985,
-0.9990195631980896,
0.00643905019... | [
[
148.38059997558594,
-0.017645999789237976,
0.23857900500297546
],
[
-0.017647000029683113,
199.5622100830078,
-0.07711300253868103
],
[
0.23858100175857544,
-0.07711300253868103,
136.7558135986328
]
] | true | null | null | null | null | null | 2.555557 | 1.745294 | null | CO_2181372823852108463061093 | 2181372823852108463061093611049192811575980719740537798655356364780299280584441093939093429667058667825542251131237987902905114891439180313853159638961759 | 9383671871572886685197412436361012591317765890624212247937924019025599970893140826950546013493327438066547254244319888991952207077581625120731522030503932 | [
[
9.206664085388184,
0,
0
],
[
0,
12.797192573547363,
0
],
[
0,
0,
19.66495704650879
]
] | [
[
1.553320050239563,
12.354103088378906,
1.2676759958267212
],
[
1.5537819862365723,
12.34483814239502,
11.10693359375
],
[
1.5468670129776,
9.088812828063965,
1.2199159860610962
],
[
1.551395058631897,
9.083027839660645,
11.051678657531738
],
[
6.... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_0_mp-23153_elastic_B222_dist03_3_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3170/MD_5667758091971450495693170.json | null | {"materials-project-id": "mp-23153", "temperature": 105, "hash": "5667758091971450495693170744432283119764234280044477759801932042943588727479069638107904638582965496369467634446877084093007078093448477443206969893418484", "id": "MD_5667758091971450495693170"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1067073202812600746172144 | 10670732028126007461721443145287318905860197346084924749278487984030291316969099737007063620101367693451117532888732762472978284443040612865388228175690460 | 2025-04-16T18:40:35 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -22.206297 | [
[
0.01702664978802204,
0.022974390536546707,
0.04165387898683548
],
[
-0.05517541989684105,
0.034848570823669434,
-0.0029935899656265974
],
[
0.4299708306789398,
-0.023367000743746758,
-0.002082299906760454
],
[
-0.2421184629201889,
-0.030486319214105606,
... | [
[
9.440103530883789,
-0.20063699781894684,
0.17300400137901306
],
[
-0.20063699781894684,
-3.6110610961914062,
0.012399000115692616
],
[
0.17300400137901306,
0.012399000115692616,
1.3939690589904785
]
] | true | null | null | null | null | null | 0.582988 | 0.304969 | null | CO_1032525715741597992501429 | 10325257157415979925014298446752693103526057711581306545839059514645503748843943307435691937773185332163664044403235907232853861701329230471581048406699704 | 922883140148183357578970421512162871369609635007425107271681416835928183899169604295071568422884890940205113380624054187206264496933405073484573947974166 | [
[
5.966651916503906,
0,
0
],
[
0,
7.517283916473389,
0
],
[
4.977817058563232,
0,
16.592723846435547
]
] | [
[
4.978404998779297,
0.059119001030921936,
16.54422378540039
],
[
6.048905849456787,
7.468915939331055,
8.293257713317871
],
[
5.885593891143799,
3.863387107849121,
0.046376001089811325
],
[
5.945316791534424,
3.816204071044922,
8.330301284790039
],
[
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_420_1_mp-639751_elastic_B222_dist03_10_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0608/MD_1312097923760100290530608.json | null | {"materials-project-id": "mp-639751", "temperature": 420, "hash": "13120979237601002905306087080205202954011535274103150715414137707759543735647791397537382028099452250036727906488926541088669541339555641570710997891901171", "id": "MD_1312097923760100290530608"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1066280384201901840128398 | 10662803842019018401283981722152786349512912536122134494299271056327315456792392031145759315195421248829382697595624867312995236706746540381575815776827298 | 2025-04-16T16:30:42 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -10.786256 | [
[
0.08698250353336334,
0.08450420200824738,
0.27548396587371826
],
[
-0.016775580123066902,
0.005803630221635103,
-0.003725860035046935
],
[
-0.0811043530702591,
0.25537338852882385,
0.08594498783349991
],
[
0.006724790204316378,
-0.0018581600161269307,
-0... | [
[
34.750423431396484,
20.622846603393555,
-20.776357650756836
],
[
20.622848510742188,
34.61245346069336,
-20.715557098388672
],
[
-20.776357650756836,
-20.715559005737305,
34.94622039794922
]
] | true | null | null | null | null | null | 15.964617 | 3.701622 | null | CO_1083579659592487243110770 | 10835796595924872431107708387322483291060771619991891163507625529303709413434258403178688705690556978474397331227559038930921633300768784355654315075284956 | 851904029260603314802637007020790721099547746761264480501380832221429048590066000275211714876783294469014172624059691705020950366941760194373672642427415 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
2.070249080657959,
2.0723180770874023,
2.069490909576416
],
[
4.142775058746338,
8.2784423828125,
0.00022899999748915434
],
[
6.20670223236084,
2.074457883834839,
2.0721559524536133
],
[
8.27945613861084,
4.1420722007751465,
0.0014860000228509307
],
... | [
true,
true,
true
] | I17 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_4_mp-684663_interstitials_BCC2_db111_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8107/MD_1545835760503329540808107.json | null | {"materials-project-id": "mp-684663", "hash": "154583576050332954080810780869531351397745028842662713331716072333886724095228214720357090372294517229466803110229253842441597637030686025269611168386177", "id": "MD_1545835760503329540808107"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1023939375034556314017164 | 10239393750345563140171649697429025850214204925370270462632386886580048799373469571731762710149257263303837085226764974230942140692948767406177355719742114 | 2025-04-16T21:51:00 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -20.331095 | [
[
0.011281209997832775,
-0.2521075904369354,
0.6537116169929504
],
[
-0.03703026846051216,
-0.136606365442276,
0.5723586082458496
],
[
0.03230512887239456,
0.5774070620536804,
-0.2461622953414917
],
[
-0.0014988200273364782,
0.49488815665245056,
-0.2166610... | [
[
-16.078149795532227,
-0.14136099815368652,
0.02410300076007843
],
[
-0.14136099815368652,
13.284351348876953,
5.15456485748291
],
[
0.02410300076007843,
5.15456485748291,
3.66395902633667
]
] | true | null | null | null | null | null | 0.839858 | 0.647524 | null | CO_2651375890858820478835170 | 265137589085882047883517064663871476139120334472627813803890529199940174055541460285924696992325701149504232702913845112455459918403288741030855179551290 | 9989417174225438634998110619124364914358640713599808044046357092616204048152289655345128045481516057433906707276330101084252227951875659321050467929556329 | [
[
6.469823837280273,
0,
0
],
[
0,
6.469823837280273,
-1.9409470558166504
],
[
0,
0,
17.059232711791992
]
] | [
[
0.010122999548912048,
0.1629280000925064,
0.14393800497055054
],
[
0.04569099843502045,
0.11039800196886063,
8.710352897644043
],
[
6.444440841674805,
3.3380188941955566,
0.011417999863624573
],
[
6.442160129547119,
3.3091089725494385,
8.527162551879883
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter0_105_3_mp-601148_elastic_B222_dist03_9_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2193/MD_1280003686627844399572193.json | null | {"materials-project-id": "mp-601148", "temperature": 105, "hash": "12800036866278443995721931009531354803761526735055280099577145938983307365581592510908862296231973999990839786776363524223659708857272545862223205224889930", "id": "MD_1280003686627844399572193"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1066553678573473426067304 | 10665536785734734260673042652671372393031514047141584808105066066551673716077972565408482126641466152826113951951049779187257155150657456136917178543473972 | 2025-04-16T17:32:46 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -97.038544 | [
[
-0.0477789081633091,
-0.016960730776190758,
0.07443272322416306
],
[
-0.07272110134363174,
0.011693079955875874,
0.027383700013160706
],
[
0.12956537306308746,
-0.013713539578020573,
-0.15633027255535126
],
[
-0.0023703600745648146,
-0.01296808011829853,
... | [
[
-0.18858499825000763,
0.013062999583780766,
0.5791490077972412
],
[
0.013062999583780766,
0.0556039996445179,
0.09970899671316147
],
[
0.57914799451828,
0.09971500188112259,
0.7298340201377869
]
] | true | null | null | null | null | null | 0.249223 | 0.112221 | null | CO_6092727384472235958389445 | 6092727384472235958389445083416869898594033087135900223524822593783556171712777915431434732479795150269296752177525069746019344277814430082934353917865777 | 5593588364682322472213778253454837766726151299546894050236236618799040813125673126519499128552367655319049442395406058772657343203016284996611746792689313 | [
[
9.206664085388184,
0,
0
],
[
0,
18.28170394897461,
-5.484510898590088
],
[
0,
0,
19.66495704650879
]
] | [
[
1.572443962097168,
0.01600000075995922,
1.1903380155563354
],
[
1.5948879718780518,
18.26833152770996,
5.550796031951904
],
[
1.5484540462493896,
9.169568061828613,
1.2154159545898438
],
[
1.568037986755371,
9.156704902648926,
11.045151710510254
],
[... | [
true,
true,
true
] | I64 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter2_0_mp-23153_elastic_B222_dist03_9_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1447/MD_4296587622033974276681447.json | null | {"materials-project-id": "mp-23153", "hash": "4296587622033974276681447691913973803644278828475557813089295518527632618355450076702930904731826064635258139944650056751491135668844860087896057758803412", "id": "MD_4296587622033974276681447"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1024057800485695588469024 | 10240578004856955884690248834419890638440049462381238660941923258393987172756619533611906944874036868405024464427415198613260235382678346576263519632924677 | 2025-04-16T17:20:25 | DS_gc1y80tpyylb_0 | 1 | VASP | DFT-PBE | -15.814624 | [
[
-0.23365746438503265,
-0.27454179525375366,
0.48039355874061584
],
[
-0.5322920680046082,
-0.43275755643844604,
-0.775469183921814
],
[
0.7988855242729187,
-0.1639481782913208,
0.4922400116920471
],
[
-0.9190230369567871,
-0.1957925260066986,
-0.06265404... | [
[
23.958728790283203,
0.4305979907512665,
2.0165939331054688
],
[
0.4305979907512665,
24.356304168701172,
-0.41755199432373047
],
[
2.0165939331054688,
-0.41755199432373047,
21.617883682250977
]
] | true | null | null | null | null | null | 1.490024 | 0.924582 | null | CO_4019093395055014935309139 | 401909339505501493530913992513397869710384143764872062337572967907839098720419050485446559644155913412021829255300719886726244993232135962802156547190193 | 10407503860510439107044884942371929192820077202528881563450075299550663774923397376095966556513188725946113998919302481837101146080909794569127799049532447 | [
[
8.289015769958496,
0,
0
],
[
0,
8.289015769958496,
0
],
[
2.4867050647735596,
0,
8.289015769958496
]
] | [
[
2.5024309158325195,
1.555237054824829,
6.8109450340271
],
[
9.447580337524414,
7.3960747718811035,
5.091700077056885
],
[
1.0062659978866577,
4.369011878967285,
0.13695600628852844
],
[
8.991419792175293,
4.6382551193237305,
6.826756954193115
],
[
... | [
true,
true,
true
] | I16 | I | A | [
"I"
] | [
1
] | [
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"I_iter_all_I_iter3_4_mp-684663_elastic_B222_dist03_10_420_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1424/MD_4170555091941978862451424.json | null | {"materials-project-id": "mp-684663", "temperature": 420, "hash": "4170555091941978862451424528965524736424465243383325735310452803781037184808115795891509969419327351946586810094376984893915611549949730100225049704052069", "id": "MD_4170555091941978862451424"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.