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_3228297030392544344800603
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| 2025-04-16T18:52:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -15.96604
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] | true
| null | null | null | null | null | 0.364046
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CO_9859371194390875073899666
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[
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true
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Ag2Pd2
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
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46,
47,
47
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| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_129"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3235214025182451475238639
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| 2025-04-16T17:09:42
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.160674
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CO_1797194006940945981993168
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[
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_156"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3236353000279609738754798
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| 2025-04-16T20:29:09
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.326417
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[
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0
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0
],
[
0,
0,
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]
] | true
| null | null | null | null | null | 0.425989
| 0.218286
| null |
CO_4015713051810480704855202
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[
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[
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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_104"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3240939576209882250745098
|
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| 2025-04-16T21:22:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.191405
|
[
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0.118036
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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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-0.20062068660492913,
-1.3703412757268705
]
] | true
| null | null | null | null | null | 0.367727
| 0.231757
| null |
CO_1762977639313051672025050
|
1762977639313051672025050219720416412649870558773153060095296335260478388833548059446584435525520097725575580160079871076540439109633213790800730050563157
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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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0
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[
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[
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[
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[
10.08464288,
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[
true,
true,
true
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Ag3Pd4
|
Ag3Pd4
|
A4B3
|
[
"Ag",
"Pd"
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[
0.42857142857142855,
0.5714285714285714
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[
46,
46,
46,
46,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_167"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3253557445739892372577791
|
3253557445739892372577791026547873288201456722755902017011318555697695580325172923363920547491966557187802446013273904948084754332035860120087119806658995
| 2025-04-16T21:17:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.04828
|
[
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[
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[
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[
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],
[
-0.00004726141875182167,
0.00015405994943775637,
0.00024183115569113945
]
] | true
| null | null | null | null | null | 0.000451
| 0.000285
| null |
CO_5387645570559844604277115
|
5387645570559844604277115850396331914657599010833015017157506897504499463759769930809898062373787804974703706421854044636122504919083902355132876027550324
|
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|
[
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[
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-0.0003201344753167
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[
0.0023354312019765,
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12.189562193300155
]
] |
[
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[
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[
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4.0321039
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[
2.00957913,
2.00791151,
8.08909267
],
[
0.00144312,
2.00830471,
10.22757481
]
] |
[
true,
true,
true
] |
Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_30"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3253483988016890211423651
|
3253483988016890211423651269648309830388184392035853125669008744137459202916263959685787920569449206077601341732243449534776505824952594077134343990320448
| 2025-04-16T17:29:43
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.35997
|
[
[
0.105326,
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0.235178
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[
0.110237,
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[
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0
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[
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0.117219
],
[
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0.105326,
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[
0,
0,
0
]
] |
[
[
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[
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-0.010434663398780407
],
[
0.010434663398780407,
-0.010434663398780407,
-8.11687395836696
]
] | true
| null | null | null | null | null | 0.278381
| 0.15781
| null |
CO_5287935795702761071706848
|
5287935795702761071706848588510145354044408234479427913703997012090740937614341588064762689064866286551054259907057693928906576893869396298869023096289897
|
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|
[
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0
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[
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0
],
[
2.06125,
0,
6.18375
]
] |
[
[
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0
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[
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2.06125
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[
0,
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4.1225
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[
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2.06125,
0
],
[
0,
2.06125,
2.06125
],
[
2.06125,
2.06125,
4.1225
]
] |
[
true,
true,
true
] |
AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
46,
46,
46,
46,
46,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_661"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3249605656912517186667148
|
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| 2025-04-16T21:37:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -19.01224
|
[
[
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0.00005,
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[
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[
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[
0.000143,
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[
0.000056,
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] |
[
[
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[
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0.001449368490564319
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| null | null | null | null | null | 0.000471
| 0.000257
| null |
CO_7989057769371145037346750
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Ag5Pd
|
Ag5Pd
|
A5B
|
[
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[
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[
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46
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| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_20"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3251782632510361752201273
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| 2025-04-16T20:40:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.317996
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| null | null | null | null | null | 0.152783
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CO_8871798020010566746221072
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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
] |
[
"bcc_607"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3583718328007784345967646
|
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| 2025-04-16T21:30:02
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.696054
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[
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0.0016500412299986554,
0.02739371665300984
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| null | null | null | null | null | 0.00368
| 0.002286
| null |
CO_3099555411044192515078294
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[
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
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[
0.6666666666666666,
0.3333333333333333
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[
47,
47,
47,
47,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_58"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_3584055047223974933050732
|
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| 2025-04-16T15:44:12
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.419879
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[
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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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0.07790091540114245,
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| null | null | null | null | null | 0.248573
| 0.133643
| null |
CO_9908981234940259888663030
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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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[
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0,
6.1153125
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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_293"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3589495267024068001521686
|
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| 2025-04-17T18:48:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.444967
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[
[
0,
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0.260003
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[
0,
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[
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[
0,
0.063279,
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[
0,
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0.063279
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[
[
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[
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[
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-8.717652280141415
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| null | null | null | null | null | 0.3677
| 0.179994
| null |
CO_1085173452424315442305691
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|
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|
[
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[
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2.052125
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[
0,
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6.156375000000001
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[
[
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[
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[
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[
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2.052125
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[
6.156375,
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4.10425
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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_485"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3262268412968269545291045
|
3262268412968269545291045677219025562743511059460156942648965459552464499079485755630167223214127226217637986528655581933443217838803639734887582759341235
| 2025-04-16T18:14:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.534138
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[
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0.039587,
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0.039587
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[
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0.035501,
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[
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[
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[
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[
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],
[
-0.23637995127017167,
-0.09318978008805934,
3.05966405363339
]
] | true
| null | null | null | null | null | 0.201886
| 0.156363
| null |
CO_3473026350206588078169567
|
3473026350206588078169567424340115336375927209926210678760732143203120936076505463426527645565927312201493980411957629203353649142495888556307085476547075
|
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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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[
2.0065,
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[
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[
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[
2.0065,
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0
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[
4.013,
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2.0065
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
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[
0.6666666666666666,
0.3333333333333333
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[
46,
46,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_57"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3577912132665547280440981
|
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| 2025-04-16T19:02:23
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.938338
|
[
[
0.160629,
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0.160629
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[
0.009818,
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[
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[
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[
0,
0,
0
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[
0.235115,
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0.235115
]
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[
[
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[
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],
[
0.15055397870528173,
-0.15055397870528173,
-3.4086639997473096
]
] | true
| null | null | null | null | null | 0.407231
| 0.200701
| null |
CO_1078250116745430422252711
|
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|
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|
[
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0
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[
0,
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2.03257142857
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[
10.16285714285,
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10.16285714285
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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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8.13028571
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[
10.16285714,
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10.16285714
]
] |
[
true,
true,
true
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Ag3Pd4
|
Ag3Pd4
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
46,
46,
46,
46,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_124"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3606281201533909783226770
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| 2025-04-16T16:52:27
|
DS_y5m3hunroa7x_0
| 1
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VASP
| null | -21.559545
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0,
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| null | null | null | null | null | 0.280012
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CO_4536153630631215657564610
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Ag4Pd2
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Ag2Pd
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A2B
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_54"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3611968425669483302635159
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| 2025-04-17T18:48:22
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DS_y5m3hunroa7x_0
| 1
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VASP
| null | -34.644172
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0,
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| null | null | null | null | null | 0.385794
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CO_9659144306329746407037860
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[
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true,
true
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Ag5Pd5
|
AgPd
|
AB
|
[
"Ag",
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[
0.5,
0.5
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[
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46,
46,
46,
46,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
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[
"bcc_129"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3613788983763806706156012
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| 2025-04-16T18:05:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -44.868908
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[
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0.08199546381996459,
0.3199886088710479,
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| null | null | null | null | null | 0.230029
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CO_5558157948494054077632665
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true,
true,
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
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_123"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3615690946771729896616947
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| 2025-04-16T20:51:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -13.154488
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[
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0,
0,
0
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| null | null | null | null | null | 0.24816
| 0.16544
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CO_1122215840171254744721964
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[
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[
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[
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0
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[
2.043,
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2.043
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[
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2.043
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[
true,
true,
true
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AgPd2
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
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[
0.3333333333333333,
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[
46,
46,
47
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| 2
| 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_3600768966750012538889953
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| 2025-04-16T15:44:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.099117
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[
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[
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[
0.180607,
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[
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0.016210777464914884,
-1.523080297529418
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| null | null | null | null | null | 0.293617
| 0.225587
| null |
CO_2379927011753126035133665
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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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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_346"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3604749890658448999286117
|
3604749890658448999286117255328212965458550823792327401073427880339723065415507395671552849958433932472776082125885986635493622447635242481428811499450365
| 2025-04-16T15:45:10
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.726308
|
[
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0.04842,
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0.165833
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[
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0.253017
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[
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[
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[
0.06923769737952555,
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6.420390900407596
]
] | true
| null | null | null | null | null | 0.433876
| 0.229811
| null |
CO_1303907997695501475221061
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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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[
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5.992125
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[
0,
3.99475,
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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_428"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3610842464418514924774379
|
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| 2025-04-16T21:22:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.858584
|
[
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0.048063
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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,
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[
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[
0,
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0
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[
0.024256683797740607,
0,
-1.6835784729485175
]
] | true
| null | null | null | null | null | 0.235923
| 0.123875
| null |
CO_1330606612437427910025579
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|
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[
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Ag7Pd2
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Ag7Pd2
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A7B2
|
[
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[
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46,
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47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_51"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3605822787519291954915725
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| 2025-04-16T20:41:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.1427
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CO_1208956080884605326788862
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true
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Ag6Pd2
|
Ag3Pd
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A3B
|
[
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[
0.75,
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[
46,
46,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_467"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3598976941178089572396839
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| 2025-04-16T17:26:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.118436
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0.06363700016383982,
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| null | null | null | null | null | 0.223911
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CO_3329308492737450542644019
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
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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_387"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3619950520769815892883304
|
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| 2025-04-16T21:35:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -35.209732
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0,
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[
0,
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-25.886340810323887
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| null | null | null | null | null | 0.263632
| 0.146995
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CO_5230227016613680510488429
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[
true,
true,
true
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Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
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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
] |
[
"bcc_93"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3621877906292148078475530
|
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| 2025-04-16T19:49:39
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -19.012239
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[
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0.000057,
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| null | null | null | null | null | 0.000477
| 0.000263
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CO_1138570856522273547331204
|
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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,
0.16666666666666666
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[
47,
47,
47,
47,
47,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_49"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3623275516993254187186660
|
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| 2025-04-16T21:43:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.47984
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[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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[
-0.000655851271643829,
0,
-0.011938073508427672
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8560814078629375740982992
|
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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,
true,
true
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AgPd3
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
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[
0.25,
0.75
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[
47,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_4"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3628823757137174287981575
|
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| 2025-04-16T16:03:23
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.615327
|
[
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0.086287,
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[
0,
0,
0
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[
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[
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],
[
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0.04047821365139869,
-1.2851869557796658
]
] | true
| null | null | null | null | null | 0.207714
| 0.136343
| null |
CO_5068669864808802790647990
|
5068669864808802790647990955931844607638607228743086913181038568743937196684521179016859402847250565118270306440870805690821643691019986139392851944384644
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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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[
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[
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[
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[
2e-8,
2.043,
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
46,
46,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_64"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3626886298685631497312180
|
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| 2025-04-16T16:08:10
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.487805
|
[
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0.047509,
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| null | null | null | null | null | 0.404911
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CO_2689001207351972270991665
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[
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true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
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[
0.6666666666666666,
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[
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46,
47,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_45"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3654580287916113277613916
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| 2025-04-16T15:43:52
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.736766
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CO_2055218664262346929991144
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[
true,
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
] |
[
"fcc_206"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3632336316247476669921062
|
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| 2025-04-16T16:56:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.619245
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2.333071448850505
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| null | null | null | null | null | 0.253177
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CO_5322197074756620553111906
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[
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
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[
0.625,
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_409"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3645482888731111500698710
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| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.512323
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[
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0,
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0
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0,
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[
0,
0.09634833539120252,
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| null | null | null | null | null | 0.383225
| 0.157312
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CO_3923583640441952514733524
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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_501"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3668995155543086705551135
|
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| 2025-04-16T21:38:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.13414
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[
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0.00855,
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[
0.001946,
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[
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[
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[
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-0.006476521691865643,
-0.009243394025968804
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| null | null | null | null | null | 0.010524
| 0.00592
| null |
CO_8824982180371757730267204
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|
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[
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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
] |
[
"unrelaxed_21"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3680194464964085268975005
|
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| 2025-04-16T21:21:36
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.064309
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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,
-1.4358020517765138
]
] | true
| null | null | null | null | null | 0.320436
| 0.207022
| null |
CO_1028666012586738717855378
|
10286660125867387178553788279449463485189937845853590375170179168911491040224620381272553319625654040306906553876271200020332828845956209314534774802784506
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[
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[
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[
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[
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[
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[
3.98866669,
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0
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[
3.98866669,
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1.99433331
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] |
[
true,
true,
true
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Ag2Pd7
|
Ag2Pd7
|
A7B2
|
[
"Ag",
"Pd"
] |
[
0.2222222222222222,
0.7777777777777778
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[
46,
46,
46,
46,
46,
46,
46,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_44"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3684040662269233676371276
|
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| 2025-04-16T18:24:30
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.105257
|
[
[
0.096855,
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0.217768
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[
0.091231,
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[
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[
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[
0.08743,
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[
0.090896,
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0.198717
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[
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[
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0.01828976242513204
],
[
-0.01828976242513204,
0.01828976242513204,
-1.362735681177871
]
] | true
| null | null | null | null | null | 0.257264
| 0.217783
| null |
CO_1028334317513311578578455
|
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|
[
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0
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[
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0
],
[
2.02475,
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8.099
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] |
[
[
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[
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[
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4.0495
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[
2.02475,
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
] |
[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_521"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3669802356201982824921671
|
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| 2025-04-16T19:57:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.588817
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[
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0
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[
0,
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0
],
[
0,
0,
2.8809711789674415
]
] | true
| null | null | null | null | null | 0.187577
| 0.077678
| null |
CO_9127348739306326686227237
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0,
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[
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[
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4.022125
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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_681"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3670907139331630896875895
|
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| 2025-04-16T15:14:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.142588
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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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0
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0
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[
0,
0,
-1.7639186208921855
]
] | true
| null | null | null | null | null | 0.261661
| 0.117108
| null |
CO_1319544068375987210378193
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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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0
],
[
4.10425,
2.052125,
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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_569"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3672742184262255293950790
|
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| 2025-04-16T17:56:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.133411
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[
[
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0.012456,
0.391705
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[
0,
0,
0
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[
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0
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[
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0.006422,
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[
0.104503,
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-0.005696
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[
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0.037035028134011785
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[
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0.037035028134011785,
-1.7278640463469797
]
] | true
| null | null | null | null | null | 0.392101
| 0.201186
| null |
CO_8466559367648481879049095
|
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[
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0
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[
6.07425,
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2.02475
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[
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_154"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3672018932258902969943720
|
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| 2025-04-16T21:27:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.302047
|
[
[
-0.003793,
0.005727,
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[
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0.000126,
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[
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[
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0.007606,
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[
0.008485,
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0.007099
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[
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[
0.01510584385007833,
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0.012615519381726057
],
[
-0.011880511977193078,
0.012615519381726057,
0.01754962965276162
]
] | true
| null | null | null | null | null | 0.013566
| 0.010339
| null |
CO_1311916610100859319130492
|
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|
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|
[
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[
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[
0.003668425330127,
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[
[
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[
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2.01453672
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[
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[
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2.00432832,
-0.03341768
],
[
-2.02032615,
4.02031068,
2.03706099
]
] |
[
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
] |
[
"unrelaxed_12"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3675012127242806691151471
|
3675012127242806691151471802982971515635273316919551736468112694624234887824933521966691396129758748983740353039479824526090326272427119948504484656739826
| 2025-04-16T17:47:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.63343
|
[
[
0.082339,
-0.082339,
0.169523
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[
-0.052153,
0.052153,
-0.202949
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[
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[
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[
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0.001046
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[
0.007854,
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0.177321
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[
-0.012044,
0.012044,
-0.20978
]
] |
[
[
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[
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0.014951535144095226
],
[
-0.014951535144095226,
0.014951535144095226,
-1.7308271294116453
]
] | true
| null | null | null | null | null | 0.223869
| 0.177387
| null |
CO_6060338991887885286420205
|
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|
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|
[
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0
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[
-2.0384375,
2.0384375,
4.076875
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[
6.1153125,
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4.076875
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[
[
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0
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[
2.0384375,
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[
4.076875,
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[
2.0384375,
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4.076875
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[
4.076875,
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[
0,
0,
4.076875
],
[
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_593"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3702400840583549719003208
|
3702400840583549719003208532379235280694490124678869809937884227614155507882680229029259441464223158432652685740366596787759603079764803471532329575093429
| 2025-04-16T20:03:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.503408
|
[
[
0,
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0.103137
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[
0,
-0.143701,
0.143701
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[
0,
0.116908,
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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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0.063501
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[
0,
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0.001168
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[
0,
0.001168,
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] |
[
[
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[
0.011107995870827342,
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-0.08168393622889507
],
[
0.011107995870827342,
-0.08168393622889507,
-1.2755111029470725
]
] | true
| null | null | null | null | null | 0.203224
| 0.121174
| null |
CO_8843667576872238216807751
|
884366757687223821680775117109249686653976934452668108519842892125066549916370222631755071642847058089380414778698359808823100348551894416769235320551602
|
9633566983622624989449919879940370903948341248538876241084609006295113357667669265830004206444891937887005196756204466986794413923780034058359150672173264
|
[
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[
2.0138,
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4.0276
],
[
4.0276,
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]
] |
[
[
0,
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0
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[
6.0414,
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0
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[
6.0414,
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2.0138
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[
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[
2.0138,
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0
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[
4.0276,
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[
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0
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[
4.0276,
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0
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[
2.0138,
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2.0138
],
[
4.0276,
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4.0276
]
] |
[
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_172"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3702010478423560536165705
|
3702010478423560536165705092326199146313657846245502025642968678739902823268421804778119973040337955669240219510819542052497479622051533142576572271339947
| 2025-04-16T16:10:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.872727
|
[
[
0,
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0
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[
0,
0.083101,
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[
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[
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[
0,
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[
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[
0,
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11.43353705076145
]
] | true
| null | null | null | null | null | 0.135777
| 0.092706
| null |
CO_7450366027086606250526859
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3.967375,
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1.9836875
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[
0,
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5.9510625
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[
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1.9836875
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[
5.9510625,
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3.967375
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[
true,
true,
true
] |
Ag7Pd
|
Ag7Pd
|
A7B
|
[
"Ag",
"Pd"
] |
[
0.875,
0.125
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[
46,
47,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_574"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3706504741754868626596346
|
3706504741754868626596346301050812837099277639784305190594686110638128861621727892228665750170354639258746633869705131176295666450720575981904289639746728
| 2025-04-17T18:06:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.626117
|
[
[
0,
0.027946,
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[
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0.137392,
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[
0,
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[
0,
0.179253,
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[
0,
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[
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0
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[
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0.04385225370419379
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[
0,
0.04385225370419379,
-1.6002997877531482
]
] | true
| null | null | null | null | null | 0.282003
| 0.208457
| null |
CO_1837201493273561962388790
|
1837201493273561962388790914261652007861499793060993377235179640215484994337674437749129716645575700412760700781423210247932680314445940626219529676768478
|
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[
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0
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[
0,
4.076875,
4.076875
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[
0,
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4.076875
]
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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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[
0,
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2.0384375
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[
2.0384375,
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4.076875
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_684"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3707489420831101824751789
|
3707489420831101824751789613230934582102983724793294390514484426512291729693546581239785937764360873973286794129235726768802030494194728580646240376166073
| 2025-04-16T18:32:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.100554
|
[
[
0.016639,
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-0.000605
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[
-0.016639,
0.016639,
0.000605
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[
0,
0,
0
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[
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[
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[
0,
0,
0
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[
0.014049,
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0.010307
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[
0.014928,
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0.198026
]
] |
[
[
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[
0.43435209060403973,
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0.040630997104347144
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[
-0.040630997104347144,
0.040630997104347144,
-1.7201367365654938
]
] | true
| null | null | null | null | null | 0.199148
| 0.061267
| null |
CO_1190801449964663677408600
|
11908014499646636774086006872803242913885457282757666046133353657873255636244606030876206747986312558674507363695184986994062918011437172345471032568984753
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|
[
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0
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[
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2.052125,
4.10425
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[
6.156375000000001,
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6.156375000000001
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] |
[
[
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0
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[
4.10425,
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[
2.052125,
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[
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4.10425
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[
2.052125,
0,
6.156375
],
[
4.10425,
0,
8.2085
]
] |
[
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_454"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3694687872324127972087226
|
3694687872324127972087226246397192702533780681024149064205850415717915569321188069357400110045111441842516869482448075569303780262727924837801906162796665
| 2025-04-16T16:31:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.842621
|
[
[
0.092826,
-0.092826,
0.227645
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[
0.096151,
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-0.035905
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[
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0.096151,
0.035905
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[
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0.092826,
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[
0.040565,
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0.220032
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[
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0.040565,
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[
0.059529,
-0.059529,
-0.012197
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[
-0.059529,
0.059529,
0.012197
]
] |
[
[
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0.32402545277718753
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[
-0.17668595845016435,
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-0.32402545277718753
],
[
0.32402545277718753,
-0.32402545277718753,
-0.631074710556301
]
] | true
| null | null | null | null | null | 0.262784
| 0.178969
| null |
CO_7294578822154882294316923
|
7294578822154882294316923311533601592682371192543980226075297265278194148730468661092413515780341488030636179165843690059328865088358335972092154387076291
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|
[
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1.997375,
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0
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[
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1.997375,
3.99475
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[
5.992125,
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5.992125
]
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[
[
0,
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0
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[
1.997375,
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[
3.99475,
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3.99475
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3.99475,
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5.992125
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1.997375,
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3.99475
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1.997375,
0,
5.992125
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[
0,
1.997375,
1.997375
],
[
3.99475,
0,
7.9895
]
] |
[
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_302"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3697333347794918864944993
|
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| 2025-04-16T20:22:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.550109
|
[
[
-0.02815,
-0.368611,
0.16772
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[
0.14858,
0.039234,
0.161484
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[
0,
0,
0
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[
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[
0.02815,
0.368611,
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[
0,
0,
0
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[
-0.067775,
0.166643,
0.079031
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[
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0.003222,
0.053439
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[
0.067319,
-0.003222,
-0.053439
],
[
0.067775,
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-0.079031
]
] |
[
[
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[
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0.026435521377241533
],
[
-0.023508662333083557,
0.026435521377241533,
-1.4752949739824892
]
] | true
| null | null | null | null | null | 0.405951
| 0.182275
| null |
CO_3010629980800851000685136
|
301062998080085100068513618901293881916079848339857022898413827836927566587340538954087087193241276463735350532807484097663245896679527544823461892063342
|
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|
[
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2.0138
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[
0,
-2.0138,
6.041399999999999
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[
4.0276,
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0
]
] |
[
[
0,
0,
0
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[
2.0138,
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[
4.0276,
0,
4.0276
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[
2.0138,
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4.0276
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[
4.0276,
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6.0414
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[
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4.0276
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[
2.0138,
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0
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[
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2.0138
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[
4.0276,
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4.0276
],
[
6.0414,
-4.0276,
6.0414
]
] |
[
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_85"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3696620510103272537386080
|
3696620510103272537386080906027489155349689726461536350113560114328976715466515914721087463717036837202399926347937587172175230537317256138992178760661551
| 2025-04-16T15:45:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.859263
|
[
[
-0.010535,
-0.039875,
-0.045755
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[
0.010535,
0.039875,
0.045755
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[
0.091131,
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0.092775
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[
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[
0.005349,
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[
0,
0,
0
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[
-0.005349,
0.002507,
0.005216
],
[
0.090372,
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0.090191
]
] |
[
[
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0.011501762099889548,
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[
0.011501762099889548,
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0.09656643065381236
],
[
-0.03335257451383945,
0.09656643065381236,
-1.5098515438119717
]
] | true
| null | null | null | null | null | 0.226334
| 0.094724
| null |
CO_3118922897837497949332520
|
3118922897837497949332520797348476597577523469132247897536354338461264875187255136269172737477187425974955708580102449144395485649507515904563113723321492
|
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|
[
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4.11033333333
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[
2.055166666665,
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0
]
] |
[
[
0,
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0
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[
2.05516667,
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4.11033335
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[
2.05516669,
2e-8,
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[
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4.11033335,
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[
4.11033333,
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4.11033335
],
[
2.05516665,
-6.16550002,
4.11033333
]
] |
[
true,
true,
true
] |
Ag7Pd2
|
Ag7Pd2
|
A7B2
|
[
"Ag",
"Pd"
] |
[
0.7777777777777778,
0.2222222222222222
] |
[
46,
46,
47,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_10"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3717643326004132381285998
|
3717643326004132381285998169167102714209253057278815691399139791366096873080806230371072518848884959187499052117997529081041817765308284009262997788520940
| 2025-04-16T17:07:03
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.448943
|
[
[
0.151197,
-0.210867,
0.139311
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[
0.132947,
-0.215563,
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[
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[
0.013201,
0.107305,
0.077395
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[
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0.074903
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[
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0.210867,
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[
0.001444,
0.064873,
-0.078201
],
[
-0.001444,
-0.064873,
0.078201
]
] |
[
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| null | null | null | null | null | 0.294505
| 0.198297
| null |
CO_9318873658553354269279331
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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_280"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3721452548580970216476361
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| 2025-04-16T16:23:37
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.048587
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0
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[
0,
0,
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] | true
| null | null | null | null | null | 0.387663
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CO_5305929467137583665769573
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[
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true,
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
] |
[
"fcc_567"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3720882355473471344494151
|
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| 2025-04-16T17:41:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.334949
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[
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0
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0
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[
0.006533143541102144,
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0
],
[
0,
0,
-8.321253121415882
]
] | true
| null | null | null | null | null | 0.279806
| 0.137042
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CO_6295459944171786287244721
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0
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0
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0
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[
6.18375,
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[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
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[
0.16666666666666666,
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[
46,
46,
46,
46,
46,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_649"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3743949022097383069546070
|
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| 2025-04-16T17:43:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.042681
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[
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[
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[
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[
[
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0.04076402089459269
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[
-0.040763191953221,
0.04076402089459269,
-1.4643920773546133
]
] | true
| null | null | null | null | null | 0.414381
| 0.207426
| null |
CO_1244188604665265748713482
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0
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[
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8.099
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[
4.0495,
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[
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[
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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_348"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3750300452244913139679038
|
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| 2025-04-16T20:58:52
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.275801
|
[
[
0.089514,
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[
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0.089514,
0.012702
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[
0,
0,
0
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[
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[
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[
0.02759399262414192,
-0.02759399262414192,
-0.8532112992703139
]
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| null | null | null | null | null | 0.189292
| 0.140802
| null |
CO_9204965191769303207982471
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[
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0
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[
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2.01692857143
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[
2.01692857143,
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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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2.01692855
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[
2.01692857,
0,
6.05078567
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[
true,
true,
true
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Ag3Pd4
|
Ag3Pd4
|
A4B3
|
[
"Ag",
"Pd"
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[
0.42857142857142855,
0.5714285714285714
] |
[
46,
46,
46,
46,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_185"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3753429655655882572215602
|
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| 2025-04-16T21:37:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.079175
|
[
[
0,
0,
0.387277
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[
0,
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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[
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0,
0.332527
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[
0,
0,
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[
0.189196,
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0
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[
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[
0.1524779627341399,
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0
],
[
0,
0,
-1.403616582805873
]
] | true
| null | null | null | null | null | 0.387277
| 0.246842
| null |
CO_5573177787558492088959234
|
5573177787558492088959234159074453906909995281738129414909027482494621753546417843443058872520951236173916141615962255628970512106209308202398930393788624
|
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[
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[
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0
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[
2.02475,
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[
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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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[
2.02475,
0,
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] |
[
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_526"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3744529653725275365045176
|
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| 2025-04-16T21:51:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.827991
|
[
[
0.098745,
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0.173872
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[
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0.098745,
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[
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[
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[
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0.1973
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[
-0.17101,
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0.193526
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[
0.027364,
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0.19174
]
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[
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[
0.010707902306008665,
6.705849283828307,
-0.03920368661604613
],
[
0.03920368661604613,
-0.03920368661604613,
6.7048927663958
]
] | true
| null | null | null | null | null | 0.309744
| 0.241924
| null |
CO_1126198438901042731273337
|
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|
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|
[
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[
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3.99475
],
[
3.99475,
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3.99475
]
] |
[
[
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[
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[
1.997375,
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[
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[
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[
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[
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3.99475
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[
0,
1.997375,
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] |
[
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_556"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3744453233104624333606721
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| 2025-04-16T20:04:52
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.877572
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0
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[
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0,
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| null | null | null | null | null | 0.384359
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CO_7482434306919451042717963
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true,
true
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Ag5Pd4
|
Ag5Pd4
|
A5B4
|
[
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[
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[
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47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_48"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_3758428697800029929833044
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| 2025-04-16T18:36:02
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.558265
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[
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0.01275733380626276
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| null | null | null | null | null | 0.007673
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CO_1862785929240199687347364
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1862785929240199687347364406370567041771466657094151769377350166401219235737501958940286702137015881596633723726044766340235252428068105585101496434672861
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[
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
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[
0.6666666666666666,
0.3333333333333333
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[
47,
47,
47,
47,
46,
46
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| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_61"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_3767292177239696432140959
|
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| 2025-04-17T18:16:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.638255
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[
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0
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[
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[
0.180009,
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0
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[
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[
0.02571941488975785,
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0
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[
0,
0,
-1.5535166068440274
]
] | true
| null | null | null | null | null | 0.270617
| 0.236184
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CO_1100512141799539409606232
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11005121417995394096062324073807073061350742515686015014875996162310291075757847749152607547694268042654630896744963181554414649945631962508814129835660208
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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
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[
4.076875,
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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_636"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_3269269834575105059810759
|
3269269834575105059810759965000367887943930129423255298908817484186279386807753541160333308847738343898219789268222962888840109833967675123445643013506496
| 2025-04-16T18:30:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.441493
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[
[
0,
0,
0
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[
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0.112567
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[
0,
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,
0,
0
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[
0,
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0.08243
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[
[
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[
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0.2656367418073551
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[
-0.16544217058714872,
0.2656367418073551,
-5.243987041462991
]
] | true
| null | null | null | null | null | 0.159412
| 0.068996
| null |
CO_3580301673867896057409603
|
3580301673867896057409603607816038402375758219268386503218269466814612325425140625404297197371725940680750940194344216591738604690415464663123882776405078
|
75755628297162137182031863121945442468216785206069022718938462225235400543886980240182841542110145932997711766325926514560808825224367105628120788425924
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[
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[
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4.076875,
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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2.0384375,
0
],
[
0,
2.0384375,
2.0384375
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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_655"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3757590022330530086021687
|
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| 2025-04-16T21:51:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.430976
|
[
[
0.296431,
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0.061487
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[
0.157202,
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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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[
0.088836,
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0.003347
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[
0.188601,
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[
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0.12717717372299106
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[
-0.12717717372299106,
0.12717717372299106,
-1.5700993128231273
]
] | true
| null | null | null | null | null | 0.423702
| 0.249349
| null |
CO_7546292464468336806784363
|
7546292464468336806784363977338400875886184043806235389449588852988328781560399919647408141019173991008745482941085092743110625941978322855025619728978925
|
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|
[
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0
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[
0,
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6.041399999999999
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[
6.041399999999999,
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[
[
0,
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0
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[
2.0138,
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[
2.0138,
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4.0276
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2.0138,
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0
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0
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[
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[
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2.0138
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[
6.0414,
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[
6.0414,
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0
]
] |
[
true,
true,
true
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Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
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[
0.4,
0.6
] |
[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_78"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3763098676546008164272799
|
3763098676546008164272799421704276255656326461545586732891176750517278069438265273945157969207288277542323252391190241025709175378808664884057363556617579
| 2025-04-16T18:29:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.488569
|
[
[
0.147261,
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0.147261
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[
0,
0,
0
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[
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[
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[
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[
0.023899,
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0.023899
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[
0.238794,
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0.238794
]
] |
[
[
0.5684937474911331,
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[
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],
[
0.16230469856159055,
-0.16230469856159055,
0.5684937474911331
]
] | true
| null | null | null | null | null | 0.413603
| 0.202875
| null |
CO_8758017822859560029703621
|
8758017822859560029703621605568864785341518727790930531751532708226087610114300862549833897935246655394055172790051257641518968717689257860361448042189117
|
8715140626023012675603963355468129790748404435767900139112925922115365880085768658154567152421492161472276868991316415391045182514832587206491599181854231
|
[
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2.01692857143,
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0
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[
0,
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2.01692857143
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[
10.08464285715,
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10.08464285715
]
] |
[
[
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0
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[
2.01692857,
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[
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[
6.05078571,
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6.05078571
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[
6.05078571,
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[
8.06771429,
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8.06771429
],
[
10.08464286,
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10.08464286
]
] |
[
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_155"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3766263933738180920426729
|
3766263933738180920426729922282940840928397044663313585158716333498170504942261713827640408097256073452762862858623784044904671283332535943526091959438824
| 2025-04-16T20:09:39
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.468451
|
[
[
0.119965,
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-0.160071
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[
-0.119965,
0.119965,
0.160071
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[
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0.10679,
0.196595
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[
0.10679,
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[
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CO_6295249802683022922010864
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Ag2Pd6
|
AgPd3
|
A3B
|
[
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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
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[
"fcc_603"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3766006056385323053709027
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| 2025-04-16T21:38:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.644346
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| null | null | null | null | null | 0.000601
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CO_5895725365952142424129695
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
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"Pd"
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[
0.6666666666666666,
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[
47,
47,
47,
47,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_4"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
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PO_3271786412476867681586530
|
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| 2025-04-16T16:09:11
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.65894
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[
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0,
0
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[
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| null | null | null | null | null | 0.474197
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CO_3808592773183903714140735
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[
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[
true,
true,
true
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Ag2Pd5
|
Ag2Pd5
|
A5B2
|
[
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"Pd"
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[
0.2857142857142857,
0.7142857142857143
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[
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46,
46,
46,
46,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_137"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3273395842520404988206120
|
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| 2025-04-16T18:13:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.360525
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[
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0
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[
0,
0,
-5.357943859616582
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| null | null | null | null | null | 0.333771
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CO_6584061168623035697058983
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0
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[
6.1153125,
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[
true,
true,
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
] |
[
"fcc_314"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3273522528875035217861269
|
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| 2025-04-16T17:24:18
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.038349
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[
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0.241567
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[
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[
0,
0,
0
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[
0.173103,
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[
[
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[
0.03391447834025683,
-0.03391447834025683,
-1.676499937661806
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| null | null | null | null | null | 0.28949
| 0.188988
| null |
CO_7652878870373355028295038
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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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4.0495
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[
2.02475,
0,
6.07425
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[
4.0495,
0,
8.099
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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_382"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3276879540901559994619756
|
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| 2025-04-17T18:16:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.003108
|
[
[
-0.005104,
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[
0.012322,
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[
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[
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[
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[
0.092147,
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[
0.154791,
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[
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[
0.039702785140702815,
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-19.854190591080286
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] | true
| null | null | null | null | null | 0.399931
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| null |
CO_8803225044778405263405825
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|
[
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[
17.596339999999998,
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17.596339999999998
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[
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[
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[
5.278902,
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[
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[
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[
10.557804,
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[
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[
14.077072,
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14.077072
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[
15.836706,
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15.836706
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] |
[
true,
true,
true
] |
Ag6Pd4
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
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[
0.6,
0.4
] |
[
46,
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_202"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3277958521851467554049822
|
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| 2025-04-16T15:42:55
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.428743
|
[
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[
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[
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[
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[
0.000215,
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[
[
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[
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[
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0.0005609785776685461,
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]
] | true
| null | null | null | null | null | 0.000787
| 0.000416
| null |
CO_3144341577173946650072936
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|
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|
[
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Ag2Pd4
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AgPd2
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A2B
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| 2
| 3
|
[
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_3309926462158128202234807
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| 2025-04-16T20:04:32
|
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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[
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| 2
| 3
|
[
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1,
1
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[
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| null | null | null |
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PO_3293269948191124999405498
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| 2025-04-16T21:52:07
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DS_y5m3hunroa7x_0
| 1
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VASP
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true
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Ag4Pd2
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Ag2Pd
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A2B
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[
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| 2
| 3
|
[
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1
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[
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3295908111085495078618879
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| 2025-04-16T21:38:17
|
DS_y5m3hunroa7x_0
| 1
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VASP
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| null | null | null | null | null | 0.4479
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CO_1408554223215361849804743
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true
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Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
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[
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[
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47,
47,
47
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| 2
| 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_3297614393786862815416352
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| 2025-04-16T20:32:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.487781
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| null | null | null | null | null | 0.000242
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CO_6811211892960025243126336
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[
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true
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Ag2Pd4
|
AgPd2
|
A2B
|
[
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[
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[
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46
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| 2
| 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_3294575682151659713116586
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| 2025-04-16T15:44:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.481935
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| null | null | null | null | null | 0.000212
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CO_2164350083119927322424302
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[
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true,
true
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Ag2Pd4
|
AgPd2
|
A2B
|
[
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[
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[
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46,
46
] | 6
| 2
| 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_3315451560195572593303567
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| 2025-04-16T15:09:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.267815
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[
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| null | null | null | null | null | 0.380892
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CO_1328127266762747740871229
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[
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true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
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[
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[
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47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_716"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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| 2025-04-16T15:42:55
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DS_y5m3hunroa7x_0
| 1
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VASP
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| null | null | null | null | null | 0.188868
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Ag3Pd
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Ag3Pd
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A3B
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[
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1
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[
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3347305521145643869620140
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| 2025-04-16T15:14:03
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DS_y5m3hunroa7x_0
| 1
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VASP
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CO_5368234496464662302863097
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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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| 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_3324459998040328052473435
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| 2025-04-16T16:56:51
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DS_y5m3hunroa7x_0
| 1
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VASP
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true
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Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
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[
0.4,
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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_135"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3338685058005652751757620
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| 2025-04-16T21:44:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.530639
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0,
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0
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[
0,
0,
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| null | null | null | null | null | 0.340601
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CO_3380536721202132389420700
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[
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true,
true
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Ag5Pd6
|
Ag5Pd6
|
A6B5
|
[
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[
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[
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46,
46,
46,
46,
46,
47,
47,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"bcc_390"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
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PO_3329806165103913527066701
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| 2025-04-16T15:44:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.310663
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[
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| null | null | null | null | null | 0.424874
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CO_3174959981462621877307488
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[
true,
true,
true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
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[
0.4444444444444444,
0.5555555555555556
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[
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_727"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_3334849815120332435440431
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| 2025-04-16T18:11:11
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.418355
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[
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0.1897617730310313,
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| null | null | null | null | null | 0.428652
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CO_8573978741973229024886429
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[
0,
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[
true,
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true
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Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
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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_277"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
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PO_3336878621269110307195624
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| 2025-04-17T18:48:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.873818
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[
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[
0.07075364222888246,
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6.751477234365014
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] | true
| null | null | null | null | null | 0.144484
| 0.132085
| null |
CO_5054545094995705560225411
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0
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[
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[
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0
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[
0,
1.997375,
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[
true,
true,
true
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Ag6Pd2
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.75,
0.25
] |
[
46,
46,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_668"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3359391366855069233732305
|
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| 2025-04-17T18:37:27
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.497005
|
[
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[
0.06829,
0.006685,
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[
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[
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[
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-0.038286700892510246,
-1.5404565819185707
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] | true
| null | null | null | null | null | 0.449238
| 0.174116
| null |
CO_5531374688614299892802827
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[
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[
6.041399999999999,
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[
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[
0,
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0
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[
4.0276,
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0
],
[
6.0414,
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2.0138
]
] |
[
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_126"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3356868436276300563685955
|
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| 2025-04-16T18:45:21
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -15.9716
|
[
[
0,
0,
0
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[
0,
0,
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[
0,
0,
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[
0,
0,
0.047335
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[
0,
0,
0.421937
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[
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0,
0
],
[
0,
5.460015591184604,
0
],
[
0,
0,
5.185154387021926
]
] | true
| null | null | null | null | null | 0.421937
| 0.187709
| null |
CO_1200124356143530095670546
|
12001243561435300956705469926003408384275965381630834156029208083441298695615200771428663402652339421183400365734407696953902945925139903851248550748438552
|
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|
[
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1.9919,
0
],
[
1.9919,
0,
9.9595
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[
1.9919,
-1.9919,
0
]
] |
[
[
0,
0,
0
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[
1.9919,
0,
1.9919
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[
3.9838,
0,
3.9838
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[
1.9919,
0,
5.9757
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[
3.9838,
0,
7.9676
]
] |
[
true,
true,
true
] |
Ag4Pd
|
Ag4Pd
|
A4B
|
[
"Ag",
"Pd"
] |
[
0.8,
0.2
] |
[
46,
47,
47,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_583"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3356448601219461917581810
|
3356448601219461917581810271596676126282591100563633923228588969029721852590627460117634441869279969222389553097185802958137098452897361569305580984935488
| 2025-04-16T17:21:42
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.644733
|
[
[
0.0954,
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0.172284
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[
0,
0,
0
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[
-0.0954,
0.0954,
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[
0,
0,
0
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[
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[
0,
0,
0
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[
-0.093514,
0.093514,
0.195907
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[
0,
0,
0
]
] |
[
[
2.5182467439313205,
0.07968190903905209,
0.03175953685829885
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[
0.07968190903905209,
2.5182467439313205,
-0.03175872461470256
],
[
0.03175953685829885,
-0.03175872461470256,
2.3062942142118117
]
] | true
| null | null | null | null | null | 0.236367
| 0.113798
| null |
CO_2002234800953281540461484
|
2002234800953281540461484168949412602578468835883368713762968849177600206648706835504641290260747142856432228078889993864985616435723737263575675761075793
|
7160947888459359512381260155710400422603890693018432958031718563346929665646348947514803728184228585643478846830743196707214818325748418186092370850482562
|
[
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2.0110625,
2.0110625,
0
],
[
0,
0,
8.04425
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[
4.022125,
-4.022125,
0
]
] |
[
[
0,
0,
0
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[
2.0110625,
0,
2.0110625
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[
2.0110625,
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4.022125
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[
4.022125,
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6.0331875
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[
0,
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4.022125
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[
2.0110625,
0,
6.0331875
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[
2.0110625,
-2.0110625,
0
],
[
4.022125,
-2.0110625,
2.0110625
]
] |
[
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_630"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3372293193745772801488325
|
337229319374577280148832513363506551386104475174629875475688236446020067025321068684775526911105712925627635342710381520494331086290956908035364266918530
| 2025-04-16T19:04:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.867957
|
[
[
0.016725,
-0.127542,
0.097495
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[
-0.005135,
0.083536,
0.083536
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[
0.016725,
0.097495,
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[
0.005135,
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[
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0.127542,
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[
-0.016725,
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0.127542
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[
-0.005968,
-0.067038,
-0.067038
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[
0.005968,
0.067038,
0.067038
]
] |
[
[
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0.2721459207514791,
0.2721459207514791
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[
0.2721459207514791,
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0.16186391710416856
],
[
0.2721459207514791,
0.16186391710416856,
-1.1222830176413843
]
] | true
| null | null | null | null | null | 0.161406
| 0.134014
| null |
CO_1669111184076668375527212
|
1669111184076668375527212124032560294074103896157744893149646592732299821297685947758206409147994973224977079299523523783180336208622050775652299896852591
|
12310396957553293946779229982296711563545948891747146380783374601055470073201265772097587377397565722651313268764767845044768836952308582610515236940655684
|
[
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[
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3.99475,
0
],
[
-3.99475,
0,
3.99475
]
] |
[
[
0,
0,
0
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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,
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[
-1.997375,
1.997375,
3.99475
],
[
-1.997375,
1.997375,
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_656"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3373648315698179511181632
|
3373648315698179511181632069630946382218855470673844930343577686550519670354916822128322456997522733919082230384003303850122053472956214647819549892156440
| 2025-04-16T16:10:20
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -12.988664
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.253795860630557,
0.10940501933405118,
-0.10940501933405118
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[
0.10940501933405118,
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-0.10940501933405118
],
[
-0.10940501933405118,
-0.10940501933405118,
-5.253795860630557
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8476140132627577417331708
|
8476140132627577417331708581168545144301011117143608136462499412073912199888708748134084739098179585340493671917219210868385623293871333747111549161373707
|
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|
[
[
1.7084405,
1.7084405,
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[
-3.416881,
3.416881,
3.416881
],
[
3.416881,
-3.416881,
3.416881
]
] |
[
[
0,
0,
0
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[
1.7084405,
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1.7084405
],
[
-1.7084405,
1.7084405,
1.7084405
],
[
0,
0,
3.416881
]
] |
[
true,
true,
true
] |
Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.75,
0.25
] |
[
46,
47,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_381"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3363450424483153542029852
|
3363450424483153542029852417531325199976251401883514290594357932450173215815955623774579720497890509491663693585673598998174382493203338362575549891472048
| 2025-04-16T20:29:09
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.106161
|
[
[
0,
-0.218032,
0.218032
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[
0,
0.097576,
-0.097576
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[
0,
0.112352,
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[
0,
0.023145,
-0.023145
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[
0,
0.007402,
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[
0,
0.088625,
-0.088625
],
[
0,
0.083974,
-0.083974
],
[
0,
-0.195042,
0.195042
]
] |
[
[
-1.319323192600705,
-0.03065839663222936,
-0.03065839663222936
],
[
-0.03065839663222936,
-1.332815871307824,
0.04252386342670633
],
[
-0.03065839663222936,
0.04252386342670633,
-1.332815871307824
]
] | true
| null | null | null | null | null | 0.308344
| 0.146044
| null |
CO_2630920838582617382560202
|
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|
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|
[
[
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-2.02475
],
[
4.0495,
2.02475,
2.02475
],
[
0,
-2.02475,
6.07425
]
] |
[
[
0,
0,
0
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[
2.02475,
0,
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],
[
4.0495,
0,
4.0495
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[
4.0495,
0,
0
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[
2.02475,
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4.0495
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[
6.07425,
0,
2.02475
],
[
4.0495,
-2.02475,
2.02475
],
[
6.07425,
-2.02475,
4.0495
]
] |
[
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_523"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3378587360947384401115285
|
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| 2025-04-16T15:44:34
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.530769
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0
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0.01149412914505155,
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| null | null | null | null | null | 0.38602
| 0.135375
| null |
CO_9670435211483267516223899
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[
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true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
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[
0.6666666666666666,
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[
46,
46,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_59"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3414926761807771454526060
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| 2025-04-16T21:51:00
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.403742
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0
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[
0,
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0
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[
0,
0,
-0.2771116436726892
]
] | true
| null | null | null | null | null | 0.442881
| 0.152252
| null |
CO_7338411314527740344408874
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6.0195
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[
2.0065,
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10.03249996
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[
true,
true,
true
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Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
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[
0.3333333333333333,
0.6666666666666666
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[
46,
46,
46,
46,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_736"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_3390377721717652225326995
|
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| 2025-04-16T18:45:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.728051
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0
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[
0,
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[
0,
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[
0.10803221116004325,
-0.04525185594430307,
-1.7726878285720886
]
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| null | null | null | null | null | 0.285726
| 0.101879
| null |
CO_3228439780162732565471593
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[
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2.0357,
2.0357
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[
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4.0714
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[
0,
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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_182"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3395534180974395061326702
|
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| 2025-04-16T15:43:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.240125
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[
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0.000707,
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0.001595
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[
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0.000166,
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[
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[
0.00043,
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0.0012193852460034992
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[
-0.00006676020426066442,
0.0012193852460034992,
-0.012491238824468863
]
] | true
| null | null | null | null | null | 0.00177
| 0.000979
| null |
CO_1168976870285008167084950
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0.0006932030211966,
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[
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[
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6.04252469
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[
0.00105323,
3.99036755,
8.20483778
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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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[
47,
47,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_10"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3398301466966042462301966
|
3398301466966042462301966865907827345762122967951377459538571387103045399876054726135013488108366465884373105097333107637543326708541356788750454542607018
| 2025-04-17T17:45:49
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.443764
|
[
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0.10559,
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0.208704
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[
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0.041707,
0
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0
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[
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0.10559,
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[
0,
0,
0
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[
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0
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[
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-12.571915986958809,
0
],
[
0,
0,
-12.211957290145294
]
] | true
| null | null | null | null | null | 0.256624
| 0.143058
| null |
CO_6862175474149710534720362
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[
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0
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[
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[
4.131625,
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4.131625
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[
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[
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[
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[
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2.0658125,
4.131625
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[
0,
2.0658125,
6.1974375
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] |
[
true,
true,
true
] |
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_478"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3398593497837326647948261
|
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| 2025-04-16T17:30:38
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.463221
|
[
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0.000001
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0.003421,
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0
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[
0.001244,
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0
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[
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0
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[
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0
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[
-0.003683065802379294,
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0
],
[
0,
0,
0.09545544452782018
]
] | true
| null | null | null | null | null | 0.004983
| 0.003178
| null |
CO_6661063950660255011475779
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6661063950660255011475779685710441637217146567098874280413660195736798105585246412218401456505520740973755417262585438960238701487681468062247575370274407
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|
[
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[
6.3987508e-9,
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[
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[
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[
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[
-4.00227698,
4.0019294,
-5e-8
],
[
-4.04933944,
6.05018997,
1.99410494
]
] |
[
true,
true,
true
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Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
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[
47,
47,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_27"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3399568413009305552870378
|
3399568413009305552870378326854648494048695366965382553507323627249494676059025400194574966076571323749318032875141986419522696129140539300496919841758581
| 2025-04-16T21:21:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.820789
|
[
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0,
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0
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0.01775,
0
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[
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[
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0.093804,
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
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[
0,
-10.747264743176645,
0
],
[
0,
0,
-10.38652050204797
]
] | true
| null | null | null | null | null | 0.323636
| 0.164256
| null |
CO_1212009071855736725838858
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12120090718557367258388589180143341937228246212635233909214109571986436577955149975073220595881400695405825920087436636058118031751529608406263641724531986
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|
[
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[
0,
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3.397921
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[
15.2906445,
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15.2906445
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[
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[
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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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[
10.19376305,
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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
] |
Ag7Pd2
|
Ag7Pd2
|
A7B2
|
[
"Ag",
"Pd"
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[
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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/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3432234518623467952211261
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| 2025-04-16T18:14:48
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.067691
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[
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[
0,
0,
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] | true
| null | null | null | null | null | 0.210526
| 0.163314
| null |
CO_4810740319694500388626784
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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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[
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_525"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3449573874919196211118674
|
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| 2025-04-16T21:27:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.659525
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[
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[
0.024659,
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0.024659
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[
0.234035,
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0.234035
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[
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[
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[
0.15050591121087162,
-0.15050591121087162,
-1.6285174953024721
]
] | true
| null | null | null | null | null | 0.405361
| 0.188105
| null |
CO_2258381029734435487350009
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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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[
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8.099
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[
10.12375,
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10.12375
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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_317"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3469497139543156746897238
|
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| 2025-04-17T18:06:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.240776
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[
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0.162329,
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0.162329
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[
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[
0.207701,
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0.207701
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[
[
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[
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[
0.16306444003215598,
-0.16306444003215598,
-5.496733624633728
]
] | true
| null | null | null | null | null | 0.359749
| 0.172644
| null |
CO_1184684391401338799363703
|
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0
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[
0,
2.0384375,
2.0384375
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[
10.192187500000001,
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10.192187500000001
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[
[
0,
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0
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[
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[
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[
8.15375,
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8.15375
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[
10.1921875,
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10.1921875
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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_308"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_3470186339832376130905130
|
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| 2025-04-16T17:50:49
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.265226
|
[
[
0,
0,
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[
0,
0,
0.005572
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[
0,
0,
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[
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[
0,
0,
0
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[
0,
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[
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0
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[
0,
-1.0845486482746902,
0
],
[
0,
0,
-1.9008318860793951
]
] | true
| null | null | null | null | null | 0.407825
| 0.224776
| null |
CO_4335899480614586731114070
|
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0
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0,
14.337500000004999
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[
2.048214285715,
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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,
2.04821424
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[
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[
2.04821427,
0,
10.24107137
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[
4.09642857,
0,
12.28928576
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[
true,
true,
true
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Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
"Pd"
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[
0.7142857142857143,
0.2857142857142857
] |
[
46,
46,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_246"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3457721064752318786123270
|
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| 2025-04-16T17:45:47
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.529608
|
[
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0.121361,
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0.240811
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[
0.002697,
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[
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[
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[
0.159026,
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0
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[
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0
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[
0.029672883059445376,
-1.4420978930223447,
0
],
[
0,
0,
-1.017043508894585
]
] | true
| null | null | null | null | null | 0.362964
| 0.200819
| null |
CO_6663971584323017257885582
|
666397158432301725788558260015679845667593108639618212534091417531790428265147320353831585677450067507037353915643502155697188832439537452576515477158561
|
8427169613315972746722736821479664803115799955114409222992820771529821644268635324795988229968482089747392162931122341738420017843287989567075493879512511
|
[
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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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[
[
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,
0,
4.022125
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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_499"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3451432993207835389989528
|
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| 2025-04-16T15:42:34
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.996085
|
[
[
0.00003,
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0.000034
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[
0.000098,
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[
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[
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0.000047
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[
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0.000133,
0.00007
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[
[
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[
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-0.00014023714101440914
],
[
0.0002643179293773887,
-0.00014023714101440914,
0.0006036013350574108
]
] | true
| null | null | null | null | null | 0.00019
| 0.000098
| null |
CO_7779365672572412302715744
|
7779365672572412302715744756736571170845439108223306726280921334750826516833972169829301248453943161323060869157011200048745687020118048731353365693890165
|
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|
[
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[
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[
4.090552039124364,
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[
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[
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[
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[
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[
2.0503382,
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6.16244826
],
[
-0.0113192,
0.00948161,
0.03297562
]
] |
[
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_52"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_3480392466762512534104664
|
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| 2025-04-17T18:06:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.353295
|
[
[
0.25018,
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0.241128
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[
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0.042642,
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[
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[
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[
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[
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[
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[
0.156374,
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[
-0.091378,
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0.012053
]
] |
[
[
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0.06464629937467262,
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| null | null | null | null | null | 0.43487
| 0.194244
| null |
CO_2831225520028701472614338
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2831225520028701472614338430357373328169786575511418548509463141302558728030136487478380758603397187503074572652811324478411900333971066471143514710738947
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[
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true,
true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
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[
0.4444444444444444,
0.5555555555555556
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[
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46,
46,
46,
46,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_730"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3508013109886339989226707
|
3508013109886339989226707643554946728766850027530076209214119662856285975456836292678972994713229769910408687088483359058186368429164221333596651427151030
| 2025-04-16T15:44:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.647187
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[
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0
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0.010616469653402315,
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0
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[
0,
0,
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| null | null | null | null | null | 0.177625
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CO_7712311634017028198757194
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0
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[
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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_564"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_3505215386265296061744775
|
3505215386265296061744775712289753643613817051666554474696493664868031162426102796026866806658729205240594048616104349661441818392997312541383734005015018
| 2025-04-16T20:46:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.873623
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[
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0.000491
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[
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[
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[
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[
0.0003666307905173071,
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0.18355922823632134
]
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| null | null | null | null | null | 0.016496
| 0.008306
| null |
CO_1235518194618731610366006
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[
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5.93645251,
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[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
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[
0.16666666666666666,
0.8333333333333334
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[
47,
46,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_41"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|