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_3529989681415496467493012 | 3529989681415496467493012106684580098035122931256420404194390882017977433894491801545468733029137997100545638003590000427538229493529745374517134892736203 | 2025-04-16T16:49:48 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.494456 | null | null | null | null | CO_1225861005168701996553504 | 1225861005168701996553504558373855399993310862834581112778206925518707860578652808912250207359546697557219386079477266215950359686640578253737759510024977 | 2413672871981822888446660448223115190678929514310731244125742494379506356383213553630724954506191855303396440676674718004403340375640942440107314603959801 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | ORu12Zr4 | ORu12Zr4 | A12B4C | [
"O",
"Ru",
"Zr"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
44,
44,
44,
44,
44,
44,
44,
44,
40,
40,
40,
40,
44,
44,
44,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_346"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8781/MD_1045397076236757869408781.json | null | {"id": "MD_1045397076236757869408781", "hash": "10453970762367578694087814931249160740381588792366559562761291021411187139097374444109573975031071825999052374819210245721558287419403170368493924735123756"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_3543318781114204145822763 | 3543318781114204145822763920499923241472920295644688056394019667306097287376888472036482095709659835576193414744069959375749169813266494426353000716012338 | 2025-04-16T18:31:03 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.493546 | null | null | null | null | CO_7256769266586237986806311 | 7256769266586237986806311007225452875917976917678913928480320878219116416686306413114362507120839885771495163489960515247843726961369128767310662193876356 | 1364264953217152920990357421618050799152754683466097829948293762787987291732799169378860841697115606444867476113071039755620345424394589210969288851527382 | [
[
5.797070305833442,
0,
0
],
[
-2.898535152916721,
5.0204101523761855,
0
],
[
0,
0,
22.099932126165974
]
] | [
[
0,
0,
7.5
],
[
2.898535152916721,
0,
7.499999999999999
],
[
1.4492675764583605,
2.5102050761880927,
7.499999999999999
],
[
-1.4492675764583605,
2.5102050761880927,
7.5
],
[
2.898535152916721,
1.6734700507920617,
9.866644042055325
],
[... | [
true,
true,
true
] | Ag12OPt4 | Ag12OPt4 | A12B4C | [
"Ag",
"O",
"Pt"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
47,
47,
47,
78,
47,
47,
47,
78,
47,
47,
47,
78,
47,
47,
47,
78,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_541"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0350/MD_9143398991525351489880350.json | null | {"id": "MD_9143398991525351489880350", "hash": "9143398991525351489880350003791121498182617099664848083173468529415869923153893117819038855450404272630139877345098168776755828306927409739355375859945591"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4011797229682764071494098 | 4011797229682764071494098352043517698256247937469760719062275489271705685570286497924217869459427996106948068889456979737438048117609160673836820850701724 | 2025-04-16T20:12:06 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.18796 | null | null | null | null | CO_9206549796430638981494368 | 9206549796430638981494368301777508532187427982652552547784809867993827648775450774928851554736744215392540649499953257721466080909892491797040801726374046 | 11266152733098330397916320090521037827229762942798493242874655887332142406801044688501992818036701691295070242256254071988207860845273248921355069934634559 | [
[
5.393010292591081,
0,
0
],
[
2.6965051462955403,
4.670483916254824,
0
],
[
0,
0,
21.60506169721298
]
] | [
[
0,
0,
7.5
],
[
2.6965051462955403,
0,
7.5
],
[
1.3482525731477701,
2.335241958127412,
7.5
],
[
4.044757719443311,
2.335241958127412,
7.5
],
[
1.3482525731477701,
0.7784139860424706,
9.701687232404327
],
[
4.04475771944331,
0.7... | [
true,
true,
true
] | Mo4OV12 | Mo4OV12 | A12B4C | [
"Mo",
"O",
"V"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
42,
42,
42,
42,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_38"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5594/MD_7023064132132655172225594.json | null | {"id": "MD_7023064132132655172225594", "hash": "7023064132132655172225594256802125741356866010438056916640381048294904473945989117229860032842214417861982524627485166642130316257090515944869980627426508"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4023859030002338241469260 | 4023859030002338241469260229941748839443227907537746931321364284644870866957711234025663001104678746269625439990995433566957660186373856660428968645973423 | 2025-04-16T17:39:46 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.910199 | null | null | null | null | CO_3369681801177352010071475 | 3369681801177352010071475481655554664642031595650736153574770422568840526953219947972398259781590799051786394761284825545346393046338323764253610342619062 | 6761040251697473365644260106596918744063485464504931548483920307703150022844620215869654235600038304769044214969945372760212088611198549167873729037872384 | [
[
5.789729553604635,
0,
0
],
[
-2.8948647768023177,
5.014052874463152,
0
],
[
0,
0,
22.09094157752159
]
] | [
[
0,
0,
7.500000000000002
],
[
2.8948647768023177,
0,
7.500000000000001
],
[
1.4474323884011588,
2.507026437231576,
7.500000000000001
],
[
-1.4474323884011588,
2.507026437231576,
7.500000000000002
],
[
2.8948647768023177,
1.6713509581543842,
... | [
true,
true,
true
] | Au12ORh4 | Au12ORh4 | A12B4C | [
"Au",
"O",
"Rh"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
79,
79,
79,
45,
79,
79,
79,
45,
79,
79,
79,
45,
79,
79,
79,
45,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_551"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9997/MD_4110414654760870664709997.json | null | {"id": "MD_4110414654760870664709997", "hash": "411041465476087066470999793920735532698676050424838324151970578982890007383215847220064753905616625358952834802980337244166604849572811361947260014464714"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4049803828961750322814906 | 404980382896175032281490613618793319906376910633816511852924530907310400647785158834910572561922083121735458917590605570895194059707867854352337380478169 | 2025-04-16T18:04:40 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.613795 | null | null | null | null | CO_5500358564049158968053284 | 5500358564049158968053284482906852937980814876897133254957991522679235165414986180201755153507906164784798910140307277764460125940545499403577886298294098 | 6674385548326655019086694808905071173166514873107735430749420225965450023540170362022979378648475400057800493173843924759118221062618336762915657560947632 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | OPt4Ru12 | OPt4Ru12 | A12B4C | [
"O",
"Pt",
"Ru"
] | [
0.058823529411764705,
0.23529411764705882,
0.7058823529411765
] | [
44,
44,
44,
44,
44,
44,
44,
44,
78,
78,
78,
78,
44,
44,
44,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_340"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3424/MD_3820665716350744602213424.json | null | {"id": "MD_3820665716350744602213424", "hash": "3820665716350744602213424799405999497293748241509214571402069293407576941684232062578984380232121049599741547630919597196660310591789736496190346183862337"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4020877950971777539628731 | 4020877950971777539628731357973963203187576027960124262959971570147674390460342458080147783192770629962699011583433330805869247675817456690780518642681474 | 2025-04-17T18:26:41 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.263951 | null | null | null | null | CO_2804168889460884700313872 | 2804168889460884700313872977075937277027727124438660188298448076391179226065426679547817244304731167938668539132094347040112097075374181932240967450807096 | 3367926105122478214651660918349518603356470347422588949608435318029415163164370645274075583912552610073998097651956527182088148997910129616883946544984378 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | OPt12Zr4 | OPt12Zr4 | A12B4C | [
"O",
"Pt",
"Zr"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
78,
78,
78,
78,
78,
78,
78,
78,
40,
40,
40,
40,
78,
78,
78,
78,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_297"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2663/MD_4035493112744512098992663.json | null | {"id": "MD_4035493112744512098992663", "hash": "4035493112744512098992663551882109425058202246970395698205788866077431579943263330771259615826991316603281382427015480153901685986588607194398432782528850"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4033302098890123900916391 | 4033302098890123900916391470457055990283634489401075272648816693894258781264554426818776449391632417770000657186723928360862946979877190863836291495180323 | 2025-04-16T16:25:16 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.951943 | null | null | null | null | CO_2646510152026776121475157 | 2646510152026776121475157565680910764602737067927707485409343782420704165564856064620717868442054781531095263582472442055357050711434563117830483599334023 | 9247634729081806333918011701967815932828989993666809529305427175435525800902300130396449154898241802899957163271099180068699819031704723285665232116844244 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | Au12Cd4O | Au12Cd4O | A12B4C | [
"Au",
"Cd",
"O"
] | [
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
] | [
79,
79,
79,
79,
79,
79,
79,
79,
48,
48,
48,
48,
79,
79,
79,
79,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_183"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3165/MD_9573017640917824020903165.json | null | {"id": "MD_9573017640917824020903165", "hash": "9573017640917824020903165393097853288801777031218374046501861854073397458841951914419320743359589093461903955475601125817905805282253423530740884943550322"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4051344635020368943605712 | 4051344635020368943605712549721056869841766100801804379416754040920236632686501544042780812498708348352332249527419854160988254843758390097164858313239741 | 2025-04-16T18:06:12 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.507044 | null | null | null | null | CO_6622975075536102522992849 | 6622975075536102522992849664359990426871587591221257506271288452827631484994694653506929087934976261080472652059529309027481256309915009500449810665136079 | 7048942041744118398450180794733912346984970022665612455366019402935358107708352198566985343956634169924029910722725139971346925890098895730892162767604622 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | Cr4Ir12O | Cr4Ir12O | A12B4C | [
"Cr",
"Ir",
"O"
] | [
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
24,
24,
24,
24,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_9"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7655/MD_3340242444814935200027655.json | null | {"id": "MD_3340242444814935200027655", "hash": "3340242444814935200027655008643417857697722642427742601124203301873024280087798841808098384927351145785748644464848305231325347298307294965910504983750024"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4047691125104739723068785 | 4047691125104739723068785978039549087823927844107931640085107208939448318832475959740988140877600853905249669455166544059193601945454782955007011662751110 | 2025-04-16T17:56:28 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.329108 | null | null | null | null | CO_8594045216446808797734515 | 8594045216446808797734515145537589061951071806718385051726975763461983180954523414695094227244826826587631327153026060516709223639879428516498360154006150 | 6614418532720322466167273612663187627368105093720509171584259544415966751194121177836878541996987358493529290979699432384044693387940016621609929387275995 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | OPt14V2 | OPt14V2 | A14B2C | [
"O",
"Pt",
"V"
] | [
0.058823529411764705,
0.8235294117647058,
0.11764705882352941
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
23,
23,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_154"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1962/MD_1184872954796165961731962.json | null | {"id": "MD_1184872954796165961731962", "hash": "11848729547961659617319627840108215451690076054027081087025906955341725769591303579558379716147920931885351486123289492429216920612621967978475194084841616"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4103717522314880257174586 | 4103717522314880257174586540815641458439084784891602961347210232927329126542501260994968441626746144007036786007566496394928226567624408596465073379536877 | 2025-04-16T21:12:08 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.832517 | null | null | null | null | CO_1301207600121832535517706 | 13012076001218325355177064331129381956396850123585216243841383389968502311668932909726707767935558592000926499064501880736847350705906739666033900871282462 | 13286372493690979635556901685006098836807111203568688566594068916810082625725682731458596453469073773439091812576324572702962200916331727857154817534670983 | [
[
5.475064539507846,
0,
0
],
[
-2.737532269753923,
4.7415449785731445,
0
],
[
0,
0,
21.70555721530019
]
] | [
[
0,
0,
7.500000000000001
],
[
2.737532269753923,
0,
7.500000000000001
],
[
1.3687661348769617,
2.370772489286572,
7.500000000000001
],
[
-1.3687661348769613,
2.370772489286572,
7.500000000000001
],
[
2.737532269753923,
1.5805149928577147,
... | [
true,
true,
true
] | Ir12ORu4 | Ir12ORu4 | A12B4C | [
"Ir",
"O",
"Ru"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
77,
77,
77,
44,
77,
77,
77,
44,
77,
77,
77,
44,
77,
77,
77,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_612"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0993/MD_1137684257160839282150993.json | null | {"id": "MD_1137684257160839282150993", "hash": "11376842571608392821509931668014088997150067215847277659975086116245017438242079729179362663275711531028231383820452411795395197798223620003360690141362395"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4091950311153027055928724 | 4091950311153027055928724584358200125713681740147430641445392879717993743074229078665516799224765553100788096261414470444622647725174296302562081981152247 | 2025-04-16T21:37:17 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.143214 | null | null | null | null | CO_1212069958614952443644255 | 12120699586149524436442553516053676510517434172437269225951867782364598788990541613264059687638651072238333701914309241988665017157647183898214943831791937 | 4298332412645543953793428733509648781232448009340593768496648430457536955968534042128933713661827732462350181676363897941599265248493702923014232376072359 | [
[
5.503837659722956,
0,
0
],
[
2.751918829861478,
4.766463231625573,
0
],
[
0,
0,
21.740796946717573
]
] | [
[
0,
0,
7.500000000000001
],
[
2.751918829861478,
0,
7.500000000000001
],
[
1.375959414930739,
2.3832316158127864,
7.500000000000001
],
[
4.1278782447922175,
2.3832316158127864,
7.500000000000001
],
[
1.375959414930739,
0.7944105386042621,
... | [
true,
true,
true
] | OPt4Re12 | OPt4Re12 | A12B4C | [
"O",
"Pt",
"Re"
] | [
0.058823529411764705,
0.23529411764705882,
0.7058823529411765
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
78,
78,
78,
78,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_70"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7058/MD_1208702498640810985437058.json | null | {"id": "MD_1208702498640810985437058", "hash": "12087024986408109854370584076763275405056547192461356025960002085339388809325234512559821740070997670242676934725297015903235541766940234682394048355889900"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4114317417636833635829479 | 4114317417636833635829479532439300511903803779763311084527787255291305471123721141038106524520959962041316308828628039309749393053683052940736439509851399 | 2025-04-16T16:46:19 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.379795 | null | null | null | null | CO_3318726033815938016578956 | 3318726033815938016578956106482261852151645189504758341444066051277617749275274158012874867355048398302592025594797680440844092953955326335589751162330060 | 8503191667313770675522475052139131460744035090717904105303847816551986769473489467168075317510014260012675417280015400498114827653433468047102110820806970 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | ORe4W12 | ORe4W12 | A12B4C | [
"O",
"Re",
"W"
] | [
0.058823529411764705,
0.23529411764705882,
0.7058823529411765
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
75,
75,
75,
75,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_77"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5628/MD_8547570119679847757095628.json | null | {"id": "MD_8547570119679847757095628", "hash": "8547570119679847757095628354995303939811224871401122140049651367258798603333130873763107657476825871282685002489578886464802747577812725936829682239909566"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4106227570466855809352430 | 4106227570466855809352430388226745560324632624702088649546958444902333305459880442876618585120277638172085913080499724954180246342724344666893664085409589 | 2025-04-16T19:57:31 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.8781 | null | null | null | null | CO_7543098419532810949105588 | 7543098419532810949105588653474139962702337189213475242755030671491743460046885166457850122224563055009945069327172734143475491052097266358053510946056414 | 3534431490591250214883346661365074515799039993565867289905746697745286478400002075449388646538168252316075132819892124221642340928277776196989374190870576 | [
[
5.451146562647802,
0,
0
],
[
-2.7255732813239013,
4.720831403005217,
0
],
[
0,
0,
21.676263795806783
]
] | [
[
0,
0,
7.5
],
[
2.7255732813239013,
1.1102230246251565e-16,
7.5
],
[
1.3627866406619507,
2.3604157015026086,
7.5
],
[
-1.3627866406619507,
2.3604157015026086,
7.5
],
[
2.7255732813239013,
1.573610467668406,
9.725421265268928
],
[
1... | [
true,
true,
true
] | Ir3ORh13 | Ir3ORh13 | A13B3C | [
"Ir",
"O",
"Rh"
] | [
0.17647058823529413,
0.058823529411764705,
0.7647058823529411
] | [
45,
45,
45,
77,
45,
45,
45,
77,
45,
45,
45,
77,
45,
45,
45,
45,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_489"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9465/MD_1183834410509480295789465.json | null | {"id": "MD_1183834410509480295789465", "hash": "11838344105094802957894658067148983158576804802826885324001454570962637272816403918822294890110869423581329744815135268001249127374131443296035775963777137"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4131299459624999990358687 | 4131299459624999990358687144984219739707881092525902684907916839647723830132184744680175447282655377379579240746384427934080007868202020644088237093907636 | 2025-04-16T15:14:03 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.086394 | null | null | null | null | CO_1786444204566910360142825 | 1786444204566910360142825543468650392232899662181137493572648482176064421374731783709992754630725362339305351391161908992747669774183751765474637000902006 | 1095777957448606577456072866728849443002296336474544060747274431912611106304841108319007043349632599696249327335769032179241921159139918146603185661294032 | [
[
5.583507403344235,
0,
0
],
[
2.7917537016721177,
4.835459253514593,
0
],
[
0,
0,
21.83837205662282
]
] | [
[
0,
0,
7.5
],
[
2.7917537016721177,
0,
7.5
],
[
1.3958768508360588,
2.4177296267572963,
7.5
],
[
4.1876305525081765,
2.4177296267572963,
7.5
],
[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
],
[
4.1876305525081765,
... | [
true,
true,
true
] | OPd12Y4 | OPd12Y4 | A12B4C | [
"O",
"Pd",
"Y"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
46,
46,
46,
46,
46,
46,
46,
46,
39,
39,
39,
39,
46,
46,
46,
46,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_277"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5199/MD_1039154132190651180525199.json | null | {"id": "MD_1039154132190651180525199", "hash": "10391541321906511805251996487313644015725521158244303012425978072740985408486346944849327454016961949083688561412073664870597843940129251669416012140666174"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4133016014878286608621487 | 4133016014878286608621487648149333191510220895003696829515472465531612658812460076358100283235618246636657538008825725858802898496861175820815478881623509 | 2025-04-16T17:47:40 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -5.866594 | null | null | null | null | CO_2964258807256724412901839 | 2964258807256724412901839383282347630886563036563413833268414167660391206516512012519204212314741218732223330536653855169763301158961492338145452605685158 | 2057404524371219247616978666916224784813816621707759060096627270765698560343662554550167437911093308167212835549562517171217230177769931203887228866809908 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | OPt14Ti2 | OPt14Ti2 | A14B2C | [
"O",
"Pt",
"Ti"
] | [
0.058823529411764705,
0.8235294117647058,
0.11764705882352941
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
22,
22,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_171"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5135/MD_3538146476333134435015135.json | null | {"id": "MD_3538146476333134435015135", "hash": "3538146476333134435015135618760365458658037443410352141264953060577505389432094844636523905673423755488704748455597562065423569105072202568237807412596499"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4120880593450399695185660 | 4120880593450399695185660446625897342567519284612773615519203524602405923349506625916318238776469127482144673105165233501466062330071283844609926348429644 | 2025-04-16T21:56:50 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.412741 | null | null | null | null | CO_1005120286881245965647099 | 10051202868812459656470992540372244203328939121603672076731982575602772231651443851507864036094967208430351216680847938711905675402120571221854488625192722 | 3427662631925372228576407489637579520049903365051083784880664544305158657017917396150430562551401587277937752180660080131743882873919415304264921651682052 | [
[
5.4765902129403505,
0,
0
],
[
-2.7382951064701753,
4.742866250523572,
0
],
[
0,
0,
21.707425776012066
]
] | [
[
0,
0,
7.500000000000003
],
[
2.7382951064701753,
0,
7.500000000000002
],
[
1.3691475532350876,
2.371433125261786,
7.500000000000002
],
[
-1.3691475532350876,
2.371433125261786,
7.500000000000003
],
[
2.7382951064701753,
1.5809554168411906,
... | [
true,
true,
true
] | Mo4ORh12 | Mo4ORh12 | A12B4C | [
"Mo",
"O",
"Rh"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
45,
45,
45,
42,
45,
45,
45,
42,
45,
45,
45,
42,
45,
45,
45,
42,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_733"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9238/MD_1267438385376422770389238.json | null | {"id": "MD_1267438385376422770389238", "hash": "12674383853764227703892383662617438457143756657562442509233365259480835390142719673023412438023676700561320707297745150064704057244610923310802507986950781"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4116698702482887514159386 | 4116698702482887514159386748576487115087110900828770242272464695970358292532459507792798327098033014655410364442804909949251796775332663082339709732143470 | 2025-04-17T17:45:49 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.290932 | null | null | null | null | CO_4270096038883030281209882 | 4270096038883030281209882675270145013149540943089294380137975171319191865991801297365785586260092331496669067548277039738667085893213430246876917232645123 | 10973110120071723819919334399636505509936597997358727901711457205408740790227862265822877962392056944986191531974771931722759511349159030008102448742568827 | [
[
5.41030951920785,
0,
0
],
[
-2.705154759603925,
4.68546548597077,
0
],
[
0,
0,
21.626248836290912
]
] | [
[
0,
0,
7.5
],
[
2.705154759603925,
3.3306690738754696e-16,
7.500000000000001
],
[
1.3525773798019622,
2.3427327429853855,
7.500000000000001
],
[
-1.3525773798019625,
2.342732742985385,
7.5
],
[
2.7051547596039245,
1.5618218286569239,
9.708... | [
true,
true,
true
] | Cu3ORe13 | Cu3ORe13 | A13B3C | [
"Cu",
"O",
"Re"
] | [
0.17647058823529413,
0.058823529411764705,
0.7647058823529411
] | [
75,
75,
75,
29,
75,
75,
75,
29,
75,
75,
75,
29,
75,
75,
75,
75,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_465"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5331/MD_3460203086850687898505331.json | null | {"id": "MD_3460203086850687898505331", "hash": "3460203086850687898505331808468865252365242099245324646910607183509785309041248606035061155523202588141562541781280221462552483056454930608210206556739171"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4156601222028220717125263 | 4156601222028220717125263388611124253852860555505784616821966754799085588711656145042798738392567531809326668050410153395874809886875272518456212041094301 | 2025-04-16T17:11:48 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.913701 | null | null | null | null | CO_6512348931809806869250391 | 6512348931809806869250391425047924772068318486975978785478238882950114960785596488459196662490327131406843884776321875846531242515762898078126766467360956 | 5186105474059988269001073113700642921492671177241960257819677357047310848968295102856256659331680431238993511399847622847564681095644774143700801986317612 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | Cu4ORh12 | Cu4ORh12 | A12B4C | [
"Cu",
"O",
"Rh"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
45,
45,
45,
45,
45,
45,
45,
45,
29,
29,
29,
29,
45,
45,
45,
45,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_307"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7829/MD_8073296956120113420107829.json | null | {"id": "MD_8073296956120113420107829", "hash": "8073296956120113420107829640486296909646144895990888389341175053414502585523741070959236227936692706725021577464335363170740907047419761079731637925716583"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4174039916763462802017116 | 4174039916763462802017116363915733033988841493214806443871744828945295756121889885644803354233680928297617992487036337171466769131583915314617458309933692 | 2025-04-16T17:45:47 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.836138 | null | null | null | null | CO_4650160004086113668375784 | 4650160004086113668375784055420790621835688102089348677594255485535126657073414031590414669643615762983131399612316011247932535745413976213207555698575835 | 4040915591937961273020584827823158425164043907131601028425779812913773956891412274822336342031610717351181964337371473708753831240118164638430774464253641 | [
[
5.43710350357356,
0,
0
],
[
-2.71855175178678,
4.708669757100078,
0
],
[
0,
0,
21.659064631226958
]
] | [
[
0,
0,
7.5
],
[
2.71855175178678,
1.1102230246251565e-16,
7.5
],
[
1.3592758758933896,
2.354334878550039,
7.5
],
[
-1.35927587589339,
2.354334878550039,
7.5
],
[
2.718551751786779,
1.5695565857000262,
9.719688210408986
],
[
0,
... | [
true,
true,
true
] | ORh13Ru3 | ORh13Ru3 | A13B3C | [
"O",
"Rh",
"Ru"
] | [
0.058823529411764705,
0.7647058823529411,
0.17647058823529413
] | [
45,
45,
45,
44,
45,
45,
45,
44,
45,
45,
45,
44,
45,
45,
45,
45,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_497"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2220/MD_1192888821968781242672220.json | null | {"id": "MD_1192888821968781242672220", "hash": "11928888219687812426722205461619098717362639879907926225348781815269243977733378459706065066013708108443319878245046881690098653001325690952500991839366492"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4205296508787268397212440 | 420529650878726839721244020277956736441171538508837436642399205629925249337365712297093806877992535271200982068134033733863921651952596071167300272159573 | 2025-04-16T20:42:25 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.924459 | null | null | null | null | CO_8988524207927424616863406 | 8988524207927424616863406551539881016654424429865599870687792999979202618133558788114957045349209639107524751337024753407280138015269950775325711762463216 | 7338596714639099460034402342441410411742143623507049786233223605765388645427279596990749482681091321510189854424314303851685539285562276487951617771170349 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322945,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | Ni12ORh4 | Ni12ORh4 | A12B4C | [
"Ni",
"O",
"Rh"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
28,
28,
28,
28,
28,
28,
28,
28,
45,
45,
45,
45,
28,
28,
28,
28,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_240"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8920/MD_4916100539531827059788920.json | null | {"id": "MD_4916100539531827059788920", "hash": "4916100539531827059788920805914289409034635500230250364663427280669080013417540325733356792493204872254119510636662081428796605020435784295641860427962574"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4230395100956907109620573 | 4230395100956907109620573385365632104965108714747877598884052624980777832680863558768537144768179884321650972507050008747221083250445734603991366447378338 | 2025-04-16T21:12:41 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -5.582222 | null | null | null | null | CO_1572098385941606749095626 | 1572098385941606749095626355776965884321876383393003229371286239421446101075956701093432271869638167221230494326381120118888014152816368606765488217457527 | 6275801840681265520109659410005754190953335664544635177482284259484775486076655645233442927570736775057984767635850436735085572996564720967457995000601368 | [
[
5.430258928639802,
0,
0
],
[
2.715129464319901,
4.702742181329337,
0
],
[
0,
0,
21.650681773179983
]
] | [
[
0,
0,
7.500000000000001
],
[
2.715129464319901,
0,
7.500000000000001
],
[
1.3575647321599504,
2.3513710906646685,
7.500000000000001
],
[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | Cr2OOs14 | Cr2OOs14 | A14B2C | [
"Cr",
"O",
"Os"
] | [
0.11764705882352941,
0.058823529411764705,
0.8235294117647058
] | [
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
24,
24,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_139"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4019/MD_7680212814361634924074019.json | null | {"id": "MD_7680212814361634924074019", "hash": "7680212814361634924074019480495021490437046627505712737502796058140474098467229060256076889400742343723484744363824709028041907930435456686478782310844494"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4219512340735945562158705 | 4219512340735945562158705060427154705325737785166400086172923393643466471180665322486905102676731815337731836490160393699680990582871704782598424733919725 | 2025-04-16T18:21:17 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.546663 | null | null | null | null | CO_4236086466133409643841431 | 4236086466133409643841431188901137965587933969443050078932766512270705581524012118732942687322350644500805943979654897586603102215634020584316543786551298 | 6616103958783936565545553267465348891180833169311335252949895474262849012151977714339374700774829056411862956018843391594829046997035176114928364442347555 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | OSc4W12 | OSc4W12 | A12B4C | [
"O",
"Sc",
"W"
] | [
0.058823529411764705,
0.23529411764705882,
0.7058823529411765
] | [
74,
74,
74,
74,
74,
74,
74,
74,
21,
21,
21,
21,
74,
74,
74,
74,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_365"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3511/MD_1244527959855339375433511.json | null | {"id": "MD_1244527959855339375433511", "hash": "12445279598553393754335117902782236992461698149992807135001576590221153524040691822578239298881655573868659785523007803366652288950536898086568971165134652"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4266738744701717714933708 | 4266738744701717714933708656351032780710985497181918119534869017870063086538897710169979259109393270181750167676062133456187193268749019969902922069638735 | 2025-04-16T18:47:30 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.306861 | null | null | null | null | CO_3159483889075203900453885 | 3159483889075203900453885195587094300434545435051061173432213157107874225766364787451483748433468353769047293183126000734284731054533665553919192790176096 | 2914745340521877393796349802648787566487158780818938349243834339046465659912166986217219609139633414262791940599040334499108179881394313205647236858230629 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322947,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | Co2Ni14O | Co2Ni14O | A14B2C | [
"Co",
"Ni",
"O"
] | [
0.11764705882352941,
0.8235294117647058,
0.058823529411764705
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_135"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5687/MD_8252648667895558932355687.json | null | {"id": "MD_8252648667895558932355687", "hash": "8252648667895558932355687249774036516727547792203787537799527994164389772531428331900603132570282870914162508740495983153234083011635869419915598747588650"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4248144744247093888780217 | 4248144744247093888780217562791330806376047051005288131550530499667530247746040900437807957563085753426921206112644980654988640825972480020635612405442689 | 2025-04-16T16:29:57 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.956827 | null | null | null | null | CO_3049840452191923858489575 | 3049840452191923858489575273985214068039970218318539298183645627097975577112118088012076082907997290828657207454634278921734865259863989757270780184917390 | 6860696571130814718481207346586312127793132992995442516626791239643716793369021504294368195336060329917926257456806981292756530238465436228657883612955578 | [
[
5.8815161295883795,
0,
0
],
[
2.9407580647941898,
5.093542380991464,
0
],
[
0,
0,
22.203356715720272
]
] | [
[
0,
0,
7.499999999999999
],
[
2.9407580647941898,
0,
7.499999999999999
],
[
1.4703790323970949,
2.546771190495732,
7.499999999999999
],
[
4.411137097191284,
2.546771190495732,
7.499999999999999
],
[
1.4703790323970949,
0.848923730165244,
9... | [
true,
true,
true
] | Ag12ORu4 | Ag12ORu4 | A12B4C | [
"Ag",
"O",
"Ru"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
44,
44,
44,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_87"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7151/MD_7907022089098985955477151.json | null | {"id": "MD_7907022089098985955477151", "hash": "790702208909898595547715117569942447744180656921108783560896211105656233567773883059100657031959077890858410607722668336052672802605369467421848467846797"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4251594365057991450497353 | 4251594365057991450497353154674304191690412866653994118198795127231677004316802028731167055853052100539565790721197160490690815374818603494472957926180342 | 2025-04-16T21:43:25 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -7.354055 | null | null | null | null | CO_2701760196896635232985941 | 2701760196896635232985941475639818476493411467825024465346453615510419208411952300867210196955125770689515218612747361905870537721754877169924704325700133 | 6719371666166017591956509538618276613604228889282537179270341169836673874225142189375375773006478791878023781900027833718247348833842678126669550193758378 | [
[
5.255513040794326,
0,
0
],
[
-2.627756520397163,
4.5514078032482885,
0
],
[
0,
0,
21.436662643244468
]
] | [
[
0,
0,
7.5
],
[
2.627756520397163,
0,
7.5
],
[
1.3138782601985814,
2.2757039016241443,
7.5
],
[
-1.3138782601985814,
2.2757039016241443,
7.5
],
[
2.627756520397163,
1.5171359344160962,
9.645554214414823
],
[
4.440892098500626e-16,
... | [
true,
true,
true
] | Cu12ORe4 | Cu12ORe4 | A12B4C | [
"Cu",
"O",
"Re"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
29,
29,
29,
75,
29,
29,
29,
75,
29,
29,
29,
75,
29,
29,
29,
75,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_580"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7662/MD_7450503499729166211147662.json | null | {"id": "MD_7450503499729166211147662", "hash": "745050349972916621114766276689815629506435459354251352165838587462857146999746851078659399041110222681557546895448882943833639884463098609509279299849863"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4259777283638431671966582 | 4259777283638431671966582870575635712913680678372539503736070641609282808447573015998364133157240293445625712408197236669281924916391755238126064259284863 | 2025-04-16T18:24:08 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -7.76681 | null | null | null | null | CO_3228174453525414314055107 | 322817445352541431405510733589513604505564546787871557166676977337324350735138355571492130539122212405060677280186571323314295246728535869164482241833223 | 3739118620810405645854166011448147482875103902667738901270529408223463454755507384732082965930496493064040088344587932745170738388886068586596835824835703 | [
[
5.589692321204394,
0,
0
],
[
-2.7948461606021966,
4.840815549501812,
0
],
[
0,
0,
21.84594700305203
]
] | [
[
0,
0,
7.5
],
[
2.794846160602197,
0,
7.5
],
[
1.3974230803010987,
2.420407774750906,
7.5
],
[
-1.3974230803010983,
2.420407774750906,
7.5
],
[
2.7948461606021975,
1.6136051831672706,
9.781982334350676
],
[
4.440892098500626e-16,
... | [
true,
true,
true
] | OPd12W4 | OPd12W4 | A12B4C | [
"O",
"Pd",
"W"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
46,
46,
46,
74,
46,
46,
46,
74,
46,
46,
46,
74,
46,
46,
46,
74,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_664"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9565/MD_8539482418729342399149565.json | null | {"id": "MD_8539482418729342399149565", "hash": "8539482418729342399149565683053589432883328359569004975804416265331149462915569563536453336134361204351296753504664085740575673778406099101475949697768340"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4274560065468983669447413 | 4274560065468983669447413460237458843014883573555448054318616779560707660220888163016829523988319316471785090801549336121678202513048719266491494485404126 | 2025-04-17T17:45:49 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.915171 | null | null | null | null | CO_1239264167637187184210080 | 1239264167637187184210080149867516871881590373253172287183128222398937244368550127089449480228396998441958606725731876471664428442429466665807597143699980 | 8955990967299855827007483054784263680797582008454018797043168398748975901401274368178877080174434915179399714869798771250705541580728319646722001851616957 | [
[
5.638614569866684,
0,
0
],
[
-2.8193072849333416,
4.8831834596536146,
0
],
[
0,
0,
21.90586427619811
]
] | [
[
0,
0,
7.499999999999999
],
[
2.819307284933342,
1.1102230246251565e-16,
7.499999999999999
],
[
1.4096536424666715,
2.4415917298268077,
7.499999999999999
],
[
-1.4096536424666708,
2.4415917298268077,
7.499999999999999
],
[
2.8193072849333425,
... | [
true,
true,
true
] | OPt13W3 | OPt13W3 | A13B3C | [
"O",
"Pt",
"W"
] | [
0.058823529411764705,
0.7647058823529411,
0.17647058823529413
] | [
78,
78,
78,
74,
78,
78,
78,
74,
78,
78,
78,
74,
78,
78,
78,
78,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_460"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3071/MD_1013595764345289977543071.json | null | {"id": "MD_1013595764345289977543071", "hash": "10135957643452899775430711677629413229972219287871095551572693817018959092277811973648076792056152335015786690927192057826402132936127582784406863172240489"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4291496776431689830196234 | 4291496776431689830196234733297541133759966269480974261867252899799725689221638750815245622151638962807176115846555424913167393291229237574014966953676374 | 2025-04-16T17:52:48 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.750892 | null | null | null | null | CO_7927203509940628678902626 | 7927203509940628678902626052659068668591921336172270137306694272688914762565555979018080405252785295882022102462926062845224051891281417894439464782263444 | 3043004673187624534707290944028110161224889439391668514393291080717060193142446120274480156995501990816666319475616754788927905788800419644934248685793533 | [
[
5.107969367920855,
0,
0
],
[
-2.553984683960428,
4.423631234372202,
0
],
[
0,
0,
21.255959286586403
]
] | [
[
0,
0,
7.499999999999999
],
[
2.5539846839604277,
0,
7.499999999999999
],
[
1.2769923419802136,
2.211815617186101,
7.499999999999999
],
[
-1.276992341980214,
2.211815617186101,
7.5
],
[
2.5539846839604268,
1.474543744790734,
9.585319762195... | [
true,
true,
true
] | Ni13OTi3 | Ni13OTi3 | A13B3C | [
"Ni",
"O",
"Ti"
] | [
0.7647058823529411,
0.058823529411764705,
0.17647058823529413
] | [
28,
28,
28,
22,
28,
28,
28,
22,
28,
28,
28,
22,
28,
28,
28,
28,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_408"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0487/MD_8871331755323905205860487.json | null | {"id": "MD_8871331755323905205860487", "hash": "8871331755323905205860487004819720361636463129554111850953181400177930486730448237162975115419757478532625976922879922784060095368124503648603046633447891"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4296872120218296083312425 | 4296872120218296083312425298979398938713671129578375156013812867370364040227532035930328749634364115279341860487402533240530383538849883159673204511904612 | 2025-04-16T21:27:46 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.155338 | null | null | null | null | CO_1123900659742774420880407 | 11239006597427744208804075077775597945518038954116048719536515144465996174841037380353900137368828026179685508056685142587270674916880092019670383303922790 | 9218601838623423797203389249123345894652533590984490714855224994027210349415535936193427113637106701115637206030388028790213967400293800556912766194415192 | [
[
5.430258928639802,
0,
0
],
[
2.715129464319901,
4.702742181329337,
0
],
[
0,
0,
21.650681773179983
]
] | [
[
0,
0,
7.500000000000001
],
[
2.715129464319901,
0,
7.500000000000001
],
[
1.3575647321599504,
2.3513710906646685,
7.500000000000001
],
[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | OOs12W4 | OOs12W4 | A12B4C | [
"O",
"Os",
"W"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
74,
74,
74,
74,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_108"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5715/MD_1108330797092642130665715.json | null | {"id": "MD_1108330797092642130665715", "hash": "11083307970926421306657150425392890960296467079506359077030996522201262782991967645475349081489126977782058052519828607962954108137173188368870425167853407"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4321525888297342598100391 | 4321525888297342598100391873533601174076437756553607654056157890771067686103361236620156777600154841614255844256538711920718625456436387393569307567387591 | 2025-04-16T21:52:07 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.729909 | null | null | null | null | CO_4582089873789034805785652 | 4582089873789034805785652521143580420836858880513074815207489282767430374427932003163967844811543082244297662050500919565618030658490087343610969812014377 | 11445804557592595000312660092816592189885534486802181502044230557004380510330311490464461264722461213040240861730204220956557431154706343499199553365780163 | [
[
5.519662539455014,
0,
0
],
[
-2.759831269727507,
4.780167979485369,
0
],
[
0,
0,
21.76017838700981
]
] | [
[
0,
0,
7.5
],
[
2.7598312697275067,
0,
7.500000000000001
],
[
1.3799156348637531,
2.3900839897426844,
7.500000000000001
],
[
-1.3799156348637536,
2.3900839897426844,
7.5
],
[
2.759831269727507,
1.5933893264951229,
9.753392795669935
],
... | [
true,
true,
true
] | Ir13OW3 | Ir13OW3 | A13B3C | [
"Ir",
"O",
"W"
] | [
0.7647058823529411,
0.058823529411764705,
0.17647058823529413
] | [
77,
77,
77,
74,
77,
77,
77,
74,
77,
77,
77,
74,
77,
77,
77,
77,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_393"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8437/MD_1036096710858576009418437.json | null | {"id": "MD_1036096710858576009418437", "hash": "10360967108585760094184378622156358398375463684952492888964901745043886927413471874793271258217003112377409261367349559295413442168723009298310427359640186"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4323789441237322848801663 | 4323789441237322848801663536682352649129661547592630758907836284562480584655713468092282087953349143665548398626555841163111681686888229903450287257956568 | 2025-04-16T21:13:40 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.250489 | null | null | null | null | CO_1158806797204561461665050 | 11588067972045614616650500116195719028176584808193817456946968203070496208162973090770190187912088627491547799515841788178428766876132791459595610024823557 | 11373484957732010613694445082339719158775111254278705142457426003507593639201652904730043373733793846030753088194879981281859870406761276471527685075829873 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | Ir12ORu4 | Ir12ORu4 | A12B4C | [
"Ir",
"O",
"Ru"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
44,
44,
44,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_89"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2383/MD_6530565172381332355752383.json | null | {"id": "MD_6530565172381332355752383", "hash": "6530565172381332355752383484899244349877398661454679305173552055069161193029661326483165464539513176416408420255922024028006437055614576080104823005707780"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4328176860910470582463149 | 4328176860910470582463149896138022076700718000664749421481996973630719849080563079463749500662233437646118641734536955381826429954375670046048711553578403 | 2025-04-16T21:44:51 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.029492 | null | null | null | null | CO_1256463211449408889316189 | 12564632114494088893161895038557825843144577457170333018180961489388449985608935099451441941429705939471109506732708089096862629096138530859679267165197728 | 10564841507264968838877733711127037058762431240981624157437201954622641066107362246569821542807389178280999016335921378776261257818089497503448963429452314 | [
[
5.583507403344235,
0,
0
],
[
2.7917537016721177,
4.835459253514593,
0
],
[
0,
0,
21.83837205662282
]
] | [
[
0,
0,
7.5
],
[
2.7917537016721177,
0,
7.5
],
[
1.3958768508360588,
2.4177296267572963,
7.5
],
[
4.1876305525081765,
2.4177296267572963,
7.5
],
[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
],
[
4.1876305525081765,
... | [
true,
true,
true
] | OPd12Pt4 | OPd12Pt4 | A12B4C | [
"O",
"Pd",
"Pt"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
46,
46,
46,
46,
46,
46,
46,
46,
78,
78,
78,
78,
46,
46,
46,
46,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_269"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6952/MD_1016851029821520820336952.json | null | {"id": "MD_1016851029821520820336952", "hash": "10168510298215208203369522290142856225001689367302032230721030766584083896528121826840646063248045722196627846239830005667954978059401460866205724305386164"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4371046121591789052450806 | 4371046121591789052450806626932815422242795143468090907628475058435999665915977166367796474494923908738955040073307644974035185382708941567681181663753346 | 2025-04-16T21:13:40 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -5.34758 | null | null | null | null | CO_4907525251442459625520965 | 4907525251442459625520965367474614346366821038317276275090611042715984446175373810973916940784435198834472277818544696433068467659312172319980055681657649 | 3294800448086796973625920536086769937096133183490315155909722568598829739156781895005481643827702808520532626544214601741246443776235663047411945024135084 | [
[
5.472138489376453,
0,
0
],
[
-2.736069244688226,
4.739010944826611,
0
],
[
0,
0,
21.70197355040833
]
] | [
[
0,
0,
7.5
],
[
2.7360692446882267,
0,
7.5
],
[
1.3680346223441138,
2.369505472413305,
7.5
],
[
-1.3680346223441129,
2.369505472413305,
7.5
],
[
2.7360692446882275,
1.5796703149422036,
9.733991183469444
],
[
1.6653345369377348e-15,... | [
true,
true,
true
] | Ir12OOs4 | Ir12OOs4 | A12B4C | [
"Ir",
"O",
"Os"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
77,
77,
77,
76,
77,
77,
77,
76,
77,
77,
77,
76,
77,
77,
77,
76,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_607"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4276/MD_1141861001308625419504276.json | null | {"id": "MD_1141861001308625419504276", "hash": "11418610013086254195042766315069801170705052108227443248188585268889231874370231744380556586022475618832769750759050045578892902872383145762509261868195420"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4348234973748573510172214 | 4348234973748573510172214974985795085407951975932533076768188680919378183869472708308392583497374994216110441839612164620499697415568091575171093148386809 | 2025-04-16T16:01:25 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.35593 | null | null | null | null | CO_7732001980172400350818176 | 7732001980172400350818176014613640749041452908538672852289563142278630354949271943511422243251463231919413788790589741003155112658179762465958581125253586 | 11169680504111552122843334134169028675469859114805755083621301133684916023611120814928902198613764822694274664481094604538522092885013398030776660258768604 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | Ir4ORu12 | Ir4ORu12 | A12B4C | [
"Ir",
"O",
"Ru"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
44,
44,
44,
44,
44,
44,
44,
44,
77,
77,
77,
77,
44,
44,
44,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_334"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3779/MD_6196135204545114130203779.json | null | {"id": "MD_6196135204545114130203779", "hash": "6196135204545114130203779667847556939329562339047537648371359753502903042123696072316104151100068428250352735890153508179012602651462904957525764338148231"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4357409626430958162539875 | 4357409626430958162539875649543370492143886385593354979278900700678554840989032014170943640669050510519103234241999450025842740494799636186213399188840217 | 2025-04-17T17:45:49 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -5.000424 | null | null | null | null | CO_8479235691473769566202718 | 8479235691473769566202718128543436705771217098472464666182885801667350947155878735256750382015995288144381945718460664221523766520568501541323183264487897 | 11953753276075810798477059198453391308413403542345110758822155679851602709783766984459268086136906088609482851233162116102530882257418300849360033485280156 | [
[
5.837809592171017,
0,
0
],
[
-2.918904796085509,
5.055691409276574,
0
],
[
0,
0,
22.14982735817208
]
] | [
[
0,
0,
7.5
],
[
2.918904796085508,
0,
7.5
],
[
1.4594523980427538,
2.5278457046382865,
7.5
],
[
-1.4594523980427543,
2.5278457046382865,
7.5
],
[
2.918904796085508,
1.6852304697588578,
9.883275786057359
],
[
-1.1102230246251565e-15... | [
true,
true,
true
] | Ag12Mn4O | Ag12Mn4O | A12B4C | [
"Ag",
"Mn",
"O"
] | [
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
] | [
47,
47,
47,
25,
47,
47,
47,
25,
47,
47,
47,
25,
47,
47,
47,
25,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_536"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8297/MD_4489608589436040679858297.json | null | {"id": "MD_4489608589436040679858297", "hash": "4489608589436040679858297655106597881984549186844394259006457131148720438863452451047688306764739173527344324393150719490010255211154722719360715856912376"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4372905331660302130218758 | 4372905331660302130218758501272325611830835739722599708484039299704492712047596566579058967513759296900865133035924050100497936110982526433214154093838745 | 2025-04-16T17:44:41 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.2457 | null | null | null | null | CO_2845484616513909838602667 | 2845484616513909838602667405740095468743521093424241272965070426265072455492589041697188385182716416123518542313583337828003512588689892411944913718113455 | 1681902411484046045764242155504425631356071053711511810251799827325353307597283759393552144071960343049718317356355716543150829151727203418804903822579607 | [
[
5.469648041601302,
0,
0
],
[
-2.7348240208006507,
4.736854153786532,
0
],
[
0,
0,
21.69892338726824
]
] | [
[
0,
0,
7.5
],
[
2.7348240208006516,
3.33066907387547e-16,
7.5
],
[
1.367412010400326,
2.3684270768932665,
7.5
],
[
-1.3674120104003253,
2.368427076893266,
7.5
],
[
2.7348240208006516,
1.5789513845955112,
9.732974462422748
],
[
1.55... | [
true,
true,
true
] | ORe12V4 | ORe12V4 | A12B4C | [
"O",
"Re",
"V"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
75,
75,
75,
23,
75,
75,
75,
23,
75,
75,
75,
23,
75,
75,
75,
23,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_720"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9539/MD_1040234150584613887579539.json | null | {"id": "MD_1040234150584613887579539", "hash": "10402341505846138875795395717541570972240650939364593844621263159444274523669823539048096870493943422296232467320795723496609558739324592666840145581402989"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4411447254600182623964155 | 4411447254600182623964155336001895590966607623322076003647503284726727173387572699049842385818101300922550547573316579995584664389739218714378916522983621 | 2025-04-16T20:03:53 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.831827 | null | null | null | null | CO_1059087809056572131154935 | 10590878090565721311549356334734450796683357431906288341001426982935015101733883000013038390854060411818396542387850977485951814759494297047167175204601495 | 11347267448743650278512041024592634799357399915817549424226759324379834657873973459387611463926859885274279315294771752647884158227612095447743568048601933 | [
[
5.539859040450289,
0,
0
],
[
-2.7699295202251446,
4.797658662414835,
0
],
[
0,
0,
21.78491394802382
]
] | [
[
0,
0,
7.5
],
[
2.7699295202251446,
0,
7.5
],
[
1.384964760112572,
2.398829331207417,
7.5
],
[
-1.384964760112572,
2.398829331207417,
7.5
],
[
2.7699295202251446,
1.599219554138278,
9.761637982674607
],
[
2.220446049250313e-16,
... | [
true,
true,
true
] | Ag4ORe12 | Ag4ORe12 | A12B4C | [
"Ag",
"O",
"Re"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
47,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_709"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6978/MD_5015875163272263609306978.json | null | {"id": "MD_5015875163272263609306978", "hash": "5015875163272263609306978713828223819046400744201314752158489694738849406771598405107249436463017386765758053448154161081200928794260123918648080843625174"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4432482249827525431182449 | 4432482249827525431182449687062996585994405097990004674122266180190893272233314060038437695959334685890726026807058433612352076115813950344154249875299937 | 2025-04-16T15:18:29 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.623795 | null | null | null | null | CO_1276740458850319128548748 | 12767404588503191285487485686883352747833238863572599303889946938166826602132981618037129465569879460954519823394923690725908371405649104473242829518431269 | 1825601749375293639997615910127190205750897138658433038264025298047717221931695740313784728968542322122568422139402795562642482515897899434842302810080326 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | Cu14Mo2O | Cu14Mo2O | A14B2C | [
"Cu",
"Mo",
"O"
] | [
0.8235294117647058,
0.11764705882352941,
0.058823529411764705
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
42,
42,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_122"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9742/MD_1361349289618608634539742.json | null | {"id": "MD_1361349289618608634539742", "hash": "1361349289618608634539742441602218451881699489300458782111763789160809826392199701497308874071297875609152393785781751682722153928333326809603743193318341"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4827511110561804182666064 | 482751111056180418266606457016220582589648847024231256819038064378497226617129744231178980120174205933455204589453256090215707831205079263895611062668399 | 2025-04-16T18:36:58 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -5.725184 | null | null | null | null | CO_9041794531764528651750739 | 9041794531764528651750739956879056767097423343719841974408370105202682225950144951108287546938762674552494349697144212970688406295719890428907126993995318 | 8781162017360197820254461945002207892821458368174520552354231182391608002585835890415986755980675361805018164014512403498092901973367837783327142947423971 | [
[
5.430258928639802,
0,
0
],
[
2.715129464319901,
4.702742181329337,
0
],
[
0,
0,
21.650681773179983
]
] | [
[
0,
0,
7.500000000000001
],
[
2.715129464319901,
0,
7.500000000000001
],
[
1.3575647321599504,
2.3513710906646685,
7.500000000000001
],
[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | OOs12Rh4 | OOs12Rh4 | A12B4C | [
"O",
"Os",
"Rh"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
76,
76,
76,
76,
76,
76,
76,
76,
45,
45,
45,
45,
76,
76,
76,
76,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_254"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2430/MD_1409759074250000040682430.json | null | {"id": "MD_1409759074250000040682430", "hash": "1409759074250000040682430892243558236586077055649177981081575134803043232983520155800911098262792976886286041365920612821291705381494339513848521764051584"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4828979179923823142809577 | 4828979179923823142809577089020377923097672957549960686998176772716568948868141367712198879030752716018515428766039767848450567041533892639556475825913736 | 2025-04-16T15:43:10 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.640073 | null | null | null | null | CO_1077031904943590928271295 | 10770319049435909282712951678264196507479523234339938106805485902884738611121038305958479189547380428710258148051031983165137974647833992954470252097891260 | 72697455957212543183297749315296301215669124025391937139705399949738846958399711475346728504732807503107037890954582718517398746746440737581775486535832 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322945,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | Ni12OTa4 | Ni12OTa4 | A12B4C | [
"Ni",
"O",
"Ta"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
28,
28,
28,
28,
28,
28,
28,
28,
73,
73,
73,
73,
28,
28,
28,
28,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_241"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7958/MD_8759029498588104867797958.json | null | {"id": "MD_8759029498588104867797958", "hash": "8759029498588104867797958594587462216366991644929125731492052889923164494377020005771013636026242290003834861997333252601590941346010837241537860097743890"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4851382040033964513554443 | 4851382040033964513554443354379647492534329846481277897362636661344062913552263738149170065333177235709747844303956177596751849530409759671937497000495353 | 2025-04-16T16:48:35 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.162967 | null | null | null | null | CO_1131536065275418657709626 | 11315360652754186577096263353432179463147346429672312843961475235570163682883320415933041239773903041144547194743885710437194284894850911106880399440339142 | 4199594801574122971668928776512814665298544411662668585982684421675713199640471728407343238417920121222067900417619608452366170544474034345455181463980566 | [
[
5.539859040450289,
0,
0
],
[
-2.7699295202251446,
4.797658662414835,
0
],
[
0,
0,
21.78491394802382
]
] | [
[
0,
0,
7.5
],
[
2.7699295202251446,
0,
7.5
],
[
1.384964760112572,
2.398829331207417,
7.5
],
[
-1.384964760112572,
2.398829331207417,
7.5
],
[
2.7699295202251446,
1.599219554138278,
9.761637982674607
],
[
2.220446049250313e-16,
... | [
true,
true,
true
] | Ag3ORe13 | Ag3ORe13 | A13B3C | [
"Ag",
"O",
"Re"
] | [
0.17647058823529413,
0.058823529411764705,
0.7647058823529411
] | [
75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
75,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_462"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7574/MD_1183142903152891917087574.json | null | {"id": "MD_1183142903152891917087574", "hash": "11831429031528919170875748831678067064773795898183822846596324585556229487526823682236684427867091784461221122314032803880887837864830445156985404383485419"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4855353824027408014353991 | 4855353824027408014353991483982617145167566247972196332487194753351840969025230023632996687469923129375485229182021094108520944639938388751603049198489598 | 2025-04-16T16:52:33 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.803404 | null | null | null | null | CO_1190562646675745144631598 | 11905626466757451446315985840687144542664259288297330275369353885240424197205701541065552268741017366281711960469733401559824899045414548811681902494826785 | 10138443743588595932086675756953187485787973362625976356193681273792694955780465068924040083954923723470795993156059329035574630015849882491521773572089057 | [
[
5.663656421481071,
0,
0
],
[
-2.831828210740535,
4.904870339309474,
0
],
[
0,
0,
21.936534155532982
]
] | [
[
0,
0,
7.500000000000001
],
[
2.831828210740536,
0,
7.5
],
[
1.4159141053702684,
2.452435169654737,
7.5
],
[
-1.4159141053702675,
2.452435169654737,
7.500000000000001
],
[
2.831828210740536,
1.6349567797698246,
9.812178051844327
],
[
... | [
true,
true,
true
] | Au4OPd12 | Au4OPd12 | A12B4C | [
"Au",
"O",
"Pd"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
46,
46,
46,
79,
46,
46,
46,
79,
46,
46,
46,
79,
46,
46,
46,
79,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_643"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9130/MD_7682234576978317607399130.json | null | {"id": "MD_7682234576978317607399130", "hash": "7682234576978317607399130384394685243616546424548446262904471163677762097054967807123488190787687974026887125319109159503830538182181062634564818913917615"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4857449608688252964236317 | 4857449608688252964236317304838167552639990386788686700466619449335676863477197328111405473983279447759651432398226845324775071143755988736602816956164600 | 2025-04-17T18:06:06 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.268854 | null | null | null | null | CO_1089128299167063247097183 | 10891282991670632470971839057645312951635917108929551578561653649120088458647361338417166450611615634239007466999083311956900785018521946097423298892524575 | 12818375518155238511557315900338674307291402200822944059042480489932506694684074651946748444599275208557706362389338293614550537983157179259660474260222884 | [
[
5.5761519929049905,
0,
0
],
[
-2.788075996452495,
4.829089281218947,
0
],
[
0,
0,
21.829363555410374
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7880759964524953,
0,
7.499999999999999
],
[
1.3940379982262476,
2.4145446406094733,
7.499999999999999
],
[
-1.3940379982262474,
2.4145446406094737,
7.499999999999999
],
[
2.7880759964524953,
1.609696427072982,
... | [
true,
true,
true
] | OPt12Zn4 | OPt12Zn4 | A12B4C | [
"O",
"Pt",
"Zn"
] | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
78,
78,
78,
30,
78,
78,
78,
30,
78,
78,
78,
30,
78,
78,
78,
30,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_701"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9383/MD_1127655849075419591809383.json | null | {"id": "MD_1127655849075419591809383", "hash": "1127655849075419591809383353595182649487352674724435857785235174065191422670131559031728729967610601158097643715281244136578435197057129460199048141995881"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4871606785830104132468185 | 4871606785830104132468185286538631494152779132619567334986148060769409582901027255746331195880139840294891976836405204364168149707343627483020866254649519 | 2025-04-16T19:56:50 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.702517 | null | null | null | null | CO_3192411331988691329175475 | 3192411331988691329175475023717635963155809267957040288707025062585928032275028911262081978125614018593079810110624882656908493066709312157567402589486585 | 3921442421560120299378812600654873713133891778841285378452199889451195108303339964495209084708988820554825427978342605968555341451588037668049335039089662 | [
[
5.519662539455014,
0,
0
],
[
-2.759831269727507,
4.780167979485369,
0
],
[
0,
0,
21.76017838700981
]
] | [
[
0,
0,
7.5
],
[
2.7598312697275067,
0,
7.500000000000001
],
[
1.3799156348637531,
2.3900839897426844,
7.500000000000001
],
[
-1.3799156348637536,
2.3900839897426844,
7.5
],
[
2.759831269727507,
1.5933893264951229,
9.753392795669935
],
... | [
true,
true,
true
] | Ir12OW4 | Ir12OW4 | A12B4C | [
"Ir",
"O",
"W"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
77,
77,
77,
74,
77,
77,
77,
74,
77,
77,
77,
74,
77,
77,
77,
74,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_615"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5080/MD_1056413503665276906575080.json | null | {"id": "MD_1056413503665276906575080", "hash": "10564135036652769065750805176802850940454363934780860806911711327241073415559105173340416294441576123185232522242843982027893878952323482792923015592046304"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4882564771760916860213494 | 4882564771760916860213494721075400563383233750023731934525572744993194058704962553710085469635951171645162204485133928424325459580284888085944819640476950 | 2025-04-16T15:43:44 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.877745 | null | null | null | null | CO_3617561075955849087365858 | 3617561075955849087365858677960662306547474410478690655132642545085801559034144693144812977308222820159658946606220124625127613002053097401863512585591148 | 12579053406371002134804698796517110419884640420177948830699364958537154104285315930160144068036212984239711732185447085371126247828797962697682788084819642 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | Cu4ORu12 | Cu4ORu12 | A12B4C | [
"Cu",
"O",
"Ru"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
44,
44,
44,
44,
44,
44,
44,
44,
29,
29,
29,
29,
44,
44,
44,
44,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_331"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2268/MD_1106199683456033963232268.json | null | {"id": "MD_1106199683456033963232268", "hash": "11061996834560339632322683424384911839062613006369239814857390965300305390385714854454745431468421169419070258305046378664560926988720085445724027181641841"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4885091862534638786473746 | 4885091862534638786473746031931765930509659438645198887714139064829460001609286515991488205596855406931403180217254673634529158701778787317089532306579556 | 2025-04-16T21:44:51 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.980985 | null | null | null | null | CO_1234858275454059734592912 | 12348582754540597345929129163484786071825361545670185220841396760112568303770546096114244593227214542403499686063944727741014267439545866697366925158915291 | 2206753274023650694853833318257964854158984429307127570457653820758961834108798125260026010864394559914109232428433947721036237054291548238015584245810976 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | Cr4OW12 | Cr4OW12 | A12B4C | [
"Cr",
"O",
"W"
] | [
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] | [
74,
74,
74,
74,
74,
74,
74,
74,
24,
24,
24,
24,
74,
74,
74,
74,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_352"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1334/MD_9451927243606303205471334.json | null | {"id": "MD_9451927243606303205471334", "hash": "945192724360630320547133443183295568531010022273200314448884187242081506657514022761851855188765257766632320677253735801421292899104304744970960108840258"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4905563576660233288805523 | 4905563576660233288805523391358245589353971563000352155451658769214956720389172572667104074040679076928117221893390903372624322102517225575528740827050791 | 2025-04-16T16:56:02 | DS_ok9dbnj53zih_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -6.796111 | null | null | null | null | CO_1276769214835452076023934 | 12767692148354520760239344144042415202029682866082027955680508070057228584479082284955822286418836774471178583629849380616636013092801974434646753747994788 | 11456315332578382975579950831004479011920757972721781729499785971716817942221620210849808271624371963395574756490605243090336301963012446011894391964211746 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | Au12OW4 | Au12OW4 | A12B4C | [
"Au",
"O",
"W"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
74,
74,
74,
74,
8
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_O_106"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2688/MD_1188109968313046104262688.json | null | {"id": "MD_1188109968313046104262688", "hash": "11881099683130461042626887468568062540319386868787136647242763879200811465988861830427787717447706066600583117114677844146578942712171842287456908968508701"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.