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_4912451802692111774700855
|
4912451802692111774700855349176538862734054212842111775555810925505059067250118672775241449939750726265782049158002296663428248108327389294329039503245129
| 2025-04-16T21:13:01
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.171136
| null | null | null | null |
CO_7743013588395514933731073
|
774301358839551493373107383236136188065973732930945368609014349939344153165325683871459071488839754459017028450558566255457434061193546616769350714530955
|
200630887362399435143933998666176161840755850938298271559831187294157676630841546565233396745260543161310774988915929392182097171362551382314096410173823
|
[
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2.745443214513374,
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[
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21.724934993344185
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[
[
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[
1.372721607256687,
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1.372721607256687,
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[
-0.4,
0,
16.184934993344186
],
[
0.4,
0,
16.594934993344186
]
] |
[
true,
true,
true
] |
HIr12Mo4O
|
HIr12Mo4O
|
A12B4CD
|
[
"H",
"Ir",
"Mo",
"O"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2222222222222222,
0.05555555555555555
] |
[
77,
77,
77,
77,
77,
77,
77,
77,
42,
42,
42,
42,
77,
77,
77,
77,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_437"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0027/MD_8766016551895875466810027.json
| null |
{"id": "MD_8766016551895875466810027", "hash": "8766016551895875466810027978500973739399203961918983122440337020841322034829410617446751519148335258004095637982677722316915258235236952632542775995742281"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1002848103117565067652851
|
10028481031175650676528514748412838739378074352281207035917351334711488248104879124090675122109562266699624706045505684050968705557571309503719896032259328
| 2025-04-16T16:26:45
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.165433
| null | null | null | null |
CO_6157398374236342131532491
|
6157398374236342131532491812645177092054259698867934909955139259237721980806975078556762075825912031032396011207950329754447964303078835882890434600911120
|
2999127363052410505445402956317583194341731293063121228690081329710525391247073948319628712975613345885042657557294914508926002189911479560156473565889606
|
[
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[
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]
] |
[
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[
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[
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1.3615084007531446,
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11.946667816477277
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[
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[
-0.4,
0,
16.130001724715914
],
[
0.4,
0,
16.540001724715914
]
] |
[
true,
true,
true
] |
HORu12Zr4
|
HORu12Zr4
|
A12B4CD
|
[
"H",
"O",
"Ru",
"Zr"
] |
[
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] |
[
44,
44,
44,
44,
44,
44,
44,
44,
40,
40,
40,
40,
44,
44,
44,
44,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_451"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2398/MD_6885876428882165998592398.json
| null |
{"id": "MD_6885876428882165998592398", "hash": "688587642888216599859239895408921537297615760695507454104788973398462336124570100214976647782611951231152995996442149589090989966686281977631160171481633"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4964219948937160448592490
|
4964219948937160448592490058523728337477908787623946351310518017003302538081855051781782468130337923359161680727000416825021364939470594026548905174343126
| 2025-04-16T17:11:48
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.32
| null | null | null | null |
CO_3582979090754881515601316
|
3582979090754881515601316960000730451533319015191369880201372460080257927791585880370998876663535302993629045009673799098932210623381873172497669208296504
|
4065841033076553900868858072137190025913064394122969415384012867153167871641541561703828302275228626937068983530173402036243229752310922686961034453054991
|
[
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0
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[
0,
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21.573859267299355
]
] |
[
[
0,
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[
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[
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[
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[
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16.033859267299356
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[
5.767533615249969,
1.0321566860035167e-15,
16.443859267299356
]
] |
[
true,
true,
true
] |
HCo3ORh13
|
Co3HORh13
|
A13B3CD
|
[
"Co",
"H",
"O",
"Rh"
] |
[
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.7222222222222222
] |
[
45,
45,
45,
27,
45,
45,
45,
27,
45,
45,
45,
27,
45,
45,
45,
45,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_746"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9538/MD_8202731161804510158769538.json
| null |
{"id": "MD_8202731161804510158769538", "hash": "8202731161804510158769538849300405072777459081600311558855025231481238477549429231745494159611075788332395586467522486813407473071319035102419230576917972"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1003489179639500556548707
|
10034891796395005565487076609145843493582512647715851790248424767289191850570486951507098990070643347071751109973857754111368260378577488415792859585847938
| 2025-04-16T16:41:55
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.648627
| null | null | null | null |
CO_4694937604305895240487884
|
4694937604305895240487884601719867237844935114183808043575395239968438445415289618778819973955242760604675835586192842301178893211173549938114926571935942
|
6149319939157627695401541891940004284968373638563895904699910626037108162406170696082383877362693345085454256796156210338418208444875243981599058014664711
|
[
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0
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[
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[
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],
[
-0.9416811493280121,
2.323859918193527,
16.442868426729035
]
] |
[
true,
true,
true
] |
HAg4Cu12O
|
Ag4Cu12HO
|
A12B4CD
|
[
"Ag",
"Cu",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.05555555555555555,
0.05555555555555555
] |
[
29,
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29,
47,
29,
29,
29,
47,
29,
29,
29,
47,
29,
29,
29,
47,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_193"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4309/MD_6567341688346500077254309.json
| null |
{"id": "MD_6567341688346500077254309", "hash": "6567341688346500077254309992731596035791312245110184314773375229434598924054588528200465852196073507318358006879910062630623846002220937514521518629512756"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4940861819086624935352096
|
4940861819086624935352096851138411276684700102925755701819721766729441209676011182222946710051174072992789978758811600199510294257644966919903268252806062
| 2025-04-16T17:32:02
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.125258
| null | null | null | null |
CO_1269982798449025933816410
|
1269982798449025933816410466347037918177045587602864146153470636267841817990352852769517108486900992361151814063119897555368046506678864259209493514773961
|
10508129032415667183679845202604446142234999683450100558788124050539824739056243028415306704904325518208356735539718497735085507243924149053588252304873202
|
[
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2.9071356598087568,
5.035306667284037,
0
],
[
0,
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22.120998979580754
]
] |
[
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[
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[
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[
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1.6784355557613457,
12.247332653053837
],
[
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[
0,
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[
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[
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[
-0.4,
0,
16.580998979580755
],
[
0.4,
0,
16.990998979580755
]
] |
[
true,
true,
true
] |
HOTi12V4
|
HOTi12V4
|
A12B4CD
|
[
"H",
"O",
"Ti",
"V"
] |
[
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
23,
23,
23,
23,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_733"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4093/MD_4880170104791327231144093.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_2930202696471846418194405
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HMo4ORh12
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HMo4ORh12
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7847/MD_1009120909220178551767847.json
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PO_4434823746537019503607280
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_4981483506987748179232094
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HAu12OOs4
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Au12HOOs4
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0659/MD_1250815110237461618350659.json
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PO_1010910025424387579218918
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| 2025-04-16T21:12:44
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| null |
[] |
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CO_2800797298105157158810799
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HFe2Ir14O
|
Fe2HIr14O
|
A14B2CD
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[
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| 4
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4487/MD_6921312926024353421144487.json
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PO_1010164309736389257415982
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| 2025-04-16T17:23:23
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.368502
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CO_8147149928053028524703481
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[
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HNb4OPd12
|
HNb4OPd12
|
A12B4CD
|
[
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[
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| 4
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|
[
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6332/MD_8716506323964323979996332.json
| null |
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PO_1012605449730051014322615
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| 2025-04-16T16:49:48
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.509629
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CO_7085055647239345289921755
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[
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true
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HOPd12Rh4
|
HOPd12Rh4
|
A12B4CD
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[
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| 4
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|
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3135/MD_9875164909358905187533135.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_1071828090202778654074584
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HNi4ORh12
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HNi4ORh12
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A12B4CD
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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/1257/MD_8908020986940871080191257.json
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PO_4473631188836033034718722
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_8676430158336429630445409
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HCu4ORe12
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Cu4HORe12
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A12B4CD
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[
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| 4
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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/2671/MD_5801745401285598760512671.json
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PO_4492523071347752812870767
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| 2025-04-16T21:37:17
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -3.732456
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CO_1012560989287626461962668
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true
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HOPt14Re2
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HOPt14Re2
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A14B2CD
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[
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75,
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1
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| 4
| 0
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[
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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/2032/MD_4502810132809463114952032.json
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PO_1014798156456540839202333
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| 2025-04-16T18:29:46
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.579846
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CO_6594632494070275936523807
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[
true,
true,
true
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HCr4OOs12
|
Cr4HOOs12
|
A12B4CD
|
[
"Cr",
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[
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76,
76,
76,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8514/MD_1104556822153764916698514.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"}
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PO_1014989660468562148358646
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| 2025-04-16T21:56:50
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.668318
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CO_9165885269314510284707496
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[
true,
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true
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HCo4OPd12
|
Co4HOPd12
|
A12B4CD
|
[
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[
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1
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| 4
| 0
|
[
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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/9419/MD_1296062656080190978359419.json
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PO_4523587405186437885972924
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| 2025-04-16T17:38:30
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.605883
| null | null | null | null |
CO_1275227979780725144086537
|
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[
true,
true,
true
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HNb4ORu12
|
HNb4ORu12
|
A12B4CD
|
[
"H",
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"O",
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[
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41,
41,
41,
41,
44,
44,
44,
44,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_705"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8322/MD_4583382781490422758558322.json
| null |
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|
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PO_1052536681255992797006007
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| 2025-04-16T21:57:13
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.222791
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CO_5531008411704169234784654
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[
true,
true,
true
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HCr2OOs14
|
Cr2HOOs14
|
A14B2CD
|
[
"Cr",
"H",
"O",
"Os"
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[
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76,
24,
24,
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1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_532"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5983/MD_8815391385902414766665983.json
| null |
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|
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PO_1052592890768933828292861
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| 2025-04-16T15:44:43
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.763547
| null | null | null | null |
CO_3338754928953411652690059
|
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[
true,
true,
true
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HOPt12Sc4
|
HOPt12Sc4
|
A12B4CD
|
[
"H",
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[
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21,
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21,
21,
78,
78,
78,
78,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_173"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1111/MD_2586712156193310658311111.json
| null |
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|
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|
PO_4551971733795505705869812
|
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| 2025-04-16T20:38:45
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.428387
| null | null | null | null |
CO_1230919516890280717638013
|
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[
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] |
[
true,
true,
true
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HAu4Ir12O
|
Au4HIr12O
|
A12B4CD
|
[
"Au",
"H",
"Ir",
"O"
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[
0.2222222222222222,
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[
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77,
77,
79,
77,
77,
77,
79,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_629"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0551/MD_3452588112580945627390551.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_1055588461280582185423484
|
10555884612805821854234842708067198689966211057081921011889001714601671214099340409346522680360049908831475293888408841676429670397580167374746014982585785
| 2025-04-16T18:30:57
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.547277
| null | null | null | null |
CO_6771341921860534368650396
|
6771341921860534368650396862625288360564196578334873719636047601218769699503950123420350297405467283814983579045244067935562214747910616791331846788263581
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] |
[
true,
true,
true
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HCu12OTi4
|
Cu12HOTi4
|
A12B4CD
|
[
"Cu",
"H",
"O",
"Ti"
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[
0.6666666666666666,
0.05555555555555555,
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[
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29,
22,
29,
29,
29,
22,
29,
29,
29,
22,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_498"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8927/MD_3822069526921860093328927.json
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DS_mk2e641eop9w_0
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HNi12ORe4
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0532/MD_1219437782118270871300532.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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Au4HOPd12
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A12B4CD
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data/MD/4658/MD_6622729722856581631754658.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/9706/MD_4984148203575716799799706.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HAu12OZn4
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Au12HOZn4
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8463/MD_1435944347208708312158463.json
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PO_1019097513944541857310716
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_3782847815367692392553490
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HCo4OPt12
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Co4HOPt12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2609/MD_1201169396452689710162609.json
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DS_mk2e641eop9w_0
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DFT-PBE
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HLa3OPt13
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HLa3OPt13
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A13B3CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4480/MD_1321384026420611200294480.json
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PO_4668280684790771971397222
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_4954636990748418956840316
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HNb4ORh12
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HNb4ORh12
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5048/MD_1263283354675856292915048.json
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PO_1020542728245257413509209
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_8579481237194056410652507
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HIr4OW12
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HIr4OW12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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PO_1061805622558886908241952
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HCo4OPt12
|
Co4HOPt12
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A12B4CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7475/MD_6625111495892826036597475.json
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PO_4679112254258046670267465
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| 2025-04-16T21:43:16
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.997794
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CO_1510984634139617594942648
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HAu12OW4
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Au12HOW4
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1903/MD_6334773927301146259321903.json
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PO_1062456162529406941798437
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HORe13Rh3
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HORe13Rh3
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A13B3CD
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[
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[
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[
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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/9804/MD_4246222683417669201699804.json
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PO_1063886662376912878487832
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| 2025-04-16T17:54:59
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.796895
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CO_1689340364456991172020350
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HOPd12Zr4
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HOPd12Zr4
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A12B4CD
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[
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1
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| 4
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[
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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/7637/MD_1289403448562268226557637.json
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PO_1062384802689357747543339
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| 2025-04-16T16:10:10
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.262123
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CO_3796480326140635765579575
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HOOs4Pt12
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HOOs4Pt12
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A12B4CD
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[
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1
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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/6300/MD_6728073141858939991276300.json
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PO_4721422908175062810473219
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| 2025-04-16T20:42:26
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.973656
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CO_4829708843828264137896800
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[
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HORh12Zn4
|
HORh12Zn4
|
A12B4CD
|
[
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[
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45,
45,
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1
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| 4
| 0
|
[
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0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7350/MD_9243445856614152691717350.json
| null |
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PO_4725749032365692842856287
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4725749032365692842856287917389210390605335672455807983123338519926728964189232145143919434760527191543332185091377457004136782342325857870812976153275740
| 2025-04-16T17:15:37
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.879727
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CO_1026714022742979469863258
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10267140227429794698632581385804647822466707774802021536546325327134514116243796275531374333068350356737566011871517751801028555393565062597302138147855661
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[
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HIr12OZn4
|
HIr12OZn4
|
A12B4CD
|
[
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[
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77,
77,
77,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6164/MD_3783544046558611619976164.json
| null |
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PO_4702192540205540073428423
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| 2025-04-16T19:00:21
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.654415
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CO_5428508428101389958093348
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true,
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true
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HAu12Ni4O
|
Au12HNi4O
|
A12B4CD
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[
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[
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1
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| 4
| 0
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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/1790/MD_5883307817756599790461790.json
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PO_1022586347383486911571943
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| 2025-04-16T18:13:40
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.351683
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CO_3965535292098652304371088
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[
true,
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true
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HAu12OTi4
|
Au12HOTi4
|
A12B4CD
|
[
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[
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79,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0269/MD_3486236737196508056620269.json
| null |
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PO_1064276175191795985120418
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| 2025-04-16T18:43:44
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.28174
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CO_5387792619356299302139552
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[
true,
true,
true
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HAg14Cr2O
|
Ag14Cr2HO
|
A14B2CD
|
[
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[
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47,
24,
24,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6666/MD_1049525713978514044766666.json
| null |
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PO_1064178959636174644767113
|
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| 2025-04-16T18:54:58
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.624036
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CO_8931515688822890181831092
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[
true,
true,
true
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HCu12Ni4O
|
Cu12HNi4O
|
A12B4CD
|
[
"Cu",
"H",
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"O"
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[
0.6666666666666666,
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29,
28,
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29,
29,
28,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_657"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5211/MD_1167110465789113466805211.json
| null |
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|
PO_1065532342866746104591946
|
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| 2025-04-16T17:03:28
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.037899
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CO_8636698669615608075313019
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[
true,
true,
true
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HAg4ORu12
|
Ag4HORu12
|
A12B4CD
|
[
"Ag",
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"O",
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[
0.2222222222222222,
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47,
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44,
44,
44,
44,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_149"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8854/MD_2068482536214530414898854.json
| null |
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PO_1022968696663403504966835
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| 2025-04-16T17:30:38
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.451317
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CO_1050755383205960062110359
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true
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HIr12OPt4
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HIr12OPt4
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A12B4CD
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[
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| 4
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[
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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/9992/MD_3763415808276187664549992.json
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PO_1066369677293219065444300
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| 2025-04-16T22:03:29
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.268413
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CO_1962196960882237867478313
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true
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HCu12ORh4
|
Cu12HORh4
|
A12B4CD
|
[
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[
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| 4
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[
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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/1180/MD_2101378604022385166261180.json
| null |
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PO_1066522058187261434238807
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| 2025-04-16T18:26:42
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.550755
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CO_4396275562177504234659245
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true
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HOOs12W4
|
HOOs12W4
|
A12B4CD
|
[
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[
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| 4
| 0
|
[
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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/1416/MD_5027750100206804504331416.json
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PO_1067194760640136238034118
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| 2025-04-16T21:29:37
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.307905
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CO_2520932910472836938034572
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[
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true
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HOSn4W12
|
HOSn4W12
|
A12B4CD
|
[
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1
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| 4
| 0
|
[
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0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2842/MD_3970992061110470258772842.json
| null |
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PO_1024691316257214373232292
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| 2025-04-16T16:33:14
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.720499
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CO_1028860565973285843379876
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[
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true
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HOPd12Ru4
|
HOPd12Ru4
|
A12B4CD
|
[
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1
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| 4
| 0
|
[
0,
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9773/MD_9907511575118240964139773.json
| null |
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PO_4770271491034111237141549
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_1106110176819564671495600
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HFe4ORh12
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Fe4HORh12
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A12B4CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3389/MD_7071463818997166393653389.json
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PO_4775447453442894746734360
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| 2025-04-16T15:40:19
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_4587506462493167549292371
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HOPd2Pt14
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HOPd2Pt14
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A14B2CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6097/MD_3484932131842882214036097.json
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PO_4775707573107616145691615
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| 2025-04-16T16:55:31
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_2670961803882826982358915
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HORe12Rh4
|
HORe12Rh4
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9790/MD_3126812570449341224909790.json
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PO_4781606922449082976250179
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| 2025-04-17T18:26:41
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| null |
[] |
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CO_3148414597710874647204150
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[
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HFe4OOs12
|
Fe4HOOs12
|
A12B4CD
|
[
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[
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1
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| 4
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7276/MD_9799477955758497335447276.json
| null |
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PO_4785560588591084440838266
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| 2025-04-16T16:33:06
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.225602
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CO_7374039267965830710521620
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[
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HNb4Ni12O
|
HNb4Ni12O
|
A12B4CD
|
[
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6513/MD_2783553123089172771976513.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HHf4OOs12
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HHf4OOs12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1274/MD_5121256331465497325161274.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HCu12Ni4O
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Cu12HNi4O
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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| 2025-04-16T18:13:31
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_5081860402615376645587692
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HAg3ORe13
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Ag3HORe13
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A13B3CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2331/MD_1094676855322023470572331.json
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PO_5012620550882683721820647
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| 2025-04-16T18:57:59
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1123658474048282491811217
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HCu3OPt13
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Cu3HOPt13
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A13B3CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2418/MD_8708561960499087295582418.json
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PO_1027020131217453220308601
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| 2025-04-17T18:48:22
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.410535
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CO_1593862490561641198426270
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HIr12ORu4
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HIr12ORu4
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5966/MD_1170704150776864199625966.json
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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 OH. ColabFit, 2023. https://doi.org/10.60732/401689c1
Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet OH. ColabFit, 2023. https://doi.org/10.60732/401689c1This 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_mk2e641eop9w_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS TinNet OH
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-OH 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
748
Number of atoms
13464
Elements included
Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, H, 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:
377 kB
Size of the auto-converted Parquet files:
377 kB
Number of rows:
749