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_3505508900863806776676985
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| 2025-04-16T18:44:19
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.889131
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CO_7822919854641674661425539
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Ag6Pd2
|
Ag3Pd
|
A3B
|
[
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_557"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3515354694779982644729686
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| 2025-04-16T20:45:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.884438
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CO_1080111899747183466340484
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Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
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[
0.5714285714285714,
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[
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47,
47,
47
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| 3
|
[
1,
1,
1
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[
"fcc_232"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3553432057082754936392882
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| 2025-04-16T21:30:02
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.071105
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| null | null | null | null | null | 0.244164
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CO_1200636020555200645001431
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[
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"fcc_590"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3563684082489540622506521
|
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| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -19.011912
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[
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[
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0.023901607582120694
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] | true
| null | null | null | null | null | 0.002693
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CO_1035241600438227352380602
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|
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[
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[
true,
true,
true
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Ag5Pd
|
Ag5Pd
|
A5B
|
[
"Ag",
"Pd"
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[
0.8333333333333334,
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[
47,
47,
47,
47,
47,
46
] | 6
| 2
| 3
|
[
1,
1,
1
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[
"unrelaxed_49"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3566323769321157938657331
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| 2025-04-16T18:10:37
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.524636
|
[
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[
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0.08126188131970613,
-1.1209941501066212
]
] | true
| null | null | null | null | null | 0.327559
| 0.205005
| null |
CO_1109956742317076104151609
|
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|
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|
[
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[
2.0138,
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8.0552
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[
4.0276,
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[
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[
4.0276,
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0
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[
6.0414,
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2.0138
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] |
[
true,
true,
true
] |
Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.4,
0.6
] |
[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_98"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3565717776280778850645733
|
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| 2025-04-16T17:23:23
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.386938
|
[
[
0.17663,
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0.050289
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0
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[
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[
0.076362,
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[
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[
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0.192649688722884
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[
-0.192649688722884,
0.192649688722884,
-6.545963584815251
]
] | true
| null | null | null | null | null | 0.327374
| 0.21733
| null |
CO_8044397478420622347251432
|
8044397478420622347251432159175561230484622509452659178298232949517691426156867147123514959883249865136285011613800428157813074778258934156682728914323153
|
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[
4.09642857143,
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[
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[
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[
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[
true,
true,
true
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Ag2Pd5
|
Ag2Pd5
|
A5B2
|
[
"Ag",
"Pd"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
46,
46,
46,
46,
46,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_106"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4016114401424524075750178
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| 2025-04-16T17:32:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.693928
|
[
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[
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[
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0.5730076681303347
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| null | null | null | null | null | 0.410986
| 0.186903
| null |
CO_1200346011113373219778212
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[
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[
true,
true,
true
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Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
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[
0.5714285714285714,
0.42857142857142855
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[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_190"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4007955245281663672489429
|
4007955245281663672489429734746447949365199651096498213821412991231672714896719516471870591634937826338169922365650071620844566420357695703898267836042873
| 2025-04-17T17:56:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.867021
|
[
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0.195925,
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[
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0.012034,
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[
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[
0.3094914807411484,
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-1.1685189376609837
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] | true
| null | null | null | null | null | 0.339352
| 0.103962
| null |
CO_6915582651856113578845831
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|
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0
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0,
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[
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[
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[
7.9895,
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7.9895
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[
9.986875,
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[
true,
true,
true
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Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
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[
0.25,
0.75
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[
46,
46,
46,
46,
46,
46,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_281"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4013192006228958546432049
|
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| 2025-04-16T15:14:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.391409
|
[
[
0.090231,
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-0.177546
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[
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0.072441,
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[
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[
0.007039,
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0.003551
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[
0.09798,
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0.194738
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[
[
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0.038489717174590425
],
[
-0.038489717174590425,
0.038489717174590425,
-2.070078480568095
]
] | true
| null | null | null | null | null | 0.390394
| 0.187631
| null |
CO_9798802485593469787976914
|
9798802485593469787976914544068970512537350621368295572612728888425777030457515605953829629311944065374658847563209914304924330956883943097651290345094676
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[
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0
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[
0,
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[
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0
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[
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[
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[
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[
2.043,
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[
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4.08600002,
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0
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[
6.12900002,
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2.04299998
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[
6.129,
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4.08600002
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] |
[
true,
true,
true
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Ag6Pd3
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
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[
0.6666666666666666,
0.3333333333333333
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[
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_3"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4022846906413266649774691
|
4022846906413266649774691015749877814879957354720392991118332241766601550817133314158788004344282553129348615807176539860258957114121987931028159306430404
| 2025-04-16T16:20:54
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.820789
|
[
[
0,
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0
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[
0,
0.01775,
0
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[
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0
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[
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[
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0
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[
0,
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0
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[
0,
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0
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[
[
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0,
0
],
[
0,
-10.747264743176645,
0
],
[
0,
0,
-10.38652050204797
]
] | true
| null | null | null | null | null | 0.323636
| 0.164256
| null |
CO_1212009071855736725838858
|
12120090718557367258388589180143341937228246212635233909214109571986436577955149975073220595881400695405825920087436636058118031751529608406263641724531986
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|
[
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0
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[
0,
0,
3.397921
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[
15.2906445,
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15.2906445
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[
[
0,
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0
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[
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[
1.69896048,
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[
3.39792097,
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[
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[
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[
11.89272353,
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11.89272353
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[
13.59168402,
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13.59168402
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] |
[
true,
true,
true
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Ag7Pd2
|
Ag7Pd2
|
A7B2
|
[
"Ag",
"Pd"
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[
0.7777777777777778,
0.2222222222222222
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[
46,
46,
47,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_6"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4023640162774620959948032
|
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| 2025-04-16T21:21:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.818145
|
[
[
0.000083,
0.000118,
-0.000007
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[
-0.000085,
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0.000007
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[
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[
0.000001,
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0
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[
0.000185,
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[
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[
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0.00004773996347769451
],
[
0.00007057211992354842,
0.00004773996347769451,
-0.0009973501065666179
]
] | true
| null | null | null | null | null | 0.000331
| 0.00019
| null |
CO_8779106253698076717088607
|
8779106253698076717088607250975615231242056876094140049089038040361193307854387749492445839301578795374660738676925352842350401738491717803564925217604629
|
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|
[
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[
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[
0.000464705050734,
0.0004769511579424,
4.069097564636751
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[
[
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[
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2.03474
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[
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[
2.02242328,
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4.06957046
],
[
-0.034139,
2.0566645,
2.03477828
]
] |
[
true,
true,
true
] |
Ag3Pd2
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.6,
0.4
] |
[
47,
47,
47,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_0"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4024818444240064241115911
|
4024818444240064241115911677882936122711249964954459399585498016582560350853078486275317531092368605848389923736562351626336055942440859697939377721041699
| 2025-04-16T21:57:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.473339
|
[
[
0.113966,
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[
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0.084109,
0.005491
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0
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[
0,
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0
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[
0.084997,
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[
-0.084997,
0.084997,
0.177427
]
] |
[
[
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[
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-0.06467976981568747
],
[
0.06467976981568747,
-0.06467976981568747,
-0.6070700516190303
]
] | true
| null | null | null | null | null | 0.214311
| 0.126736
| null |
CO_6210850658985661182130688
|
6210850658985661182130688670410392710112151920007062764158935674150219006564353385312683354365145446520822442470744586358055317446113993144984729265256767
|
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|
[
[
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0
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[
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8.04425
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[
4.022125,
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2.0110625
]
] |
[
[
0,
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0
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[
2.0110625,
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2.0110625
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[
2.0110625,
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4.022125
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[
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4.022125
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[
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[
0,
2.0110625,
6.0331875
],
[
0,
4.022125,
8.04425
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
] |
[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_375"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4038510934982551147176667
|
4038510934982551147176667410080490527892765744927958949289086277724857960085102980120633580148986163922997191047426889616006105204758728175421891448346456
| 2025-04-16T21:13:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -35.217049
|
[
[
0,
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0.079009
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[
0,
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0.013501
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[
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0.100594,
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[
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[
0,
0.005381,
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[
0,
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[
0,
0.088045,
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[
0,
0.00142,
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[
0,
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0.118807
],
[
0,
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0.103123
]
] |
[
[
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0.11007707096177502,
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[
0.11007707096177502,
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-0.03412432006375773
],
[
0.11007707096177502,
-0.03412432006375773,
-1.7775381543770608
]
] | true
| null | null | null | null | null | 0.168018
| 0.088937
| null |
CO_7600363561796185189236660
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[
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[
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[
0,
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[
true,
true,
true
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Ag7Pd3
|
Ag7Pd3
|
A7B3
|
[
"Ag",
"Pd"
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[
0.7,
0.3
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[
46,
46,
46,
47,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_218"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4033220467916424949061064
|
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| 2025-04-16T15:09:27
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -13.366555
|
[
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0,
0,
0
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[
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0.209477,
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0,
0,
0
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[
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[
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0.008217933049505912,
3.320239120264558
]
] | true
| null | null | null | null | null | 0.362825
| 0.181412
| null |
CO_5093591008983836737369812
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0,
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[
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[
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[
3.99475,
0,
3.99475
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[
5.992125,
0,
5.992125
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[
true,
true,
true
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Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
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[
0.75,
0.25
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[
46,
47,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_228"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4033841503958569093708599
|
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| 2025-04-16T16:28:19
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.147522
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[
[
0.040562,
0.051318,
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0.013639,
0.123148,
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[
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[
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[
0.086491,
0.08905,
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[
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0.090594
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[
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[
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-1.8214701783924823
]
] | true
| null | null | null | null | null | 0.271479
| 0.197746
| null |
CO_4328101507327874338678484
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|
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[
0,
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[
4.0495,
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0
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[
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0
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[
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4.0495
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[
6.07425,
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6.07425
]
] |
[
true,
true,
true
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Ag5Pd5
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
46,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_199"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4040999456553994561353762
|
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| 2025-04-16T17:07:30
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -44.489881
|
[
[
0,
0,
0.002592
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[
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0.059808,
0
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[
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[
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0.064521,
-0.180947
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[
0,
0,
0
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[
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0
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[
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-0.8831015334637596,
0
],
[
0,
0,
-0.5496524360397832
]
] | true
| null | null | null | null | null | 0.202652
| 0.109439
| null |
CO_1817804034051212976290181
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1817804034051212976290181824397288642085757990543983283268353614795837709778090956476828303305799914483644366088616889334318305134299480498111692039853556
|
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|
[
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0
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[
3.96433333333,
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[
[
0,
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0
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[
1.98216667,
2e-8,
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[
1.98216667,
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3.96433335
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[
3.96433335,
0,
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3.96433335,
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0
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[
1.98216665,
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0
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[
3.96433333,
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1.98216671
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] |
[
true,
true,
true
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AgPd8
|
AgPd8
|
A8B
|
[
"Ag",
"Pd"
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[
0.1111111111111111,
0.8888888888888888
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[
46,
46,
46,
46,
46,
46,
46,
46,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_25"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4056969005694873075098950
|
4056969005694873075098950959138845419054896831336524526914375677976224462723010535476779341870093482811723491374644336221507788875023820854507889094115299
| 2025-04-16T18:46:05
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.28156
|
[
[
0.227664,
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0
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[
-0.227664,
0.012318,
0
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[
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0
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0.10006,
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0
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[
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0.076406,
0
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[
0,
0,
0
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[
-0.079096,
-0.076406,
0
]
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[
[
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0
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[
-0.021098420675099972,
-1.1552367541865602,
0
],
[
0,
0,
-1.1347147617506468
]
] | true
| null | null | null | null | null | 0.227997
| 0.136635
| null |
CO_1987400478479203208322583
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1987400478479203208322583973736078387023998121228366052519843242133896333908492389908875563264411336697300555219781132506601084773791018385647774041052598
|
705116777433586791165389657248530736376740331918860647633392637048971662981060337901897444340572180211375104882295470040014329693024843248277354920559787
|
[
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0,
0,
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[
4.03385714286,
2.01692857143,
2.01692857143
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[
2.01692857143,
-6.050785714289999,
0
]
] |
[
[
0,
0,
0
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[
2.01692857,
2e-8,
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[
2.01692859,
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2e-8
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[
2.01692855,
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[
4.03385716,
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0
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[
4.03385712,
-2.01692857,
-2.01692859
],
[
4.03385714,
-4.03385716,
-2e-8
]
] |
[
true,
true,
true
] |
Ag3Pd4
|
Ag3Pd4
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
46,
46,
46,
46,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_189"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4048398064271760799927218
|
4048398064271760799927218800846049299798996262295456204759508072726273994600936063805433446715721865677896969802379943576370541341109604210255994679273756
| 2025-04-16T21:27:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.127449
|
[
[
0.194949,
0.016072,
0
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[
-0.194949,
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0
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[
0.015511,
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0
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[
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0
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[
0.01396,
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0
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[
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0
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[
0.175238,
0.00817,
0
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[
-0.01396,
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0
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[
[
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0
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[
-0.01301106377016282,
-1.431993732783191,
0
],
[
0,
0,
-1.2355545222838213
]
] | true
| null | null | null | null | null | 0.19561
| 0.183299
| null |
CO_1266309087179961189479281
|
12663090871799611894792816106519182526191266836329900799744324478090501991104688370071715980551809389316245374083708644918972539919162382902297946042612920
|
13349171109883178222285188142095679210757038606942941213620848580686820266848261076557205933453292736931716195751903129463110529011616264586754370284625983
|
[
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0,
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[
4.0495,
2.02475,
2.02475
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[
4.0495,
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2.02475
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] |
[
[
0,
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0
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[
2.02475,
0,
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[
2.02475,
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0
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[
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[
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0
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[
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[
6.07425,
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0
],
[
6.07425,
-4.0495,
2.02475
]
] |
[
true,
true,
true
] |
Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_403"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4071230376873584425052359
|
4071230376873584425052359819836307655265422206873844265179489687203358491621883168112625868268690617373229679709989799310166984171626020891398309905419834
| 2025-04-16T21:43:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.462636
|
[
[
0.233998,
0,
0
],
[
-0.125518,
0,
0
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[
-0.157588,
0,
0
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[
0.157588,
0,
0
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[
0.125518,
0,
0
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[
-0.233998,
0,
0
],
[
-0.127198,
0,
0
],
[
0.127198,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-8.683693293203035,
0
],
[
0,
0,
-9.22551903145785
]
] | true
| null | null | null | null | null | 0.233998
| 0.161076
| null |
CO_5968123195824568595474525
|
5968123195824568595474525190200900364489263646505647512336600142825057392311751101281267448042740291938252682254807895809688210351222365441842211052508856
|
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|
[
[
0,
0,
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],
[
0,
4.10425,
0
],
[
8.2085,
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2.052125
]
] |
[
[
0,
0,
0
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[
2.052125,
0,
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[
4.10425,
0,
0
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[
6.156375,
0,
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[
0,
2.052125,
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[
2.052125,
2.052125,
0
],
[
4.10425,
2.052125,
-2.052125
],
[
6.156375,
2.052125,
0
]
] |
[
true,
true,
true
] |
Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
] |
[
46,
46,
46,
46,
46,
46,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_487"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4060154181242653679618393
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| 2025-04-16T20:58:52
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DS_y5m3hunroa7x_0
| 1
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VASP
| null | -16.083069
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CO_1159645572294845060747565
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Ag2Pd2
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AgPd
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AB
|
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| 3
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[
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4051523955439143349295679
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| 2025-04-16T21:29:37
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DS_y5m3hunroa7x_0
| 1
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VASP
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| null | null | null | null | null | 0.493276
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CO_9388484057440532157532690
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Ag2Pd5
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Ag2Pd5
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A5B2
|
[
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[
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[
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47
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| 3
|
[
1,
1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4055695724652412406327721
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| 2025-04-16T17:19:41
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DS_y5m3hunroa7x_0
| 1
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VASP
| null | -32.134226
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| null | null | null | null | null | 0.319835
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CO_9095639849018033456106401
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true
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Ag4Pd4
|
AgPd
|
AB
|
[
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[
0.5,
0.5
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[
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46,
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46,
47,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_324"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4035496658770566952645115
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| 2025-04-16T15:43:59
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DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.027674
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| null | null | null | null | null | 0.296159
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CO_6056136204245644203893848
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Ag4Pd4
|
AgPd
|
AB
|
[
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[
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0.5
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[
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46,
46,
46,
47,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4070742207618799503673169
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| 2025-04-16T16:51:12
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.797435
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[
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0.05611940297446068,
6.816497342399872
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| null | null | null | null | null | 0.258682
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CO_2095362873022629271784594
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true
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Ag6Pd2
|
Ag3Pd
|
A3B
|
[
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[
0.75,
0.25
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[
46,
46,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"fcc_595"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4092686604041649703379399
|
4092686604041649703379399238779249507090702711612150490763107173462551203978712617533688570325793346253887627326135139931407222146857126580167889693302549
| 2025-04-16T15:43:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.408539
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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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0.05256000766036483,
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| null | null | null | null | null | 0.099008
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CO_1001603723758083301119400
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10016037237580833011194008597699050837241911160967587326406501951547791440951387429917217728311558420686393333689909220090002867390081838435511745556298417
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[
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[
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[
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[
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[
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[
true,
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true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_670"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4093314609718863652914306
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| 2025-04-16T15:43:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.086452
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[
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0
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[
0,
0,
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| null | null | null | null | null | 0.372724
| 0.175217
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CO_9453725607110426853280526
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[
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[
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0
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[
4.0495,
2.02475,
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_530"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4094455282770409415973711
|
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| 2025-04-16T21:12:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.367415
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0
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[
0,
0,
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] | true
| null | null | null | null | null | 0.208669
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| null |
CO_5884337848342798520713358
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0
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[
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[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
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"Pd"
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[
0.16666666666666666,
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[
46,
46,
46,
46,
46,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_701"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4107440678091371978981677
|
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| 2025-04-16T21:51:00
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.624677
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0
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[
0,
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0
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[
0,
0,
-18.547999647199067
]
] | true
| null | null | null | null | null | 0.379676
| 0.20008
| null |
CO_3278103793996822439044326
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0
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[
0,
0,
3.587526
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[
14.350104,
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[
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[
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[
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[
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10.762578
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[
12.556341,
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12.556341
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_455"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4111532680944148490409530
|
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| 2025-04-16T21:52:07
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.745558
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[
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0
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[
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[
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[
0.086242,
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[
0.16059138200038126,
0.007076690604028683,
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]
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| null | null | null | null | null | 0.238311
| 0.139163
| null |
CO_1317441312368986589650704
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[
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0
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[
2.0357,
0,
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[
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[
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2.0357
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[
4.0714,
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4.0714
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[
true,
true,
true
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Ag6Pd4
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
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[
0.6,
0.4
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[
46,
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_161"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4106408676000072945133357
|
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| 2025-04-16T21:21:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.866465
|
[
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0.000933,
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0.192205
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[
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0.067075,
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[
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0
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0,
0
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[
0.08125,
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-0.14925
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[
-0.08125,
0.08125,
0.14925
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[
[
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[
0.15452769895917048,
-0.15452769895917048,
-0.514229182962798
]
] | true
| null | null | null | null | null | 0.219038
| 0.149901
| null |
CO_5531015378074725573398557
|
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|
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|
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0
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[
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[
3.99475,
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[
[
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[
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[
0,
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1.997375
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[
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5.992125
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[
0,
1.997375,
5.992125
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[
0,
3.99475,
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[
true,
true,
true
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Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
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[
0.25,
0.75
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[
46,
46,
46,
46,
46,
46,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_286"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4122562286928602377314850
|
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| 2025-04-16T20:43:32
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.827138
|
[
[
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-0.000142
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[
0.000071,
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[
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[
0.000229,
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0.000021
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[
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0.00003,
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[
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0.00016503934205447626,
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[
-0.0005589098285887405,
-0.0008082245793518854,
-0.0014917917833221985
]
] | true
| null | null | null | null | null | 0.000314
| 0.000207
| null |
CO_1235138449145348952246094
|
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|
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|
[
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[
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[
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[
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3.95391407
],
[
-3.95608857,
1.99665906,
5.95088847
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] |
[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.16666666666666666,
0.8333333333333334
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[
47,
46,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_43"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4125970645128299879346092
|
4125970645128299879346092505585510221509493995468526582306886285051952965366496983686083151841562022552954519288158800064403579142144028193095919584239983
| 2025-04-16T21:38:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.352185
|
[
[
0.103031,
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0.238254
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[
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0.005569,
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[
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0
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[
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[
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[
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[
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0.009652,
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[
0.009652,
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0.162935
]
] |
[
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[
0.08249218988110477,
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0.0029582959871097504
],
[
-0.0029582959871097504,
0.0029582959871097504,
-1.1827749777741032
]
] | true
| null | null | null | null | null | 0.402582
| 0.219393
| null |
CO_6407341754578948281609524
|
6407341754578948281609524817580337376584047704374379158584552035406481248697077122365095255606865693602093354531540209441822708694242316579335669657350229
|
3122271049907653352882841279163254285591832430752148182669146722740867452792637686256957911415713118230826359178828626351169959429838671130515725101360986
|
[
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0
],
[
0,
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6.0559999999950005
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[
6.0559999999950005,
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0
]
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[
[
0,
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0
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[
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[
2.01866665,
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0
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[
4.03733335,
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[
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0
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[
2.01866665,
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[
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[
6.05600002,
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2.01866665
],
[
6.056,
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4.03733335
]
] |
[
true,
true,
true
] |
Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_746"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4131078233862756398897829
|
4131078233862756398897829305260390196506252436756353878137057783679763726263815823510177931308309691034362538404590407628220857473169550365089320668178908
| 2025-04-16T21:37:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.391409
|
[
[
0.090231,
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[
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0.072441,
0.16262
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| null | null | null | null | null | 0.390394
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CO_9798802485593469787976914
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true
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Ag6Pd3
|
Ag2Pd
|
A2B
|
[
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[
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[
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47,
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47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_3"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4142650974509496150249540
|
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| 2025-04-16T21:21:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.866006
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| null | null | null | null | null | 0.000352
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CO_1957493658123248979586566
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[
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[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
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[
0.16666666666666666,
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[
47,
46,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_39"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4170064571232332244810812
|
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| 2025-04-16T20:12:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.115053
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[
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0,
0
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[
0,
0,
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0,
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0,
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[
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0
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[
0,
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0
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[
0,
0,
-2.672900266207799
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] | true
| null | null | null | null | null | 0.384698
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| null |
CO_1005372955314894579005093
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0
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[
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[
2.0357,
0,
6.1071
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[
4.0714,
0,
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[
true,
true,
true
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Ag2Pd3
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
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[
0.4,
0.6
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[
46,
46,
46,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_405"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4174541807033030031950409
|
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| 2025-04-16T16:08:11
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.484356
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[
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0
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[
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0,
0
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[
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0,
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[
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0.0476657032043275,
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0
],
[
0,
0,
-0.5380902642046155
]
] | true
| null | null | null | null | null | 0.275152
| 0.144381
| null |
CO_2686207979297695440729835
|
268620797929769544072983562425926096753649841550504961286889572181140895891722343783100627540489664290884426655124014525426519655076625354157888035491709
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0
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[
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0
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[
2.0110625,
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8.04425
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[
[
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[
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[
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[
0,
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2.0110625
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[
2.0110625,
0,
6.0331875
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_515"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4161482965121326161658128
|
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| 2025-04-17T18:26:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.061942
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[
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[
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[
0.206165,
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[
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[
0.10959268086937339,
-0.10959268086937339,
-1.6308725177394645
]
] | true
| null | null | null | null | null | 0.357088
| 0.151352
| null |
CO_4799308465604212823237678
|
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[
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0
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[
0,
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[
10.123750000000001,
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[
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[
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[
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[
8.099,
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8.099
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[
10.12375,
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10.12375
]
] |
[
true,
true,
true
] |
Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_388"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4146970351660039579331531
|
414697035166003957933153143956372044999305755101328883274888635824805275363832043760634427029329857557759148454908277498661530321285519844559854069785659
| 2025-04-16T17:08:59
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.267919
|
[
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0.054408,
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[
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[
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[
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[
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[
0.021233,
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[
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]
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[
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[
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-0.15651329627629296,
-15.110610673375662
]
] | true
| null | null | null | null | null | 0.1509
| 0.053013
| null |
CO_8539874834507424979156619
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|
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|
[
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[
1.751102,
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[
14.008816,
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14.008816
]
] |
[
[
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[
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[
8.75551,
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[
1.751102,
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1.751102
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[
5.253306,
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[
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[
10.506612,
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10.506612
],
[
12.257714,
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12.257714
]
] |
[
true,
true,
true
] |
Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
] |
[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_644"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4144417756118431406767367
|
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| 2025-04-16T21:51:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.288738
|
[
[
0,
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0.135206
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[
0,
-0.012609,
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[
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[
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[
0,
0.07306,
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[
0,
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0.07306
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] |
[
[
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[
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],
[
-0.08475267687984836,
-0.06765997374549182,
-4.676121746224585
]
] | true
| null | null | null | null | null | 0.19121
| 0.104121
| null |
CO_4276725770606511584933609
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|
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|
[
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[
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2.043
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[
2.043,
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]
] |
[
[
0,
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0
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[
2.043,
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[
0,
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[
0,
2.043,
2.043
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[
-2.043,
0,
2.043
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[
0,
0,
4.086
]
] |
[
true,
true,
true
] |
Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.3333333333333333,
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| 2
| 3
|
[
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1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4198150512413510103687623
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| 2025-04-16T17:14:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.842322
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CO_7861822313433839816095573
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AgPd5
|
AgPd5
|
A5B
|
[
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[
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[
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46,
46
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| 2
| 3
|
[
1,
1,
1
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[
"relaxed_47"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4179017320118526790135189
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| 2025-04-16T18:04:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -2.676874
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[
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0,
0
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0
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0
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0,
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| null | null | null | null | null | 0
| 0
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CO_1323524793218237349342090
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[
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true,
true
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Ag
|
Ag
|
A
|
[
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[
1
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[
47
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| 1
| 3
|
[
1,
1,
1
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[
"bcc_245"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4202123519033416782438760
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| 2025-04-16T15:45:10
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.585962
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0
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0,
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| null | null | null | null | null | 0.342042
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CO_1302343813594024477144283
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0
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[
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true,
true
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Ag6Pd4
|
Ag3Pd2
|
A3B2
|
[
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[
0.6,
0.4
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[
46,
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
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[
"fcc_181"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4203233591313800009477864
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| 2025-04-16T16:30:02
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.416973
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[
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| null | null | null | null | null | 0.309052
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CO_1077905051254141560639787
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[
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[
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true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
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[
0.375,
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_581"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4194263821920217841963676
|
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| 2025-04-16T15:44:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.148649
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[
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0,
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0
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[
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[
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[
0.005907223476561227,
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9.271610605868183
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] | true
| null | null | null | null | null | 0.358219
| 0.11882
| null |
CO_3879283446149690619770237
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[
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[
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[
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[
true,
true,
true
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Ag6Pd
|
Ag6Pd
|
A6B
|
[
"Ag",
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[
0.8571428571428571,
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[
46,
47,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_248"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4194715123713807376358867
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| 2025-04-16T20:07:31
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.512272
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[
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0
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[
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0
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[
0,
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0
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[
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[
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[
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[
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[
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0
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[
0,
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0
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[
0,
0,
-0.6052303198734471
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4273996130688537866159233
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[
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[
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[
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[
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_691"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4218122902073371905575425
|
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| 2025-04-16T21:37:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.314561
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[
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0.247319,
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0
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0
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[
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0
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[
0.15319482796432754,
2.4279455621144517,
0
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[
0,
0,
2.709076066685869
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| null | null | null | null | null | 0.460755
| 0.255373
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CO_1191584280685251883718521
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[
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[
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2.0110625
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
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[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_363"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4245898430658377422584062
|
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| 2025-04-16T17:32:02
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.106131
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0
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0
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[
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0,
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] | true
| null | null | null | null | null | 0.435972
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CO_5331960367243255682203104
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0
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_541"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4244569438266687404130937
|
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| 2025-04-16T20:33:21
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.855557
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0
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[
0.268627,
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0.022365
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[
0.06871970985824155,
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0.6869805795174474
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] | true
| null | null | null | null | null | 0.380554
| 0.241426
| null |
CO_5971440116002207576819364
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0
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0,
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[
4.03385714286,
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[
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[
6.05078571,
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0
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[
true,
true,
true
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Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
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[
0.5714285714285714,
0.42857142857142855
] |
[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_159"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4242308702819044642800257
|
4242308702819044642800257377583029364846948154574070702510983228258479369238261231715606934833877571519020430800793135825281827607740111638205884909259609
| 2025-04-16T18:30:32
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.480095
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[
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0.100117,
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0.047674
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0.076088,
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[
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[
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0.007821,
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[
0.066962,
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0.152115
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0.07956250923039834
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[
-0.07956250923039834,
0.07956250923039834,
-0.7059314686971353
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| null | null | null | null | null | 0.419782
| 0.197526
| null |
CO_8493157559350034095395270
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0
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[
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0,
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[
4.022125,
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[
[
0,
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0
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[
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[
4.022125,
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0
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[
4.022125,
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0
],
[
6.0331875,
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2.0110625
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_329"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4242755257960763895544991
|
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| 2025-04-16T18:36:58
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.61105
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[
[
0,
0,
0.455423
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[
0,
0,
0
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[
0,
0,
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[
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[
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0,
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[
0,
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[
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0,
0
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[
0,
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0
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[
0,
0,
-0.2032548151435616
]
] | true
| null | null | null | null | null | 0.455423
| 0.254236
| null |
CO_1087768897987474134512521
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108776889798747413451252150469439616178351587608025158148683024962927500473555999130109691462515944745124697029478391798417487539039153965177168059984808
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|
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0
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0,
14.008999999994998
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[
2.001285714285,
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[
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0
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[
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[
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[
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[
2.00128573,
0,
6.00385716
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[
4.00257143,
0,
12.00771433
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[
true,
true,
true
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Ag2Pd5
|
Ag2Pd5
|
A5B2
|
[
"Ag",
"Pd"
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[
0.2857142857142857,
0.7142857142857143
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[
46,
46,
46,
46,
46,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_142"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4253760330641806386547387
|
425376033064180638654738700979148091805747574603698693972814744251398591106990010215370087449883571064199821351266993466598386216494169133684080134753000
| 2025-04-16T16:31:33
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.265382
|
[
[
0,
0,
0
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[
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0
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[
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0
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[
0.010759,
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0
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[
0.076009,
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0
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[
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0
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[
0.04850627453451925,
9.279039272889836,
0
],
[
0,
0,
9.36741776666094
]
] | true
| null | null | null | null | null | 0.194765
| 0.121485
| null |
CO_1094343011278043205820298
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10943430112780432058202987109979246621855777482878400124594937889521297121067412485867629010753415871353954461392223711016097681439477663829957073174246621
|
3251004144279208840612201446640013783300521840607891493456971266260408861945691784099411315032096924728833643109123051997704897283348382056238688992401735
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[
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0,
0,
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1.985642857145,
1.985642857145
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[
1.985642857145,
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0
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[
[
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0
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[
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[
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[
1.98564286,
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-1.98564286
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[
3.97128571,
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0
]
] |
[
true,
true,
true
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Ag6Pd
|
Ag6Pd
|
A6B
|
[
"Ag",
"Pd"
] |
[
0.8571428571428571,
0.14285714285714285
] |
[
46,
47,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_254"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4272875910257625743017828
|
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| 2025-04-16T17:32:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.49184
|
[
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0.083644,
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0.174807
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[
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0.056956,
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[
0.045634,
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[
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[
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[
0.079258,
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[
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[
0.097804,
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[
0.122933,
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0.214336
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[
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[
0.059585313654337946,
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0.06304889035026805
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[
-0.06304889035026805,
0.06304889035026805,
-2.028726075094307
]
] | true
| null | null | null | null | null | 0.378397
| 0.208007
| null |
CO_6132365629604235323165920
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|
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|
[
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0
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[
6.107099999999999,
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8.1428
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[
2.0357,
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[
[
0,
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0
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[
4.0714,
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[
6.1071,
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4.0714
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2.0357,
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[
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[
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[
4.0714,
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4.0714
],
[
6.1071,
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6.1071
]
] |
[
true,
true,
true
] |
Ag6Pd4
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.6,
0.4
] |
[
46,
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_222"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4307890798376225011453126
|
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| 2025-04-16T18:49:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.653749
|
[
[
0.043839,
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0
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[
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0.043839,
0
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[
0,
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[
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[
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0
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[
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0.083831,
0
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[
0.101496,
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0
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[
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[
0,
0,
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] | true
| null | null | null | null | null | 0.143537
| 0.081022
| null |
CO_8607050311790790316385980
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true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
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[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_443"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4324001736397495755683595
|
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| 2025-04-16T21:51:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.644495
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[
0,
0.0031491607457267805,
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] | true
| null | null | null | null | null | 0.137429
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CO_6153756296013965262788425
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[
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
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[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_647"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4339646100384854602160967
|
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| 2025-04-16T21:12:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.912478
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[
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[
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[
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0.002878923210042374,
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0.04739872522123378
]
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| null | null | null | null | null | 0.00349
| 0.001761
| null |
CO_3067559565656626820143639
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[
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[
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[
true,
true,
true
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Ag3Pd2
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
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[
0.6,
0.4
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[
47,
47,
47,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_11"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4350886865823081827606872
|
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| 2025-04-16T17:29:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.1123
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[
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0
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0
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[
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0.005744
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[
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[
-0.04536638965132154,
-0.13925954939993146,
-1.435430645024743
]
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| null | null | null | null | null | 0.184688
| 0.098647
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CO_6354193255650529018154326
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|
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[
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[
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4.10425
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[
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0
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[
[
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0
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[
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[
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2.052125
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[
4.10425,
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4.10425
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[
true,
true,
true
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Ag6Pd2
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
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[
0.75,
0.25
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[
46,
46,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_458"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4353999762797914262238983
|
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| 2025-04-17T18:26:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.273827
|
[
[
-0.000018,
0.000175,
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[
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[
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[
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[
0.00004,
0.000058,
0.000379
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[
[
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0.00010142924177905306,
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[
0.0004193417906387716,
-0.00013422974285188117,
0.000019680300643696863
]
] | true
| null | null | null | null | null | 0.000436
| 0.000293
| null |
CO_2058417765862945358138564
|
2058417765862945358138564285735420712441715793946466343818099721319331090959287276538189359726917203660550949914278575590535694533238399330101737573982139
|
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|
[
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[
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[
[
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[
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[
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[
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4.02428105
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[
-2.02738524,
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2.01229458
]
] |
[
true,
true,
true
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Ag2Pd3
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.4,
0.6
] |
[
47,
47,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_17"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4352850247351613615267176
|
4352850247351613615267176118595951148512391933724025899434291424897780823468825799039398628116652564654244304517411480275520869126614115221410521103402190
| 2025-04-16T16:50:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.568626
|
[
[
0.068216,
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0.174325
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[
0,
0,
0
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[
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[
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[
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[
0,
0,
0
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[
-0.175316,
0.175316,
0.196289
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[
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0.078144,
0.385718
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[
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[
0.11810915357924591,
2.555410137435697,
-0.033756843861561095
],
[
0.033756843861561095,
-0.033756843861561095,
2.2640648573974125
]
] | true
| null | null | null | null | null | 0.401237
| 0.229176
| null |
CO_4416689413781074775267276
|
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|
11816952180835221441127870875008786758780551986726818245609733820665981163508251860320764907683412235639867418673289411338486042434460289486942976235806073
|
[
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0
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[
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4.022125
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[
4.022125,
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4.022125
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[
[
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0
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[
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[
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[
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[
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2.0110625,
4.022125
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[
0,
2.0110625,
6.0331875
]
] |
[
true,
true,
true
] |
Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
] |
[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_533"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4376433979524110899593691
|
4376433979524110899593691295337069122369839004528143492784478718009099586496778837326243732925380792048814212909557603894193616510032605349772292639955164
| 2025-04-16T21:51:00
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.20653
|
[
[
0.039311,
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0
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[
-0.039311,
0.02392,
0
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[
-0.071287,
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0
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[
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0
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[
0,
0,
0
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[
0.098522,
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0
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[
0.071287,
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0
]
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[
[
4.810267303466043,
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0
],
[
0.046297712227194816,
4.722615288483372,
0
],
[
0,
0,
4.992562006417673
]
] | true
| null | null | null | null | null | 0.303755
| 0.182889
| null |
CO_9090328507695082874655914
|
9090328507695082874655914861488452211772926427815391064888487174186167815548658203545999287839692546571134189603242090125548977137587968502652364248476319
|
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|
[
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[
4.00257142857,
2.001285714285,
2.001285714285
],
[
2.001285714285,
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0
]
] |
[
[
0,
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0
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[
2.00128571,
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[
4.00257143,
0,
0
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[
2.00128571,
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0
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[
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[
2.00128571,
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-2.00128571
],
[
4.00257143,
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0
]
] |
[
true,
true,
true
] |
Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
"Pd"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
46,
46,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_227"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4373810638888500472025343
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| 2025-04-16T16:24:36
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DS_y5m3hunroa7x_0
| 1
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VASP
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Ag4Pd4
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AgPd
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AB
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| 3
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[
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4377614224840010092446974
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| 2025-04-16T16:57:08
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DS_y5m3hunroa7x_0
| 1
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VASP
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Ag5Pd
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Ag5Pd
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A5B
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[
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| 3
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[
1,
1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4406774331823095399963283
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| 2025-04-16T17:59:53
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DS_y5m3hunroa7x_0
| 1
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VASP
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true
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Ag6Pd4
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Ag3Pd2
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A3B2
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[
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[
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47,
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47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_158"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4415920285237142427459680
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| 2025-04-16T15:09:29
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DS_y5m3hunroa7x_0
| 1
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VASP
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| null | null | null | null | null | 0.144413
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CO_4030751586540730608772393
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[
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true,
true
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Ag2Pd4
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AgPd2
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A2B
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[
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[
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47,
47
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4412769982846641502150399
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| 2025-04-16T16:24:43
|
DS_y5m3hunroa7x_0
| 1
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VASP
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[
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0
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[
0,
0,
7.172548111887346
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| null | null | null | null | null | 0.284231
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CO_5787509132400620740976396
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true
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Ag5Pd
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Ag5Pd
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A5B
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[
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[
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[
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47,
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47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_73"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4417822306948778053484759
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| 2025-04-16T21:43:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.494873
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[
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| null | null | null | null | null | 0.361073
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CO_1145690238895103285494328
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[
true,
true,
true
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Ag4Pd6
|
Ag2Pd3
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A3B2
|
[
"Ag",
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[
0.4,
0.6
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[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
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[
"fcc_119"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4418323643625924702395072
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| 2025-04-16T16:29:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.494301
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[
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0.08186521982586341,
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| null | null | null | null | null | 0.261356
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CO_7188177778286912620630314
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0
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[
0,
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_657"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4421951652349221627078691
|
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| 2025-04-16T21:44:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -8.055475
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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[
0.019567161078917775,
-0.019567161078917775,
-0.40796971314117664
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1329535649812056847040390
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|
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0
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[
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2.02475
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[
[
0,
0,
0
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[
4.0495,
0,
0
]
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[
true,
true,
true
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AgPd
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
47
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_327"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4427898728712251475364071
|
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| 2025-04-16T20:08:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.457529
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[
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[
0,
0,
0.099907
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[
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0,
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[
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0.103041,
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[
0,
0,
0
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[
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0
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[
0.017850202951391204,
-12.706219065115446,
0
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[
0,
0,
-12.111395717690852
]
] | true
| null | null | null | null | null | 0.237666
| 0.14381
| null |
CO_2582286291831067562711465
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2582286291831067562711465857868727657290788583161958613358116139671350295787980460781248865304876744229007237035032219164328531279500490353101746987832455
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[
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0
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[
2.0658125,
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8.26325
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[
[
0,
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0
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[
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[
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[
0,
0,
4.131625
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[
2.0658125,
0,
6.1974375
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[
true,
true,
true
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AgPd7
|
AgPd7
|
A7B
|
[
"Ag",
"Pd"
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[
0.125,
0.875
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[
46,
46,
46,
46,
46,
46,
46,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_477"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4430533643108636959801642
|
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| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.443537
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[
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0.185861,
0,
0
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0.034582,
0,
0
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[
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0
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0
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[
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0
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[
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0,
0
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[
0,
0,
0
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[
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0
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[
0,
-1.1322618875146566,
0
],
[
0,
0,
-1.1322618875146566
]
] | true
| null | null | null | null | null | 0.185861
| 0.094442
| null |
CO_8533786699059828444348582
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8533786699059828444348582431164193748971436017426690122087781122684205499012877725842335167672958399248619554146396377273693606232303172888845746848649953
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[
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[
0,
4.022125,
0
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[
8.04425,
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2.0110625
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[
[
0,
0,
0
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[
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[
4.022125,
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0
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[
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[
4.022125,
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[
6.0331875,
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0
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_503"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4803271738069869990759973
|
4803271738069869990759973140008295655897893747159911200510822828494606266825008420942497028784547301449535233119548019022535277107850837783578287287172237
| 2025-04-16T17:24:18
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.647679
|
[
[
0.119424,
-0.119424,
0.119424
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[
-0.119424,
0.119424,
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[
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[
0,
0,
0
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[
0.236791,
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0.236791
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[
[
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[
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0.9681419694079705,
-0.054176966277843
],
[
0.054176966277843,
-0.054176966277843,
0.9681419694079705
]
] | true
| null | null | null | null | null | 0.410134
| 0.246793
| null |
CO_6802333729928590360847940
|
6802333729928590360847940001882310199618536649838117696651296067224173183918189539497392579242995880947020986873655924461471257545873184399921937047829973
|
13232558937036125990929491756198751762979845837323687493727908173164603742639523503564200015346952879534175454048313755023058846309991927212395857073137597
|
[
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0
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[
0,
2.0138,
2.0138
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[
6.041399999999999,
-8.0552,
6.041399999999999
]
] |
[
[
0,
0,
0
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[
2.0138,
0,
2.0138
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[
4.0276,
0,
4.0276
],
[
4.0276,
-4.0276,
4.0276
],
[
6.0414,
-4.0276,
6.0414
]
] |
[
true,
true,
true
] |
Ag3Pd2
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.6,
0.4
] |
[
46,
46,
47,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_461"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4804685267946936302871930
|
4804685267946936302871930596251859617880186484463329251872824953698603896914643562765623920196948203727443368536091471130228965893419498636965614830450697
| 2025-04-17T17:35:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.812462
|
[
[
0.083489,
-0.083489,
0.180303
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[
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0.083489,
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[
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[
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[
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0.004796
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[
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0.090279,
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[
-0.08345,
0.08345,
0.002565
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[
0.12796,
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0.207631
]
] |
[
[
6.743105717401643,
0.06486493257783732,
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[
0.06486493257783732,
6.743105717401643,
0.03916230649417396
],
[
-0.03916230649417396,
0.03916230649417396,
6.759061733241251
]
] | true
| null | null | null | null | null | 0.275424
| 0.184189
| null |
CO_6884350401865596650407380
|
6884350401865596650407380196187469301987054204871068227959521114233691423940421952919193615526374669857023752255792228356993522111740361258509692174112827
|
5011904165898092482606175545972025279604508295719105343928308106131760372342406922642601702607336921641150885358436924818336792771619844317280181190296698
|
[
[
1.997375,
1.997375,
0
],
[
-1.997375,
1.997375,
3.99475
],
[
5.992125,
-3.99475,
5.992125
]
] |
[
[
0,
0,
0
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[
1.997375,
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[
3.99475,
0,
3.99475
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[
3.99475,
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5.992125
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[
0,
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[
1.997375,
1.997375,
3.99475
],
[
1.997375,
0,
5.992125
],
[
3.99475,
0,
7.9895
]
] |
[
true,
true,
true
] |
Ag6Pd2
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.75,
0.25
] |
[
46,
46,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_426"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4820586919765761856425539
|
4820586919765761856425539636321248169691246680824796649894469245734168403110457231150822591143047450416949284322955980179148551820956222010389683572590966
| 2025-04-16T20:33:59
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.908198
|
[
[
-0.102224,
-0.081043,
0.007688
],
[
0.081043,
-0.007688,
-0.102224
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[
0.007688,
0.102224,
0.081043
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[
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0.092835,
0.00338
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[
0.00338,
0.084931,
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[
-0.092835,
-0.00338,
-0.084931
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[
0.18788,
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0.18788
]
] |
[
[
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0.05807651225281261
],
[
-0.05807651225281261,
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-0.05807651225281261
],
[
0.05807651225281261,
-0.05807651225281261,
-1.262164941375359
]
] | true
| null | null | null | null | null | 0.325418
| 0.156437
| null |
CO_9676365413742232520314715
|
9676365413742232520314715453007913376579672680270878589751144706477281223648238610318786405752800242529681948939699457584644375346728249421152508047678121
|
2529234471748994110565830028420846537125690600484145471681069761037346817354868804284855553994047432914927015559101533765365450575055052545440027838385193
|
[
[
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2.03257142857,
2.03257142857
],
[
-2.03257142857,
4.06514285714,
2.03257142857
],
[
-2.03257142857,
-2.03257142857,
4.06514285714
]
] |
[
[
0,
0,
0
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[
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4.06514286,
4.06514288
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[
-2e-8,
2.03257141,
6.09771429
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[
-2.03257143,
2.03257141,
4.06514284
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[
2e-8,
2.03257145,
2.03257143
],
[
2.03257143,
2.03257145,
4.06514288
],
[
2e-8,
0,
4.06514284
]
] |
[
true,
true,
true
] |
Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_260"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4822930104610256460384577
|
4822930104610256460384577646383491901393474272916802008465124629569601639170766796315061861999394631770336712313857872947050080026697369853605984234316449
| 2025-04-16T18:32:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -44.866382
|
[
[
0.141537,
-0.217222,
-0.102853
],
[
0.00785,
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0.018135
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[
0.003779,
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0.081521
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[
0.016445,
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[
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0.232307,
0.184482
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[
-0.121888,
0.247459,
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[
-0.001402,
0.083609,
0.100853
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[
0.006967,
0.143729,
0.001417
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[
-0.07118,
-0.054015,
-0.140318
],
[
0.065183,
-0.082793,
0.151413
]
] |
[
[
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| null | null | null | null | null | 0.300394
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CO_1943433350798824289288776
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[
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true
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Ag3Pd7
|
Ag3Pd7
|
A7B3
|
[
"Ag",
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[
0.3,
0.7
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[
46,
46,
46,
46,
46,
46,
46,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_66"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4816210438639330964242670
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| 2025-04-16T21:52:07
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.872453
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0
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[
0,
0,
1.22674592045046
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] | true
| null | null | null | null | null | 0.181466
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CO_9107384974076025666192997
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[
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[
true,
true,
true
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Ag3Pd2
|
Ag3Pd2
|
A3B2
|
[
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"Pd"
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[
0.6,
0.4
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[
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46,
47,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_616"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4821376140512915871318881
|
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| 2025-04-16T18:02:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.060958
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0.00009210216805263369,
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0.0008098850644094923
]
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| null | null | null | null | null | 0.000375
| 0.000239
| null |
CO_6301004401524272297811566
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[
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[
true,
true,
true
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Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_29"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4824583983019150463928320
|
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| 2025-04-16T20:03:00
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.644883
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[
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0.090524
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[
0,
0.090524,
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[
0,
0,
0
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[
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0.03492328759302215
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[
0.010409232376286255,
0.03492328759302215,
-1.1962395410959525
]
] | true
| null | null | null | null | null | 0.12802
| 0.057344
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CO_1326385413864506735301530
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[
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0
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[
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0,
4.076875
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[
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[
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[
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0
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[
0,
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
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[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_670"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4865375525079779441057135
|
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| 2025-04-17T18:16:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.420255
|
[
[
0.161993,
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0.149217
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[
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0.048823,
0.085145
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[
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[
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[
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[
0.082548,
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[
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0.15753,
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[
0.094358,
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0.173668
]
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[
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],
[
0.21853576406739017,
-0.21853576406739017,
-1.2953335976097968
]
] | true
| null | null | null | null | null | 0.31088
| 0.21704
| null |
CO_1242897532555759796818774
|
1242897532555759796818774848692212647658972000890858080611703518729716858068085282888665070869516048163961225594274578212176150083032143811967009300220688
|
637295266996453048003755261863830660350540947494570904890952004594688449672566992446945722209007708786621692926137159256052360569674372270144163410881693
|
[
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0
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[
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4.022125
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[
6.0331875,
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6.0331875
]
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[
[
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[
2.0110625,
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[
4.022125,
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4.022125
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[
0,
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[
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4.022125
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6.0331875
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[
2.0110625,
0,
6.0331875
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[
4.022125,
0,
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]
] |
[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
] |
[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_330"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4851101092535311334435461
|
4851101092535311334435461168707824274692850744321187015641004429266705827598120604163414317795630262551246204216703128653826442181267783836008997485524501
| 2025-04-16T18:43:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.367296
|
[
[
0.003421,
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0.039239
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[
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0.003421,
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[
0,
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0
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[
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[
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[
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0.21429
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[
0.099238,
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0.015406
]
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[
[
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[
0.15097766166784582,
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-0.05002805647965271
],
[
0.05002805647965271,
-0.05002805647965271,
-1.4108775386138719
]
] | true
| null | null | null | null | null | 0.2144
| 0.112892
| null |
CO_8223873955449564356696285
|
8223873955449564356696285389792588498492696784601417631550081800210648236469825666866958591530901848797103188087944772660633794072447240006275479436645998
|
13292645489446641528906486269438846071430236865920309340899992886568505136441729863600270182227907155449383048404170386847654436284407539770585391280249690
|
[
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0
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[
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4.09642857143,
2.048214285715
],
[
2.048214285715,
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8.19285714286
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] |
[
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[
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[
0,
4.09642857,
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[
2.04821429,
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8.19285716
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[
0,
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[
2.04821429,
2.04821431,
4.09642859
],
[
2.04821429,
0,
6.14464282
]
] |
[
true,
true,
true
] |
Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
"Pd"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
46,
46,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_238"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4854606845429703861647129
|
4854606845429703861647129396502172064793294888756633386256167590962766127813815745743818833599937811090358335265315165922911587402442037619905581381054382
| 2025-04-16T17:57:37
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -35.417207
|
[
[
0,
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0.012626
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[
0,
0.116952,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
0.126938,
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[
0,
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0.087418
],
[
0,
-0.126938,
0.126938
],
[
0,
0.087418,
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]
] |
[
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0,
0
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[
0,
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-0.13919524654281495
],
[
0,
-0.13919524654281495,
-25.660539254178364
]
] | true
| null | null | null | null | null | 0.179517
| 0.129033
| null |
CO_2409038955794977769953766
|
240903895579497776995376678818130280632554898128441731876566606536860089750531853595532892464967283187789415679022453690450076820045067647268804351552382
|
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|
[
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3.655784,
0,
0
],
[
-3.655784,
3.655784,
3.655784
],
[
9.13946,
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9.13946
]
] |
[
[
0,
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0
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[
1.827892,
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1.827892
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[
7.311568,
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[
0,
0,
3.655784
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[
1.827892,
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[
3.655784,
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[
3.655784,
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3.655784
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[
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[
-1.827892,
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1.827892
],
[
5.483676,
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9.13946
]
] |
[
true,
true,
true
] |
Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.4,
0.6
] |
[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_185"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4857317783345423345093513
|
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| 2025-04-16T20:27:55
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.954947
|
[
[
0.2465,
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0
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[
0,
0,
0
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[
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0
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[
0,
0,
0
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[
0.302825,
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0
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[
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0
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[
0.17485109035625335,
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0
],
[
0,
0,
-0.9802830630463125
]
] | true
| null | null | null | null | null | 0.428259
| 0.258954
| null |
CO_5594818818796311286689781
|
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|
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|
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0
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[
0,
0,
4.0495
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[
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0
]
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[
[
0,
0,
0
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[
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0,
2.02475
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[
2.02475,
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0
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[
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2.02475
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[
4.0495,
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0
],
[
6.07425,
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2.02475
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] |
[
true,
true,
true
] |
Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_752"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4880674319080070746488593
|
4880674319080070746488593518808900445023404480827214379602370208132833787378754110815897283760281727997836361053225890174362195659854411719136681378147584
| 2025-04-16T18:43:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.58249
|
[
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0.027283,
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[
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0.034465
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[
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0.104178,
-0.186913
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[
0,
0,
0
]
] |
[
[
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[
0.03920844696391977,
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],
[
0.011552843799391978,
-0.011551997932954769,
-1.7489532012945834
]
] | true
| null | null | null | null | null | 0.237997
| 0.072433
| null |
CO_1011817394041845518508053
|
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|
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|
[
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0
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[
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2.0384375,
4.076875
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[
6.1153125,
-6.1153125,
4.076875
]
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[
[
0,
0,
0
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[
2.0384375,
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4.076875
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[
0,
0,
4.076875
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[
2.0384375,
0,
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[
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6.1153125
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0,
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[
4.076875,
-2.0384375,
2.0384375
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[
4.076875,
-4.076875,
4.076875
]
] |
[
true,
true,
true
] |
Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
] |
[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_597"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4876269757139973602211033
|
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| 2025-04-16T21:44:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.859724
|
[
[
0.036014,
-0.036014,
0.218485
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[
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0.036014,
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[
0,
0,
0
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[
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[
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[
0.076469,
-0.076469,
-0.370403
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[
0.0867,
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0.187005
]
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[
[
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[
0.00443265499904283,
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0.0498106856406263
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[
-0.0498106856406263,
0.0498106856406263,
-1.5703500312914296
]
] | true
| null | null | null | null | null | 0.385867
| 0.238236
| null |
CO_6063957546065559868228737
|
6063957546065559868228737144462773960547042016971070574381081398739057573107617275507276965289085288514914029917202069385897792149698983008907198229016381
|
8172962888192127025073049234127619746487169150371033904301323210503453075114285859387911417914547616723031446731101046918592952301119685564422632052753848
|
[
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0
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[
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0,
6.0977142857099995
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[
4.06514285714,
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-4.06514285714
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[
[
0,
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0
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[
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[
4.06514284,
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[
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4.06514286
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[
4.06514288,
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[
4.06514284,
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-2.03257143
],
[
6.09771429,
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-2e-8
]
] |
[
true,
true,
true
] |
Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_208"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4883658111505957270864295
|
4883658111505957270864295894274270652205576046609029977426188804879664863932419989201625116647286334605773264451344144820486502323699178407167660516289019
| 2025-04-17T17:35:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.937908
|
[
[
0.000097,
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0.000251
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[
0.000027,
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0.000691
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[
0.000074,
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[
0.00005,
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0.000049
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[
-0.000179,
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0.000054
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[
-0.000069,
0.000675,
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[
[
0.002679738624314371,
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[
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0.00019057928981985038
],
[
-0.00038891095753067776,
0.00019057928981985038,
0.007293049500936579
]
] | true
| null | null | null | null | null | 0.000997
| 0.000579
| null |
CO_9077079246781503542927327
|
9077079246781503542927327944831261304851897482303088498741334362891792830654481796467302990145702578377859629325798829320963164532193072984384704572093038
|
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|
[
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[
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8.189236378733671
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[
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-2.0524629206700586,
2.0471777197677574
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[
[
0.00260279,
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2.0472989
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[
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4.05228244
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[
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[
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[
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6.17456266,
8.21388419
],
[
2.01323913,
2.09689776,
0.04225511
]
] |
[
true,
true,
true
] |
Ag5Pd
|
Ag5Pd
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
47,
47,
47,
47,
47,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_48"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4891232843891253251483840
|
4891232843891253251483840089634308613528322321141667423254376706378326884525652189711162565427764806180295249067917312080177782531574418260657272307530211
| 2025-04-16T18:47:34
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -33.377697
|
[
[
0.038491,
-0.112669,
0.122998
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[
0.112669,
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0.038491
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[
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[
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[
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0.112669,
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[
0,
0,
0
]
] |
[
[
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0.06905989237372243,
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[
0.06905989237372243,
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0.06905989237372243
],
[
-0.06905989237372243,
0.06905989237372243,
-10.404782067258573
]
] | true
| null | null | null | null | null | 0.171185
| 0.14673
| null |
CO_5447962351510088750326104
|
5447962351510088750326104665127188317423218095746321177454354528881774137513583298766420943399939914159670017884125047885157001455939293157141811860897069
|
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|
[
[
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2.063857142855
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[
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4.12771428571,
2.063857142855
],
[
-2.063857142855,
-2.063857142855,
4.12771428571
]
] |
[
[
0,
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0
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[
0,
4.12771429,
4.12771429
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[
-2.06385714,
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4.12771429
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[
0,
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6.19157143
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[
0,
2.06385714,
2.06385714
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[
2.06385714,
2.06385714,
4.12771429
],
[
0,
0,
4.12771429
]
] |
[
true,
true,
true
] |
AgPd6
|
AgPd6
|
A6B
|
[
"Ag",
"Pd"
] |
[
0.14285714285714285,
0.8571428571428571
] |
[
46,
46,
46,
46,
46,
46,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_255"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4894977105017011633467998
|
4894977105017011633467998007455782643232975650384718016215007039806825997779492357691059737164853439601534542843414600512069132646575986296623718579089247
| 2025-04-16T20:10:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.469983
|
[
[
0,
-0.271803,
0.271803
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[
0,
0.092851,
-0.092851
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[
0,
0.281714,
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[
0,
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0.177302
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[
0,
0.092851,
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[
0,
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0.082821
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[
0,
0.147332,
-0.147332
],
[
0,
-0.082821,
0.082821
]
] |
[
[
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0,
0
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[
0,
-1.2468174753601602,
0.12546564383078967
],
[
0,
0.12546564383078967,
-1.2468174753601602
]
] | true
| null | null | null | null | null | 0.398404
| 0.217346
| null |
CO_7291913664267171813146793
|
7291913664267171813146793479593473353030589051465393522004250851872671145000720956621908992581263477514001485193194622731925638534451741064602165762042964
|
2876511618989100253165834075435780453161744721214456087301608105294549104904099903278465869229390623963571964476064608889112631177411079329490893644268561
|
[
[
4.022125,
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-2.0110625
],
[
4.022125,
2.0110625,
2.0110625
],
[
0,
-4.022125,
4.022125
]
] |
[
[
0,
0,
0
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[
2.0110625,
0,
2.0110625
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[
0,
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2.0110625
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[
4.022125,
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0
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[
2.0110625,
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0
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[
2.0110625,
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4.022125
],
[
4.022125,
-2.0110625,
2.0110625
],
[
2.0110625,
-4.022125,
2.0110625
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
] |
[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_611"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4907302522223154042064603
|
4907302522223154042064603220228741933703248322065988709779685428948980355419440786821034800719481292937046172527028711932375194538745964209740659510635548
| 2025-04-16T17:09:36
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.064309
|
[
[
0.313737,
0,
-0.065181
],
[
-0.313737,
0,
0.065181
],
[
0,
0,
0
],
[
0.313737,
0,
0.065181
],
[
-0.188221,
0,
0
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[
0.188221,
0,
0
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[
-0.313737,
0,
-0.065181
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[
0,
0,
-0.102507
],
[
0,
0,
0.102507
]
] |
[
[
-0.349023443564535,
0,
0
],
[
0,
-1.2400883127453037,
0
],
[
0,
0,
-1.4358020517765138
]
] | true
| null | null | null | null | null | 0.320436
| 0.207022
| null |
CO_1028666012586738717855378
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Ag2Pd7
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Ag2Pd7
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A7B2
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[
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data/MD/6961/MD_9868980965570439630836961.json
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