JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002804982096063484846685
|
10028049820960634848466851404099227104963042009985637726603691326241121597554436200553401839259159829080449729762077862716261304553122981558359021579507521
| 2025-04-16T17:48:31
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.778766
| null | null | null | null |
CO_6371994914739223730296881
|
637199491473922373029688145851068040118551403907588944649072460683710780263293609103487646875136074748512465153339146145219271815975412679726325021013532
|
6318148198922616627208176669526445908631737690631307707375571430137723102188100860821193558593289375273750343995315435118512925748000936441738958984999697
|
[
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0
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[
0,
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21.469476841783926
]
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[
[
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[
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[
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[
6.661338147750939e-16,
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[
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],
[
-1.3205764304269196,
2.287305472777372,
15.76947684178393
]
] |
[
true,
true,
true
] |
Cu12OPd4
|
Cu12OPd4
|
A12B4C
|
[
"Cu",
"O",
"Pd"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] |
[
29,
29,
29,
46,
29,
29,
29,
46,
29,
29,
29,
46,
29,
29,
29,
46,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_578"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8271/MD_9591285491835947002858271.json
| null |
{"id": "MD_9591285491835947002858271", "hash": "9591285491835947002858271182685912680768769212250930464412103936565756630961203341978284461044578822719243877845075340441505481003393281052684696318242256"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4909065979186170516168384
|
4909065979186170516168384910925963773050330212065985921044231551283534781857131595671053201897324891781312872266763528051587859314074322148998607199195821
| 2025-04-16T21:43:25
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.909983
| null | null | null | null |
CO_1283444837980976372220355
|
12834448379809763722203552255825205634959955217904265324073596544706058991552819849528497784656580932771090321694725910619968914383150959758625409120940849
|
1832326939434347753137999976414868850503919449955919894800979208960375383039361096856766015565459203018820656576517033756446503791008388813327643229101757
|
[
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],
[
0,
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]
] |
[
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[
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[
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[
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[
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[
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3.2617813151574513,
12.112855373390818
],
[
2.8247854805157715,
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12.11285537339082
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[
4.2371782207736555,
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12.112855373390818
],
[
1.4123927402578844,
0.815445328789362,
12.112855373390818
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[
0,
0,
14.41928306008623
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[
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4.892671972736176,
14.41928306008623
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[
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2.4463359863680885,
14.41928306008623
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[
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2.4463359863680885,
14.41928306008623
],
[
0,
0,
16.21928306008623
]
] |
[
true,
true,
true
] |
Ag4OPd12
|
Ag4OPd12
|
A12B4C
|
[
"Ag",
"O",
"Pd"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] |
[
46,
46,
46,
47,
46,
46,
46,
47,
46,
46,
46,
47,
46,
46,
46,
47,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_642"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2615/MD_1137990352920991447262615.json
| null |
{"id": "MD_1137990352920991447262615", "hash": "11379903529209914472626150922753378028864662429087500849034098326236788523153594405461238766342499206835261077174093872592448789233365473796835357781287081"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1001420770026859079886295
|
10014207700268590798862952289690994052555299485533974292660629928968682255810073428917585485639445547991604267374592493640964931072826155065182906223334541
| 2025-04-16T16:30:10
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.410699
| null | null | null | null |
CO_8746490995787041443112290
|
8746490995787041443112290990592978130788539535400069088870223197387000232798525282176922472494904917298185488773508602333383483754905573552068490417455681
|
11092180865844609780431433394073962699504155072366395170752836009307315093433061647581238635799459362430911747267879705655719253209109072319047970403153740
|
[
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[
2.723016801506289,
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0
],
[
0,
0,
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]
] |
[
[
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[
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[
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[
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14.170001724715913
],
[
0,
0,
15.970001724715914
]
] |
[
true,
true,
true
] |
OOs4Ru12
|
OOs4Ru12
|
A12B4C
|
[
"O",
"Os",
"Ru"
] |
[
0.058823529411764705,
0.23529411764705882,
0.7058823529411765
] |
[
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
76,
76,
76,
76,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_54"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5258/MD_1115223340968171840085258.json
| null |
{"id": "MD_1115223340968171840085258", "hash": "11152233409681718400852589725205344314431575818544295326455662061358363771824804269880587906592545132461377956809480901147467741088211010514837631396034845"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4923727518269920817438815
|
4923727518269920817438815098120783272889028539801309625211561439517664330510444772202040012437091366985297022218361860262123448071284977546551629661141477
| 2025-04-17T18:37:27
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.8182
| null | null | null | null |
CO_1117859362949522604847061
|
111785936294952260484706186038915224752011956635167281493161201437284171810877826170046079006688562175424957469301391267029325272948632021626582485866427
|
961441617998214023825849003107563753104148956622562500815058169727794899477260087559229920186330866004807339313503003632012706216059376394568471792324514
|
[
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0
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[
-2.7429800445914605,
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0
],
[
0,
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]
] |
[
[
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[
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[
0,
0,
16.01890148388573
]
] |
[
true,
true,
true
] |
Ir3ORe13
|
Ir3ORe13
|
A13B3C
|
[
"Ir",
"O",
"Re"
] |
[
0.17647058823529413,
0.058823529411764705,
0.7647058823529411
] |
[
75,
75,
75,
77,
75,
75,
75,
77,
75,
75,
75,
77,
75,
75,
75,
75,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_466"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8578/MD_1217517789308997390668578.json
| null |
{"id": "MD_1217517789308997390668578", "hash": "12175177893089973906685785595379428114567017703667232377932480027984035877907488107062370657729443080618288585432705471696706533848464890129218560072944410"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4949287180251960707817478
|
4949287180251960707817478037694539074678960555895604791641296339519716552147175917118885433158829953444645523873501265901059312525055600365361920516532598
| 2025-04-17T17:45:49
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.734328
| null | null | null | null |
CO_8172722372683529187024360
|
8172722372683529187024360316521914494503320297009097530100157669222793384029609492061015315715764864710511973025148913772427424888487699595189665772755924
|
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|
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] |
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[
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[
0,
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14.408270419841124
],
[
4.230434383443316,
2.442442430070047,
16.208270419841124
]
] |
[
true,
true,
true
] |
Au2OPt14
|
Au2OPt14
|
A14B2C
|
[
"Au",
"O",
"Pt"
] |
[
0.11764705882352941,
0.058823529411764705,
0.8235294117647058
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
79,
79,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_156"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8123/MD_1225212167737013135508123.json
| null |
{"id": "MD_1225212167737013135508123", "hash": "12252121677370131355081236742259751199796000380030111314434724377348332961042854007695118330390229695103093187996413876369979747013701193191968409371034503"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1005347044823314339932089
|
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| 2025-04-17T18:26:41
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -7.023014
| null | null | null | null |
CO_1183041374504484094860590
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[
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15.850520475756207
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] |
[
true,
true,
true
] |
Cu12Mo4O
|
Cu12Mo4O
|
A12B4C
|
[
"Cu",
"Mo",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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29,
29,
42,
29,
29,
29,
42,
29,
29,
29,
42,
29,
29,
29,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_574"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1984/MD_7686703676679898659241984.json
| null |
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|
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PO_1005515652755350017458760
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| 2025-04-16T17:20:23
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.821455
| null | null | null | null |
CO_1065558281928787078009450
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[
0,
0,
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] |
[
true,
true,
true
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Au4ORh12
|
Au4ORh12
|
A12B4C
|
[
"Au",
"O",
"Rh"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
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[
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45,
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45,
45,
45,
45,
45,
45,
45,
45,
79,
79,
79,
79,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_5"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8831/MD_9135504649364959310308831.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1003458410718499370611057
|
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| 2025-04-16T21:12:08
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.438713
| null | null | null | null |
CO_1012932836751306850999446
|
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[
0,
0,
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] |
[
true,
true,
true
] |
Cr2OPt14
|
Cr2OPt14
|
A14B2C
|
[
"Cr",
"O",
"Pt"
] |
[
0.11764705882352941,
0.058823529411764705,
0.8235294117647058
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
24,
24,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_147"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0599/MD_1117686003396517844630599.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4947624019316708230144511
|
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| 2025-04-16T21:12:08
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.905064
| null | null | null | null |
CO_5119126016801301719434687
|
5119126016801301719434687298838709391057647808160478229347099931335681482127711819677426874896587787952402128629368592844343456425140211905701153599995104
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[
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1.051668063906749e-15,
15.998128241367224
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] |
[
true,
true,
true
] |
ORe13Rh3
|
ORe13Rh3
|
A13B3C
|
[
"O",
"Re",
"Rh"
] |
[
0.058823529411764705,
0.7647058823529411,
0.17647058823529413
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[
75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
75,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_474"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9432/MD_2843930647462973415419432.json
| null |
{"id": "MD_2843930647462973415419432", "hash": "2843930647462973415419432096248512465731076117676069554967684075665741403597837182745561591954058012584854611213357904488317276988790137178072769721694217"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1008000976303370494006470
|
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| 2025-04-17T18:06:06
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -7.06287
| null | null | null | null |
CO_3403866617484979663230662
|
3403866617484979663230662143808019707054185091600074122126614593900459280045022114975544202989343454407954605546933913887215867721307087430544575974720047
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[
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[
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[
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[
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[
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14.705050764605666
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[
4.412174486033416,
2.547370127222992,
16.505050764605667
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] |
[
true,
true,
true
] |
Au12OTi4
|
Au12OTi4
|
A12B4C
|
[
"Au",
"O",
"Ti"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
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[
79,
79,
79,
22,
79,
79,
79,
22,
79,
79,
79,
22,
79,
79,
79,
22,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_564"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7603/MD_1070316811338950398427603.json
| null |
{"id": "MD_1070316811338950398427603", "hash": "10703168113389503984276031976722138490505581278298700699336185635504456742124284132645099890216042055491073823950007585740018288884713127138387276763724171"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1007059467783714017610935
|
10070594677837140176109354203058785123344923910765406380000104213262077724884536836691037773761708216014265032003514046666000585757436979599856049047875604
| 2025-04-16T21:28:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.943876
| null | null | null | null |
CO_2400658889600459322400159
|
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[
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In3OPt13
|
In3OPt13
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A13B3C
|
[
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[
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78,
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5465/MD_1561310464484488137215465.json
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PO_1009412376709741155661548
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -6.378678
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CO_1732846301991904311541616
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[
true,
true,
true
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ORe13Ti3
|
ORe13Ti3
|
A13B3C
|
[
"O",
"Re",
"Ti"
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[
0.058823529411764705,
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75,
75,
75,
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75,
75,
75,
75,
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1017/MD_7183920028565733983041017.json
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PO_1009984400193931137200805
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| 2025-04-16T21:44:51
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.299996
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CO_2688790683304235289332315
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[
true,
true,
true
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OPd12Ti4
|
OPd12Ti4
|
A12B4C
|
[
"O",
"Pd",
"Ti"
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[
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46,
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46,
22,
8
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4900/MD_1370029702743069654114900.json
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PO_4470692370221751899404855
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| 2025-04-16T22:03:29
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.009195
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CO_7237976388651121595026959
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[
true,
true,
true
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Ir12OPt4
|
Ir12OPt4
|
A12B4C
|
[
"Ir",
"O",
"Pt"
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[
0.7058823529411765,
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77,
78,
77,
77,
77,
78,
77,
77,
77,
78,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_596"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9765/MD_4883010302927893585719765.json
| null |
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PO_4476521058083991400564965
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| 2025-04-16T15:42:27
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.512225
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CO_2341436948977658351222930
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[
true,
true,
true
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Fe4OW12
|
Fe4OW12
|
A12B4C
|
[
"Fe",
"O",
"W"
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[
0.23529411764705882,
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26,
26,
26,
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74,
74,
74,
74,
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] | 17
| 3
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|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6944/MD_1227045203598968405756944.json
| null |
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{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4461508503811428265145694
|
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| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.728237
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CO_4625433006304507884324299
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[
true,
true,
true
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OPt4Rh12
|
OPt4Rh12
|
A12B4C
|
[
"O",
"Pt",
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[
0.058823529411764705,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2751/MD_1324407971876100593642751.json
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PO_1013345377451043113431100
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -4.077585
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CO_7121089500239067526057043
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[
true,
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true
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Ni4ORh12
|
Ni4ORh12
|
A12B4C
|
[
"Ni",
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[
0.23529411764705882,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3046/MD_3503931433127830389313046.json
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PO_1013934724852861582027189
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.863577
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CO_3574155783286098177879114
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[
true,
true,
true
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Cu14Ni2O
|
Cu14Ni2O
|
A14B2C
|
[
"Cu",
"Ni",
"O"
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[
0.8235294117647058,
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28,
28,
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| 3
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[
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0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2882/MD_4950879158395186083442882.json
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PO_1015600621577016230439414
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| 2025-04-16T20:29:09
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.807104
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CO_9176243140440482247446976
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[
true,
true,
true
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Co4Ir12O
|
Co4Ir12O
|
A12B4C
|
[
"Co",
"Ir",
"O"
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[
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77,
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| 3
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7470/MD_5170166801033509819707470.json
| null |
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PO_4537158795651093914653731
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| 2025-04-17T18:37:27
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.680215
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CO_3317705035288534858715259
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[
true,
true,
true
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Ni12OV4
|
Ni12OV4
|
A12B4C
|
[
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"O",
"V"
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[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5410/MD_6055749069744951270085410.json
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PO_1053505992435116932597025
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| 2025-04-16T21:37:22
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.310186
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CO_5857091588862698661973151
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[
true,
true,
true
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Ir4OPd12
|
Ir4OPd12
|
A12B4C
|
[
"Ir",
"O",
"Pd"
] |
[
0.23529411764705882,
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46,
46,
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77,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_21"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4923/MD_3966558211385853495294923.json
| null |
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PO_4544479673157992280643804
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| 2025-04-16T16:23:19
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.916668
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CO_3694666599387291717383625
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[
true,
true,
true
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Mn4ORh12
|
Mn4ORh12
|
A12B4C
|
[
"Mn",
"O",
"Rh"
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[
0.23529411764705882,
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45,
45,
25,
45,
45,
45,
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45,
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45,
25,
8
] | 17
| 3
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|
[
0,
0,
0
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[
"tinnet_O_725"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9976/MD_4960796778518677817679976.json
| null |
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PO_4542896315798002475518982
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| 2025-04-16T20:36:03
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.546711
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CO_1212950411703812599090607
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[
true,
true,
true
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Mo4OTi12
|
Mo4OTi12
|
A12B4C
|
[
"Mo",
"O",
"Ti"
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[
0.23529411764705882,
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22,
22,
22,
22,
22,
22,
22,
42,
42,
42,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_37"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1960/MD_9816502962709654491731960.json
| null |
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PO_1016136524231914512773564
|
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| 2025-04-16T19:02:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.724741
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CO_9740123060493476517093418
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[
true,
true,
true
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Mo4Ni12O
|
Mo4Ni12O
|
A12B4C
|
[
"Mo",
"Ni",
"O"
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[
0.23529411764705882,
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[
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42,
28,
28,
28,
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28,
28,
28,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_629"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6224/MD_9272045709742149665826224.json
| null |
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|
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PO_4592713305332319714135816
|
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| 2025-04-16T16:09:32
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.916364
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CO_5887280636585320095127624
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[
true,
true,
true
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Ni4OPd12
|
Ni4OPd12
|
A12B4C
|
[
"Ni",
"O",
"Pd"
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[
0.23529411764705882,
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46,
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46,
28,
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] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_646"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4777/MD_7937420513418512553594777.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4570511566758532300354124
|
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| 2025-04-16T20:18:09
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.504069
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CO_1450357396439912623866732
|
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[
true,
true,
true
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Ni4ORu12
|
Ni4ORu12
|
A12B4C
|
[
"Ni",
"O",
"Ru"
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[
0.23529411764705882,
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28,
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44,
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] | 17
| 3
| 0
|
[
0,
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0
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[
"tinnet_O_337"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7942/MD_7971475950494948577287942.json
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DS_ok9dbnj53zih_0
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1720869151731277926243039
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Ir4OPd12
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Ir4OPd12
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7645/MD_9574799409028717164367645.json
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PO_1017531975996787021150411
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_3260438370771343624207669
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OPt12W4
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OPt12W4
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0063/MD_4563246947139630905110063.json
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PO_1056738852899020692563097
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DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_2548004355731340319773679
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Ir4OPd12
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Ir4OPd12
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2690/MD_6606511776886854253842690.json
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PO_1059085458784275950776232
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| 2025-04-16T21:43:25
|
DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.166624
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CO_4455530372953253835681284
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[
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Au12OZr4
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Au12OZr4
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A12B4C
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4339/MD_8367215768043293550444339.json
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PO_4628085196234717698338695
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| 2025-04-16T15:43:22
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.028347
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CO_8397954950536650113446027
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[
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Cu4OPt12
|
Cu4OPt12
|
A12B4C
|
[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3278/MD_7192881459203307322873278.json
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PO_4638142272228812709652795
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| 2025-04-16T16:29:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.838084
| null | null | null | null |
CO_7936873764686132118380204
|
7936873764686132118380204587524800299864865524228623310699962322978591753472269941115299937517074343927349934639348531764848154554940553254494546354304772
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5061466711417699426463080039275941468041759190954050811007543985033215947920974233635641061083091955857407951564259639456984004551359577730039145868471585
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[
0,
0,
15.407357216442016
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] |
[
true,
true,
true
] |
Cr4Ni12O
|
Cr4Ni12O
|
A12B4C
|
[
"Cr",
"Ni",
"O"
] |
[
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
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[
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28,
28,
28,
28,
28,
28,
28,
24,
24,
24,
24,
28,
28,
28,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_235"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9979/MD_2195791745489201409269979.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4638943576234716366215019
|
4638943576234716366215019194227925552554810547647724336031337772521048677798338478394493227627450859312757841052089839744839854105690501610950927748031237
| 2025-04-16T17:30:41
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.436712
| null | null | null | null |
CO_1768806350675533702439147
|
1768806350675533702439147668138367942250215807870780755636624845377648570199939510444150119049760101336729566983905196341489913957514770203222975969347962
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[
4.079837262681995,
2.3554951418593153,
15.962346351442765
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] |
[
true,
true,
true
] |
OOs2Rh14
|
OOs2Rh14
|
A14B2C
|
[
"O",
"Os",
"Rh"
] |
[
0.058823529411764705,
0.11764705882352941,
0.8235294117647058
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[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
76,
76,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_175"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4001/MD_1257687262986750319794001.json
| null |
{"id": "MD_1257687262986750319794001", "hash": "12576872629867503197940015682429856953005815045167846826271424900989051407535292535032338870857215618829566184321579338195125157722885878443207421198597368"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4663382965210726101843692
|
4663382965210726101843692053218622412640639839092168119316444427217042527372280311799671134139130626973069776226729897592089812736846111897049645179948396
| 2025-04-16T21:27:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.903143
| null | null | null | null |
CO_9671165541414684751281964
|
9671165541414684751281964872190036808456577470413248167035584602067171257458373889894666048450161328151906524076990329426056754955625870694613469961940574
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[
-1.3867918067049285,
2.401993868733178,
16.09386461179896
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] |
[
true,
true,
true
] |
Ag4ORh12
|
Ag4ORh12
|
A12B4C
|
[
"Ag",
"O",
"Rh"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
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[
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_727"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7119/MD_1089502573965771669987119.json
| null |
{"id": "MD_1089502573965771669987119", "hash": "10895025739657716699871198082532286533494808065022395415390466263123771133238188174258699019386654646084830660198183933674263755976030220538801017016141236"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1060881955478450458789583
|
10608819554784504587895839368000161458426471255280046201407840294762698187261105179156088597319150100448804293935108209767210673724225739398689336924672297
| 2025-04-16T15:09:28
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.701039
| null | null | null | null |
CO_2668798590180080221595929
|
2668798590180080221595929122350125891710592888606196574272579189101052548663801059841382760291653809524821327659362609241736713219598144518389268661731775
|
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[
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[
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14.303081288994704
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[
0,
0,
16.103081288994705
]
] |
[
true,
true,
true
] |
Ir13Nb3O
|
Ir13Nb3O
|
A13B3C
|
[
"Ir",
"Nb",
"O"
] |
[
0.7647058823529411,
0.17647058823529413,
0.058823529411764705
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[
77,
77,
77,
41,
77,
77,
77,
41,
77,
77,
77,
41,
77,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_381"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9577/MD_7058185273500935692739577.json
| null |
{"id": "MD_7058185273500935692739577", "hash": "7058185273500935692739577234254309686140120070789242738984566800747358039628054837623487699624855986644197758066330755419412469851553403135892336895988428"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1062011888954009579319712
|
10620118889540095793197124442796414712204855443391012310814217854750647198757656131420609281529604642666475397298735490913533640043783989887418023700944265
| 2025-04-16T21:28:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.224756
| null | null | null | null |
CO_8055888535893739140656777
|
8055888535893739140656777407203988790858806021914896178732170431030542442733504973153313679087233430998420171277849606495250992929283625244447840296908389
|
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|
[
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0
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[
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[
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[
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14.408270419841124
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[
4.230434383443316,
2.442442430070047,
16.208270419841124
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] |
[
true,
true,
true
] |
Mo2OPt14
|
Mo2OPt14
|
A14B2C
|
[
"Mo",
"O",
"Pt"
] |
[
0.11764705882352941,
0.058823529411764705,
0.8235294117647058
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[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
42,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_162"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2395/MD_4683458087810091776102395.json
| null |
{"id": "MD_4683458087810091776102395", "hash": "4683458087810091776102395679864524042103313398157435505851655389900531096594172519843910445709605973555303389079911423975858653927036898343754827100754142"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1060375479516605920394531
|
10603754795166059203945312187904311274733144076866052928440368953053720377725818443792798439148096638905058878883823970788339445070908891456153421743207480
| 2025-04-16T19:04:33
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.105817
| null | null | null | null |
CO_3050006359706330856790340
|
3050006359706330856790340954079238968358062768379000619268725172976047613545787104181171804840324769579419287236223492187847612914556281443491562931567732
|
4446739904022461587340945701875088893651383984226777562592040138969973785542799092297952570629670413443366813625620436600428556415002181969517231597473186
|
[
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0
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[
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[
[
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[
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[
true,
true,
true
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ORe13W3
|
ORe13W3
|
A13B3C
|
[
"O",
"Re",
"W"
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[
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75,
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75,
74,
75,
75,
75,
74,
75,
75,
75,
75,
8
] | 17
| 3
| 0
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[
0,
0,
0
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[
"tinnet_O_480"
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5148/MD_7129671759383287173845148.json
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PO_4692289744177764840078478
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| 2025-04-17T17:45:49
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.326366
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CO_1100747396991480433614871
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[
true,
true,
true
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Mn3ORe13
|
Mn3ORe13
|
A13B3C
|
[
"Mn",
"O",
"Re"
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[
0.17647058823529413,
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75,
75,
75,
25,
75,
75,
75,
25,
75,
75,
75,
75,
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] | 17
| 3
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|
[
0,
0,
0
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[
"tinnet_O_467"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3470/MD_9077831280089770663503470.json
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PO_1021501284510501219299234
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| 2025-04-16T20:09:39
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.128176
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CO_2240776210117616760622668
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[
true,
true,
true
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Cd2OPt14
|
Cd2OPt14
|
A14B2C
|
[
"Cd",
"O",
"Pt"
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[
0.11764705882352941,
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
48,
48,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_146"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2296/MD_3948660439050528288962296.json
| null |
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PO_1063335083890339605006829
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| 2025-04-16T21:51:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.126346
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CO_3682191943646606825206491
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[
true,
true,
true
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OPt12Zn4
|
OPt12Zn4
|
A12B4C
|
[
"O",
"Pt",
"Zn"
] |
[
0.058823529411764705,
0.7058823529411765,
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[
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78,
78,
78,
30,
78,
78,
78,
30,
78,
78,
78,
30,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_681"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5133/MD_1287480920426150812305133.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1062339905050319651071362
|
10623399050503196510713624733504653032330570760770089775145628055038900757178028456986492939968892143386013232838312180719887846680000689377056007334161079
| 2025-04-16T16:08:14
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.750986
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CO_1121371034550966797403454
|
11213710345509667974034547506670239784010379414253185752097711147770491085520291954851587265789285710851133400814409316816545695149155425167387691942456379
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[
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] |
[
true,
true,
true
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Cr4ORu12
|
Cr4ORu12
|
A12B4C
|
[
"Cr",
"O",
"Ru"
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[
0.23529411764705882,
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[
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44,
44,
24,
24,
24,
24,
44,
44,
44,
44,
8
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| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_330"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0519/MD_9580102003679868499070519.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4695758610725414325149574
|
4695758610725414325149574072578494646717490349505247389142898457142235987729228257350812970410601196667361624752735118803984927401149419066462815887004240
| 2025-04-16T18:23:00
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.94196
| null | null | null | null |
CO_1311415420709460556704884
|
13114154207094605567048844452854093711566508722261969506381275836613122807442505311940884123029909468222886878110007407172560667444711780686292670116661002
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Ni12ORh4
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Ni12ORh4
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7842/MD_6725748325998141214027842.json
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_4682654197612605636254956
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OPt12Ta4
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OPt12Ta4
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A12B4C
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4888/MD_1031827911840266472184888.json
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PO_1022943280308501216361853
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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Nb4OOs12
|
Nb4OOs12
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A12B4C
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[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7171/MD_3131867779544934691097171.json
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PO_1022389128416873511251787
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| 2025-04-16T15:42:56
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
[] | null | null | null | null | -4.297658
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CO_3051717330812415097806214
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[
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true
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ORh12Ru4
|
ORh12Ru4
|
A12B4C
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2273/MD_1044456329913419392092273.json
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PO_1065464974059887836843584
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| 2025-04-16T21:23:51
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.260281
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CO_2095251282623816658313176
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OPt14Rh2
|
OPt14Rh2
|
A14B2C
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3288/MD_6955899952935599659393288.json
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PO_4751081375049925026581619
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|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.470223
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CO_1639774181834761315651090
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Ni12OZn4
|
Ni12OZn4
|
A12B4C
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[
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30,
28,
28,
28,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_244"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3302/MD_1179711867641173398603302.json
| null |
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PO_1066293266858456995609465
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| 2025-04-16T19:57:50
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.176389
| null | null | null | null |
CO_9216791013237003866046312
|
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[
0,
0,
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] |
[
true,
true,
true
] |
Au12Hf4O
|
Au12Hf4O
|
A12B4C
|
[
"Au",
"Hf",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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79,
79,
79,
79,
79,
79,
79,
72,
72,
72,
72,
79,
79,
79,
79,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_187"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5782/MD_8952949437487082058235782.json
| null |
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|
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PO_4791925869989043237555216
|
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| 2025-04-16T18:29:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.48744
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CO_2737803976134728039024217
|
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[
0,
0,
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] |
[
true,
true,
true
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Mo16O
|
Mo16O
|
A16B
|
[
"Mo",
"O"
] |
[
0.9411764705882353,
0.058823529411764705
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[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8
] | 17
| 2
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_531"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7619/MD_6906434141674931800927619.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4790692928485851837668797
|
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| 2025-04-16T17:14:02
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.008318
| null | null | null | null |
CO_3327296894922540088631074
|
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|
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[
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2.211245637444763,
15.554347140425453
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] |
[
true,
true,
true
] |
Cu12Ni4O
|
Cu12Ni4O
|
A12B4C
|
[
"Cu",
"Ni",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
29,
29,
29,
28,
29,
29,
29,
28,
29,
29,
29,
28,
29,
29,
29,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_576"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1137/MD_6230211861324670716821137.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1069428849453751929780248
|
10694288494537519297802485727050920215682556042947327632550064045787817536463959819267256577156977346103833820851989524459412685590803237236036765673752626
| 2025-04-16T17:45:43
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.187708
| null | null | null | null |
CO_2447298406717569868730853
|
2447298406717569868730853383283214787748746270693314331227665679576050887309253618157766138788785101442014774259126339032280291417113451544120671618534499
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[
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[
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[
4.118164821770061,
2.3776235684161917,
16.024934993344186
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] |
[
true,
true,
true
] |
Fe2Ir14O
|
Fe2Ir14O
|
A14B2C
|
[
"Fe",
"Ir",
"O"
] |
[
0.11764705882352941,
0.8235294117647058,
0.058823529411764705
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[
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
26,
26,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_132"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7292/MD_4253966476881008303557292.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1025779753942450111638186
|
10257797539424501116381864820798102373300028064147749606411269133982125077385668931933594708350911587482270926471065153700259388902715172126456505226180380
| 2025-04-16T21:13:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.925674
| null | null | null | null |
CO_4993707110590330160041235
|
4993707110590330160041235644767573922849578572830155290989126745836020972808243076883106232366571246244345252452495047058647095083344170969418316325937858
|
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[
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[
0,
0,
16.13837205662282
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] |
[
true,
true,
true
] |
OPd12V4
|
OPd12V4
|
A12B4C
|
[
"O",
"Pd",
"V"
] |
[
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
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[
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46,
46,
46,
46,
46,
46,
23,
23,
23,
23,
46,
46,
46,
46,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_275"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5964/MD_9573165665670546328295964.json
| null |
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|
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|
PO_1026765918077299126881595
|
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| 2025-04-16T20:11:06
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.952665
| null | null | null | null |
CO_6407528312755138895201923
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[
0,
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[
true,
true,
true
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OPt12V4
|
OPt12V4
|
A12B4C
|
[
"O",
"Pt",
"V"
] |
[
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
23,
23,
23,
23,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_102"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1359/MD_8229155720625434454761359.json
| null |
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|
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PO_1072855891234095530225133
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10728558912340955302251331182319646546437707892237228331176616077962798795328897099704971425828474738916197557614719082253331010019204353767710922858891973
| 2025-04-16T20:12:06
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.459454
| null | null | null | null |
CO_9166481438260319977827692
|
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[
0,
0,
16.024934993344186
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] |
[
true,
true,
true
] |
Ir12Mo4O
|
Ir12Mo4O
|
A12B4C
|
[
"Ir",
"Mo",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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77,
77,
77,
77,
77,
77,
77,
42,
42,
42,
42,
77,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_218"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1351/MD_8334884488503076692531351.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1071979018143972175698316
|
10719790181439721756983161761473426775751909081236167110539298243617647853520769032882419025175630739034200179788177764095145773626799984153210986825705483
| 2025-04-17T18:16:17
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.669643
| null | null | null | null |
CO_8944353812535217013767908
|
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[
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2.550638655772088,
16.51429555941193
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] |
[
true,
true,
true
] |
Ag4Au12O
|
Ag4Au12O
|
A12B4C
|
[
"Ag",
"Au",
"O"
] |
[
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
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[
79,
79,
79,
47,
79,
79,
79,
47,
79,
79,
79,
47,
79,
79,
79,
47,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_554"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7832/MD_6512659243256140540257832.json
| null |
{"id": "MD_6512659243256140540257832", "hash": "6512659243256140540257832761522411035810367959428949215506258346769065804592068460609096210154562219753388842501758145357966877983658631152580186023704418"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1026467437654292795833132
|
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| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.173142
| null | null | null | null |
CO_7885776464151373242289907
|
7885776464151373242289907082194086784404178659198440667708643477310690472100366916048596286390459925224345315617203345439195785368781534083464933069378428
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14.33837205662282
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[
0,
0,
16.13837205662282
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] |
[
true,
true,
true
] |
Ni4OPd12
|
Ni4OPd12
|
A12B4C
|
[
"Ni",
"O",
"Pd"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
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[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
28,
28,
28,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_42"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0313/MD_1189747584675168475470313.json
| null |
{"id": "MD_1189747584675168475470313", "hash": "11897475846751684754703134873639895273716492080097071548584826267094217075045559275600385627980124880225753200710305493302221187693474413061296850137453071"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_5028046641067716641596440
|
5028046641067716641596440663803888203182386545305944368585006864941712192932181106482107725102356962960623397130931772912596604359718143947022152616950019
| 2025-04-17T17:35:57
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.589057
| null | null | null | null |
CO_8790055853621725414603996
|
8790055853621725414603996094168011137366540890369069676865334345413405757846679673395062922064391485913992325246219744900902599475689999474090530558815378
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[
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[
-1.3773936640314142,
2.3857158081258705,
16.04782330363899
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] |
[
true,
true,
true
] |
Ir12OPd4
|
Ir12OPd4
|
A12B4C
|
[
"Ir",
"O",
"Pd"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
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[
77,
77,
77,
46,
77,
77,
77,
46,
77,
77,
77,
46,
77,
77,
77,
46,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_608"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5951/MD_4061790852825806850635951.json
| null |
{"id": "MD_4061790852825806850635951", "hash": "4061790852825806850635951874055126837941928217493116359879441553839376625543505428964904856668766081099221341048370376983621529313709912654086949904365645"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_5021461522148883061294982
|
5021461522148883061294982488576294960571895084418847245406099550042510182723703881140341463304217901736846790389058578185929399776806906259061251619996256
| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.62714
| null | null | null | null |
CO_8347508080935172488772479
|
8347508080935172488772479158995984385447187989095629749379876791331231279634465518778428819718024286615050133621676276583324446615134703817110731979645277
|
3477933513177091671971273574310456282893013664350510533707041546033326771590483943277619513410465017125833101687806845098036827593720117137111409031152371
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Au12OPd4
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A12B4C
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9155/MD_8237265527019633083559155.json
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DS_ok9dbnj53zih_0
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Quantum ESPRESSO
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DFT-PBE
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Au12ORu4
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A12B4C
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End of preview. Expand
in Data Studio
Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet O. ColabFit, 2023. https://doi.org/10.60732/9541fb8b
Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet O. ColabFit, 2023. https://doi.org/10.60732/9541fb8bThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_ok9dbnj53zih_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS TinNet O
Description
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the TinNet-O dataset: a collection assembled to train a machine learning model for the purposes of assisting catalyst design by predicting chemical reactivity of transition-metal surfaces. The adsorption systems contained in this dataset consist of {111}-terminated metal surfaces. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Dataset authors
Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wang, Luke E. K. Achenie, Hongliang Xin
Publication
https://doi.org/10.1038/s41467-021-25639-8
Original data link
https://figshare.com/ndownloader/files/40934285
License
CC-BY-4.0
Number of unique molecular configurations
747
Number of atoms
12699
Elements included
Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, Hf, In, Ir, La, Mn, Mo, Nb, Ni, O, Os, Pb, Pd, Pt, Re, Rh, Ru, Sc, Sn, Ta, Ti, Tl, V, W, Y, Zn, Zr
Properties included
adsorption energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
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Size of downloaded dataset files:
373 kB
Size of the auto-converted Parquet files:
373 kB
Number of rows:
748