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_4924563439100908423948175
|
492456343910090842394817527304471213391666677975417531538662784155273605896216147036087567839708810079266784967219305581966617525563781454056739763990248
| 2025-04-16T18:55:36
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.268818
| null | null | null | null |
CO_1234089513271783944405496
|
12340895132717839444054967039362845131790276219299389540744850446249251819148734284893688272122286491255079336540491060370407642216398873226559102583218458
|
2890392446225640679032566849754976942329411580727157975106339012642356589410754648721303597810132778189626194890096685656517045267965839002704348339527894
|
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[
0,
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35.9325
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[
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[
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[
1.3983036597963978,
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22.082499999999996
]
] |
[
true,
true,
true
] |
HMn4NOPt11Ru
|
HMn4NOPt11Ru
|
A11B4CDEF
|
[
"H",
"Mn",
"N",
"O",
"Pt",
"Ru"
] |
[
0.05263157894736842,
0.21052631578947367,
0.05263157894736842,
0.05263157894736842,
0.5789473684210527,
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[
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25,
78,
78,
25,
78,
78,
78,
78,
25,
78,
44,
25,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_257"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/8559/MD_6829470421983610298368559.json
| null |
{"id": "MD_6829470421983610298368559", "hash": "6829470421983610298368559094075547259003395147791214550898719841052782912667455457208432524621957135854239781999877302354366280979837433219205257097754297"}
|
{"input": {"ediffg": 0.05, "encut": {"value": 450, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4028144322349616297502239124301263663854446381285356334432667947702206429351758802912926798969881481295004074299236507316639485501574642685784644127582811", "id": "MD_4028144322349616297502239"}
|
PO_1000614930730191100163443
|
10006149307301911001634431963862851350694896094338775071665500217807859962977365264448888885745819688435226370532631358963805996074681389288401824261342675
| 2025-04-16T15:09:28
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.545138
| null | null | null | null |
CO_7104252130312687903146507
|
7104252130312687903146507035400432600426482351040015827245970310231409810936967079934762771969917171992143824506382757011690886008519570492386510672360967
|
11814140511931058577877541550407790258585747974632942409534828215365664967831500594440828674162522432225598604263002177933500160528128297835504021400568431
|
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],
[
1.3866668274213596,
4.160000482264079,
22.033129101496478
]
] |
[
true,
true,
true
] |
HAuNOPt7Rh8
|
AuHNOPt7Rh8
|
A8B7CDEF
|
[
"Au",
"H",
"N",
"O",
"Pt",
"Rh"
] |
[
0.05263157894736842,
0.05263157894736842,
0.05263157894736842,
0.05263157894736842,
0.3684210526315789,
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[
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45,
78,
78,
45,
45,
78,
78,
45,
45,
78,
79,
45,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_103"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/7149/MD_1329232964328200880537149.json
| null |
{"id": "MD_1329232964328200880537149", "hash": "1329232964328200880537149559741019423115453909338637028728299102819245948653440782019001871076136064693741757579684295231292051009426700116182054089576525"}
|
{"input": {"ediffg": 0.05, "encut": {"value": 450, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4028144322349616297502239124301263663854446381285356334432667947702206429351758802912926798969881481295004074299236507316639485501574642685784644127582811", "id": "MD_4028144322349616297502239"}
|
PO_1005713265920712805804394
|
10057132659207128058043945546596912360515477643302848573419055616624423598081240218457670488656071398906295974928067719665033565497588487639115890374318939
| 2025-04-16T21:29:37
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.518902
| null | null | null | null |
CO_9816026939869896282862367
|
9816026939869896282862367713151722513430727243020912801809991760530889425351545520261241301952957295755402499299717112683083603689605463528735143796580880
|
452378857514899311887549849362822212820789687518550601457577081517484031860963637776820160892055284600720815611007601168275540463233994551715715196328535
|
[
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0
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0
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[
0,
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35.94147527845185
]
] |
[
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] |
[
true,
true,
true
] |
HMn8NOPt7Zn
|
HMn8NOPt7Zn
|
A8B7CDEF
|
[
"H",
"Mn",
"N",
"O",
"Pt",
"Zn"
] |
[
0.05263157894736842,
0.42105263157894735,
0.05263157894736842,
0.05263157894736842,
0.3684210526315789,
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[
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78,
78,
25,
25,
78,
78,
25,
25,
78,
30,
25,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_91"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/1886/MD_9628454603053590227851886.json
| null |
{"id": "MD_9628454603053590227851886", "hash": "9628454603053590227851886074959478851142645173288712934693483323147486883742130813624146536675239736263377330852048452000479822468131243224241255389935080"}
|
{"input": {"ediffg": 0.05, "encut": {"value": 450, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4028144322349616297502239124301263663854446381285356334432667947702206429351758802912926798969881481295004074299236507316639485501574642685784644127582811", "id": "MD_4028144322349616297502239"}
|
PO_1004809452084095328590938
|
10048094520840953285909386035237380569726213585710056382668681116113215169256481991106132079379537460873651175340507197551375370447443835020216381277364908
| 2025-04-16T17:25:54
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -3.653659
| null | null | null | null |
CO_1218283273655584348294429
|
12182832736555843482944292972026390033945929385065632766742169324281309710540806321460053116058962902237958326815302003261883454645305734392865967271423977
|
5163962389874282710087069429586912234227258074709522133462902775819223325336589044451762847130743951941902679581570769503014587901933188547316230325069120
|
[
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[
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4.165135874903987,
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] |
[
true,
true,
true
] |
HNNiOPt7Zn8
|
HNNiOPt7Zn8
|
A8B7CDEF
|
[
"H",
"N",
"Ni",
"O",
"Pt",
"Zn"
] |
[
0.05263157894736842,
0.05263157894736842,
0.05263157894736842,
0.05263157894736842,
0.3684210526315789,
0.42105263157894735
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[
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30,
78,
78,
30,
30,
78,
78,
30,
30,
78,
28,
30,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_182"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/7006/MD_3656978719598626211447006.json
| null |
{"id": "MD_3656978719598626211447006", "hash": "3656978719598626211447006635624187736008275204034479254077233540680410926529478611908997229025396298040317440744629833844607478938327389472223439505515657"}
|
{"input": {"ediffg": 0.05, "encut": {"value": 450, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4028144322349616297502239124301263663854446381285356334432667947702206429351758802912926798969881481295004074299236507316639485501574642685784644127582811", "id": "MD_4028144322349616297502239"}
|
PO_4950623151976017338630930
|
4950623151976017338630930215560087108266415392022510544679380322588476894770908854045125417864982498630408693362774843054031528047299958087932764959738140
| 2025-04-16T17:18:29
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.829468
| null | null | null | null |
CO_7486307693938793015873436
|
7486307693938793015873436891752378628549822799349551856865769414408668544601548238438265713316545475348258015297250597976708428318998066351284134073866849
|
1037785032279718479959457835582130315906861665950586387419848249583841284543364407778314045163521027679649621832157135227096560021167830061982232145983216
|
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0
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[
0,
5.568507271403254,
0
],
[
0,
0,
35.90629387904376
]
] |
[
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15
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] |
[
true,
true,
true
] |
HIr8NOPt7Zn
|
HIr8NOPt7Zn
|
A8B7CDEF
|
[
"H",
"Ir",
"N",
"O",
"Pt",
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| 6
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|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/0104/MD_1044806934351958926300104.json
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PO_1006871977099597877212467
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| 2025-04-16T19:01:02
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.040253
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CO_7645001141610179767183780
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HCoNOPt7Zn8
|
CoHNOPt7Zn8
|
A8B7CDEF
|
[
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78,
30,
30,
78,
27,
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8,
1,
7
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/1937/MD_3081020630974615514881937.json
| null |
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|
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PO_1009789984701563349003130
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| 2025-04-16T16:24:36
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.643518
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CO_3164263444807522621791002
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[
true,
true,
true
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HFe8IrNOPt7
|
Fe8HIrNOPt7
|
A8B7CDEF
|
[
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78,
78,
26,
26,
78,
77,
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8,
1,
7
] | 19
| 6
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|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4485/MD_1341473952847159594304485.json
| null |
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|
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PO_4479073116074547713820640
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| 2025-04-16T15:45:08
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.624116
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CO_9156579056603471469017978
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[
true,
true,
true
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HIr8NOPdPt7
|
HIr8NOPdPt7
|
A8B7CDEF
|
[
"H",
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[
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78,
77,
77,
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46,
77,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
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[
"tinnet_N_101"
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/1540/MD_5188223808080581785221540.json
| null |
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|
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PO_4543239111922150714075110
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| 2025-04-16T21:27:46
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -3.998982
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CO_5909227782152142443622766
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[
true,
true,
true
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HCuNOPd8Pt7
|
CuHNOPd8Pt7
|
A8B7CDEF
|
[
"Cu",
"H",
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[
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78,
78,
46,
46,
78,
29,
46,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_75"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/6458/MD_1023731881447237168016458.json
| null |
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|
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|
PO_4548971231226068487227688
|
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| 2025-04-16T16:29:44
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.12544
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CO_4391602945784920327681622
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439160294578492032768162284378414639954703095237384080434534860919615042256096490922597153017715380335542182426954379005661744313379824043872103425860050
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HNNi8OPt7Ru
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HNNi8OPt7Ru
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A8B7CDEF
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/4760/MD_1161640013005258091254760.json
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PO_1054117909847194889531129
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DS_ffsgl0wufoft_0
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VASP
|
rPBE
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CO_1030112634043939237249330
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HIrNOPt11Zn4
|
HIrNOPt11Zn4
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A11B4CDEF
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[
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/2023/MD_1949043232432003011082023.json
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PO_4592456374170171425019978
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| 2025-04-16T21:43:25
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -3.904376
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CO_1071258912381205061835544
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HCu8NOPt8
|
Cu8HNOPt8
|
A8B8CDE
|
[
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29,
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7
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| 5
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|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/2958/MD_8603736990229793864332958.json
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PO_4576647441313256974928284
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| 2025-04-16T17:45:47
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.898589
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CO_1117855428910698356509991
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HNOPt11Rh4Zn
|
HNOPt11Rh4Zn
|
A11B4CDEF
|
[
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78,
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30,
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8,
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| 6
| 0
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[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/1628/MD_9147103838198386307451628.json
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PO_1057505232616211859124449
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| 2025-04-16T18:52:13
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.06444
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CO_1113356401337122470257702
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[
true,
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true
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HNNiOPt11Zn4
|
HNNiOPt11Zn4
|
A11B4CDEF
|
[
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28,
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1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/3135/MD_1317431718762628382443135.json
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PO_1059633121872048851261031
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| 2025-04-16T17:47:45
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.942776
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CO_6830404483613294149317957
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true,
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true
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HFeIr4NOPt11
|
FeHIr4NOPt11
|
A11B4CDEF
|
[
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78,
77,
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26,
77,
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1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/9790/MD_3865415804005922452779790.json
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PO_4672130687788320149315990
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| 2025-04-16T17:55:11
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.430682
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CO_1120101365824012862793005
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[
true,
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true
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HFe4NNiOPt11
|
Fe4HNNiOPt11
|
A11B4CDEF
|
[
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78,
78,
26,
78,
28,
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8,
1,
7
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/2609/MD_2013422228434883325402609.json
| null |
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PO_1061828331346616718659185
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| 2025-04-16T15:14:08
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.71441
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CO_6163282290183976513192010
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true,
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HCuIr8NOPt7
|
CuHIr8NOPt7
|
A8B7CDEF
|
[
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[
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77,
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29,
77,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
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[
"tinnet_N_138"
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/0755/MD_6080511706245923444320755.json
| null |
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|
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PO_4687269579871316957326461
|
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| 2025-04-16T21:27:46
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.488895
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CO_2268829733898637084037147
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22
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[
true,
true,
true
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HNNi5OPt11
|
HNNi5OPt11
|
A11B5CDE
|
[
"H",
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[
0.05263157894736842,
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0.2631578947368421,
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78,
78,
78,
28,
78,
28,
28,
8,
1,
7
] | 19
| 5
| 0
|
[
0,
0,
0
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[
"tinnet_N_301"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/5350/MD_1322327560121075083555350.json
| null |
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|
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|
PO_4688914963787073673854958
|
4688914963787073673854958298227746623212275336144800902192211831012320079685914360152672557956298380189723693221704737460093831239101968293608390676669992
| 2025-04-16T21:13:01
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.440474
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CO_1283578202503143189845473
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12835782025031431898454735622787037376155108706514080673217413309553869362483581728860387072980461032611394352521844581281565611607902075593341628618049439
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[
true,
true,
true
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HNOPt8Rh8
|
HNOPt8Rh8
|
A8B8CDE
|
[
"H",
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[
0.05263157894736842,
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78,
45,
45,
78,
78,
45,
8,
1,
7
] | 19
| 5
| 0
|
[
0,
0,
0
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[
"tinnet_N_187"
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/8813/MD_9757863239647704009008813.json
| null |
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|
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|
PO_1021890577595215625395190
|
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| 2025-04-17T18:16:17
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.474334
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CO_9708466420848611875572279
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HNOPt7Ru8Zn
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HNOPt7Ru8Zn
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A8B7CDEF
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/6539/MD_3072271414421591953036539.json
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PO_1062389268096264123149677
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DS_ffsgl0wufoft_0
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VASP
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rPBE
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CO_8736246773432933822431276
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HIr8NOPt7Zn
|
HIr8NOPt7Zn
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A8B7CDEF
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/6456/MD_8132274520725063257926456.json
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PO_4745919192007590482623116
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| 2025-04-16T17:45:43
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
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CO_8015354957384041674686251
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HFe8NOPt7Rh
|
Fe8HNOPt7Rh
|
A8B7CDEF
|
[
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| 6
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[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/2732/MD_1885669329656030161412732.json
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PO_1066263621710366364773025
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| 2025-04-16T16:05:15
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.16228
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CO_9047168074493618905464038
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HCrNOPt7Ru8
|
CrHNOPt7Ru8
|
A8B7CDEF
|
[
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44,
44,
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24,
44,
8,
1,
7
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4190/MD_6325544898529119304914190.json
| null |
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PO_1024689683577383895335902
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| 2025-04-16T19:57:36
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.638093
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CO_8713144461659854716142338
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[
true,
true,
true
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HCrNOOs8Pt7
|
CrHNOOs8Pt7
|
A8B7CDEF
|
[
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"H",
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[
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76,
76,
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24,
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1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/0267/MD_5950062679705021876480267.json
| null |
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|
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PO_1068989875107727364126850
|
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| 2025-04-16T17:54:49
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.843281
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CO_9012041042315227042839081
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[
true,
true,
true
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HFe8IrNOPt7
|
Fe8HIrNOPt7
|
A8B7CDEF
|
[
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[
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77,
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7
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/3680/MD_1091179242934503146053680.json
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PO_1027028770963396714744891
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| 2025-04-16T18:47:35
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.816888
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CO_1030674750383862765059186
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[
true,
true,
true
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HFe4IrNOPt11
|
Fe4HIrNOPt11
|
A11B4CDEF
|
[
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[
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78,
78,
26,
78,
77,
26,
8,
1,
7
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| 6
| 0
|
[
0,
0,
0
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[
"tinnet_N_274"
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/3352/MD_1049121202473296090843352.json
| null |
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PO_1073003821908641479844172
|
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| 2025-04-16T16:07:30
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.502241
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CO_7546610456566454917836089
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[
true,
true,
true
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HCo8NOPt7Zn
|
Co8HNOPt7Zn
|
A8B7CDEF
|
[
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"N",
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"Pt",
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[
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78,
78,
27,
27,
78,
30,
27,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_156"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/0448/MD_2483458986602188454600448.json
| null |
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|
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|
PO_5055332810432029580815805
|
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| 2025-04-16T21:30:02
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.841382
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CO_4508683183146574761468000
|
4508683183146574761468000796656790575000474202683959179877389321167608881331079653179026006964990053105503166189016937851697119509731757513097872111764856
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[
true,
true,
true
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HCuIr8NOPt7
|
CuHIr8NOPt7
|
A8B7CDEF
|
[
"Cu",
"H",
"Ir",
"N",
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"Pt"
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[
0.05263157894736842,
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77,
77,
78,
78,
77,
77,
78,
29,
77,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_95"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/5081/MD_9231086128878289380765081.json
| null |
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|
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|
PO_5056740953977016497983265
|
5056740953977016497983265578185327761277107042189293543597415036365367067443143717943086124561381494824399000308705650001501976872349738257340101837205887
| 2025-04-16T21:12:41
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.310497
| null | null | null | null |
CO_9840248618062985278826351
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9840248618062985278826351055480851058135570777635607279962138948495845067402523680297518311864780976561243057854270906539375376498050086665631369752601470
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22
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[
true,
true,
true
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HNNi4OPt11Zn
|
HNNi4OPt11Zn
|
A11B4CDEF
|
[
"H",
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"Ni",
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[
0.05263157894736842,
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28,
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78,
78,
78,
28,
78,
30,
28,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_298"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/6444/MD_1991501442394078137326444.json
| null |
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|
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|
PO_1072179390139388557232396
|
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| 2025-04-16T21:37:22
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.737256
| null | null | null | null |
CO_1066092064664818517562899
|
10660920646648185175628996714793299605546528222324595423559948599752693005839966362803069307882848972763725753111659042022096688183627899188449306484896638
|
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HFeNOPt7Rh8
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FeHNOPt7Rh8
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A8B7CDEF
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[
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| 6
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[
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/8488/MD_1162165376158224952148488.json
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PO_5059110319803397050853477
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| 2025-04-16T21:43:16
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.493312
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CO_1193020358046028348248469
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HNOOs4Pt12
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HNOOs4Pt12
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A12B4CDE
|
[
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| 5
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[
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/0898/MD_6118598214088908425410898.json
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PO_1074311909288156898216028
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| 2025-04-17T18:26:41
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -6.068987
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CO_1830255572820651140974912
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true,
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true
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HMoNNb4OPt11
|
HMoNNb4OPt11
|
A11B4CDEF
|
[
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| 6
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0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/6416/MD_2732024976034576862806416.json
| null |
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PO_1080671817792360208267369
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| 2025-04-16T17:26:47
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.86627
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CO_6828093679672358792410034
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[
true,
true,
true
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HCrIr8NOPt7
|
CrHIr8NOPt7
|
A8B7CDEF
|
[
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[
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77,
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24,
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8,
1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4293/MD_5342020973937007486784293.json
| null |
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|
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PO_1080542151917124521489828
|
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| 2025-04-16T20:30:11
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -3.590244
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CO_5058328040665218726407976
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true,
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true
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HCuNOPt7Zn8
|
CuHNOPt7Zn8
|
A8B7CDEF
|
[
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30,
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1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4791/MD_2390088910645725686504791.json
| null |
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|
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|
PO_5176631779336320066132099
|
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| 2025-04-16T17:26:48
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.364669
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CO_7623989829941995097111564
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HCuNOPt7Ru8
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CuHNOPt7Ru8
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A8B7CDEF
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[
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/3447/MD_7093155153271628461823447.json
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PO_1031386168401800233445278
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DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
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CO_1027292674938554030441945
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true
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HAu4NOPt12
|
Au4HNOPt12
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A12B4CDE
|
[
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| 5
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[
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/4015/MD_1137491013790443716344015.json
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PO_1032962044957166763072621
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| 2025-04-16T16:03:51
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
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CO_1132817633075346790958872
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true
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HCr8IrNOPt7
|
Cr8HIrNOPt7
|
A8B7CDEF
|
[
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7
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| 6
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[
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0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4876/MD_7948373625667978117384876.json
| null |
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PO_1086391530700780171386167
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| 2025-04-16T21:43:16
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -6.078709
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CO_5864933690950185003677605
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[
true,
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true
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HNOPt7RuW8
|
HNOPt7RuW8
|
A8B7CDEF
|
[
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78,
74,
74,
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44,
74,
8,
1,
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] | 19
| 6
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|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/5633/MD_4078024821227466287025633.json
| null |
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PO_1035815477266849676785347
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| 2025-04-16T19:01:02
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.059332
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CO_1004403101620748079573401
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[
true,
true,
true
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HFeNOPt7Zn8
|
FeHNOPt7Zn8
|
A8B7CDEF
|
[
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| 6
| 0
|
[
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/2501/MD_3813076368130489590562501.json
| null |
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|
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PO_5324731112979742774902508
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| 2025-04-16T18:49:27
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -5.366439
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CO_1226341199766914188087107
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12263411997669141880871074972731732706018692479291931671153563912860838637408395524863218501396081927643593550584403725086070936982434533984677419591792843
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HCoNOPt7Ru8
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CoHNOPt7Ru8
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A8B7CDEF
|
[
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0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/2756/MD_8874868180063893097252756.json
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PO_5328603200810206629126636
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| 2025-04-16T18:46:47
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DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.410522
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CO_1008471478429516507195486
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[
true,
true,
true
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HCu8FeNOPt7
|
Cu8FeHNOPt7
|
A8B7CDEF
|
[
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29,
29,
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26,
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8,
1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/3569/MD_9258670192260182531233569.json
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PO_5338934321415714619479181
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| 2025-04-16T18:04:13
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.115375
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CO_8205219113533591197769713
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[
true,
true,
true
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HAg4NOPt11Rh
|
Ag4HNOPt11Rh
|
A11B4CDEF
|
[
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78,
47,
78,
45,
47,
8,
1,
7
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| 6
| 0
|
[
0,
0,
0
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[
"tinnet_N_233"
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/2746/MD_7443630911640352508462746.json
| null |
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PO_1095807557808288424899373
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| 2025-04-16T16:07:38
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.22012
| null | null | null | null |
CO_1033106286887542937150861
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[
true,
true,
true
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HNNi8OPt7Zn
|
HNNi8OPt7Zn
|
A8B7CDEF
|
[
"H",
"N",
"Ni",
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[
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78,
28,
28,
78,
30,
28,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_40"
] | null |
data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/2599/MD_2206184421253328657752599.json
| null |
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|
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PO_1039060444052284611649625
|
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| 2025-04-16T18:22:24
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.691072
| null | null | null | null |
CO_8915464991263237584841061
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[
true,
true,
true
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HFe4NOPt11Rh
|
Fe4HNOPt11Rh
|
A11B4CDEF
|
[
"Fe",
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[
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26,
78,
78,
78,
78,
26,
78,
45,
26,
8,
1,
7
] | 19
| 6
| 0
|
[
0,
0,
0
] |
[
"tinnet_N_279"
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/7648/MD_8444927873760709934287648.json
| null |
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|
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|
PO_5365807331319770173673050
|
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| 2025-04-16T18:44:52
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.403969
| null | null | null | null |
CO_7828941005350155478360613
|
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HCu8NOPt7Rh
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Cu8HNOPt7Rh
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A8B7CDEF
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/7852/MD_3346931947399191573877852.json
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PO_1039487631829109701156873
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DS_ffsgl0wufoft_0
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VASP
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rPBE
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[] |
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CO_4709363209670724950048305
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HFeNOPt7Ru8
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FeHNOPt7Ru8
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A8B7CDEF
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[
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[
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data/MD/2239/MD_4028144322349616297502239.json
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data/MD/9635/MD_2992831215050316758269635.json
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PO_5407446352276400111232300
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| 2025-04-16T18:32:22
|
DS_ffsgl0wufoft_0
| 1
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VASP
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rPBE
| null |
[] |
[] | null | null | null | null | -6.035769
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CO_4135368931186704588186411
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HFeMo8NOPt7
|
FeHMo8NOPt7
|
A8B7CDEF
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[
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| 6
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[
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4389/MD_4787588740644308103834389.json
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PO_1041014330671178300676143
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| 2025-04-16T17:08:48
|
DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -2.856401
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CO_1853577311483206212452796
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HAu4CuNOPt11
|
Au4CuHNOPt11
|
A11B4CDEF
|
[
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| 6
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[
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/1742/MD_8409272184843931952641742.json
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PO_1099366214409886476702111
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| 2025-04-16T21:13:40
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.28679
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CO_1275597195115610052746037
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HCoNOPt7Zn8
|
CoHNOPt7Zn8
|
A8B7CDEF
|
[
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| 6
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|
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/4892/MD_4471196719479983100674892.json
| null |
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PO_5454211291444767902470434
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| 2025-04-16T20:58:52
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DS_ffsgl0wufoft_0
| 1
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VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.5212
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CO_2451874445098007110222112
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true
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HFeNNi8OPt7
|
FeHNNi8OPt7
|
A8B7CDEF
|
[
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| 6
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0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/8087/MD_6321170235687950323108087.json
| null |
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PO_5466012078767932349810861
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| 2025-04-16T16:05:31
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -3.505429
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CO_1287968880103133210630288
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true,
true,
true
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HAg8NOPdPt7
|
Ag8HNOPdPt7
|
A8B7CDEF
|
[
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[
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0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/5117/MD_1121424281707714324635117.json
| null |
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PO_1100131729722291160609938
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| 2025-04-16T15:42:34
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.659642
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CO_6462051634999630960775662
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true,
true,
true
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HCoNOPt7Rh8
|
CoHNOPt7Rh8
|
A8B7CDEF
|
[
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/1622/MD_1256936305553229095331622.json
| null |
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PO_5479293417276156474791797
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| 2025-04-16T17:20:02
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.150637
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CO_5984707495231654714559699
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[
true,
true,
true
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HCoNOPd8Pt7
|
CoHNOPd8Pt7
|
A8B7CDEF
|
[
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[
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27,
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8,
1,
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| 6
| 0
|
[
0,
0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/7920/MD_3058246712097517916637920.json
| null |
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|
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PO_5532037148888455478884033
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| 2025-04-16T18:12:40
|
DS_ffsgl0wufoft_0
| 1
|
VASP
|
rPBE
| null |
[] |
[] | null | null | null | null | -4.954454
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CO_1289523994336817544188129
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12895239943368175441881297623521449767266961468411427100718378087152691253194929003866195176622627391515605012553549338805082806794364688127613332613917354
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[
true,
true,
true
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HIrMn4NOPt11
|
HIrMn4NOPt11
|
A11B4CDEF
|
[
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[
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78,
78,
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77,
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1,
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] | 19
| 6
| 0
|
[
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0,
0
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[
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data/MD/2239/MD_4028144322349616297502239.json
|
data/MD/0651/MD_7263217937593158708540651.json
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DS_ffsgl0wufoft_0
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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 N. ColabFit, 2023. https://doi.org/10.60732/81faec41
Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet N. ColabFit, 2023. https://doi.org/10.60732/81faec41This 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_ffsgl0wufoft_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS TinNet N
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-N 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 {100}-terminated Pt-based bimetallic surfaces doped with a third element. 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
329
Number of atoms
6251
Elements included
Ag, Au, Cd, Co, Cr, Cu, Fe, H, Hf, Ir, Mn, Mo, N, Nb, Ni, O, Os, Pd, Pt, Re, Rh, Ru, Sc, Tc, V, W, Zn
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
- 8
Size of downloaded dataset files:
171 kB
Size of the auto-converted Parquet files:
171 kB
Number of rows:
330