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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T16:47:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
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| null | null | null | null | null | 0.276435
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CO_1146660682855006771795030
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Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
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[
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| 3
|
[
1,
1,
1
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[
"fcc_225"
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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_5094927857181166826452890
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| 2025-04-16T16:34:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -16.076481
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0
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[
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0,
5.532205916081544
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| null | null | null | null | null | 0.119826
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CO_7386135268021703955675986
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[
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[
true,
true,
true
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Ag4Pd
|
Ag4Pd
|
A4B
|
[
"Ag",
"Pd"
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[
0.8,
0.2
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[
46,
47,
47,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_627"
] | 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_5093134991663525057986641
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| 2025-04-16T18:14:48
|
DS_y5m3hunroa7x_0
| 1
|
VASP
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[
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0.026764805762913083,
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]
] | true
| null | null | null | null | null | 0.188767
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CO_2918723461865405795497448
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[
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[
0,
0,
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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
] |
[
"fcc_169"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1078935876072105209240772
|
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| 2025-04-16T20:08:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -15.99589
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[
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0,
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0,
0,
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[
0,
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[
0,
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0
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[
0,
0,
-0.7718256533047313
]
] | true
| null | null | null | null | null | 0.384607
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CO_6173035944202792987553666
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|
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[
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[
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[
0,
0,
4.0495
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[
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[
true,
true,
true
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Ag2Pd2
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
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[
46,
46,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_187"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5129274791306375676338285
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| 2025-04-16T16:31:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.364859
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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,
-8.970741621917561
]
] | true
| null | null | null | null | null | 0.378314
| 0.217517
| null |
CO_1159271237042481074446655
|
11592712370424810744466558526952299338182075686332485012260926867320032794928465432810227971344377513534398321994618983520302687025188711185733953278089878
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[
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[
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[
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[
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[
0,
0,
12.31275
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[
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[
true,
true,
true
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Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
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[
46,
46,
46,
46,
46,
46,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_278"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5130936607530558422995568
|
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| 2025-04-16T17:50:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.827138
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[
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[
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[
[
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],
[
-0.0005589098285887405,
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-0.0014917917833221985
]
] | true
| null | null | null | null | null | 0.000314
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CO_1235138449145348952246094
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[
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[
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[
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[
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[
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0.00118235,
3.95391407
],
[
-3.95608857,
1.99665906,
5.95088847
]
] |
[
true,
true,
true
] |
AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
47,
46,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_43"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1078814017789197732499906
|
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| 2025-04-17T18:16:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.496214
|
[
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[
0.061281,
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[
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[
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[
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],
[
-0.10150624457254107,
0.10150624457254107,
-1.3903946531195581
]
] | true
| null | null | null | null | null | 0.358502
| 0.236106
| null |
CO_1253689663538639910908218
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[
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true
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Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
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[
0.4,
0.6
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[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_94"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1078804918272996986405459
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| 2025-04-16T18:33:21
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.550516
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| null | null | null | null | null | 0.267796
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CO_1088042574426790677513072
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
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[
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[
46,
46,
46,
46,
46,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_337"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1079717805081200321154977
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| 2025-04-16T19:03:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.517973
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0.016264679335433976,
0.04104523121173717
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| null | null | null | null | null | 0.015113
| 0.009333
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CO_6820400152704278459155686
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[
true,
true,
true
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Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
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[
0.3333333333333333,
0.6666666666666666
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[
47,
47,
46,
46,
46,
46
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| 2
| 3
|
[
1,
1,
1
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[
"unrelaxed_29"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1080100698667451641745964
|
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| 2025-04-16T16:09:32
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.610479
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[
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0
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[
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0
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0
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0
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[
0.0158972138208942,
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0
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[
0,
0,
-1.61585527153341
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] | true
| null | null | null | null | null | 0.227005
| 0.113502
| null |
CO_1208629029658033840042602
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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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[
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_646"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_5136726044396788936514089
|
5136726044396788936514089374125127794825908349619805215890341731104234246774389145142817966568411419438742957933772782782085056044911338619583008239842240
| 2025-04-16T17:55:48
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -13.574495
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[
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0,
0,
0
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[
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0.001397
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[
0,
0,
0
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[
0.00457,
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[
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[
-0.0006758024420024174,
0.00023706382192640005,
0.010611164273889064
]
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| null | null | null | null | null | 0.006509
| 0.003255
| null |
CO_7439027591291102837068499
|
743902759129110283706849914200139383842834993989561816220684155748309708413131298154660001119258260092241363253302039304520515284278994689468558898758828
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[
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[
0.00364384,
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4.05707099
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[
-0.0085103,
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0.02463119
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[
true,
true,
true
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Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
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[
0.75,
0.25
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[
47,
47,
47,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_6"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1030978525083094086223256
|
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| 2025-04-16T17:07:20
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.111925
|
[
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0.119979,
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[
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0.050638,
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[
0,
0,
0
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[
0.004857,
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[
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[
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0.024844409086486503,
-1.9302873846086328
]
] | true
| null | null | null | null | null | 0.375748
| 0.198906
| null |
CO_4180602789369618597138824
|
4180602789369618597138824481815240817726328557656554345436350096380262633820084083155981094362063608503175380302894332663117749446676118424521702065912561
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|
[
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0
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[
2.02475,
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8.099
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[
4.0495,
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[
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[
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[
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4.0495,
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0
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[
6.07425,
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2.02475
]
] |
[
true,
true,
true
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Ag5Pd5
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
46,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_184"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5159153425642969681059315
|
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| 2025-04-16T21:09:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.592813
|
[
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0.133744,
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0
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[
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0
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0
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[
0.023515,
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0
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[
0.308348,
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[
[
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0
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[
0.0941017952729945,
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0
],
[
0,
0,
-1.5277049925126136
]
] | true
| null | null | null | null | null | 0.43607
| 0.194243
| null |
CO_2296000935262289198552181
|
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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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[
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[
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0
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[
4.076875,
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[
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[
6.1153125,
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0
],
[
8.15375,
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2.0384375
]
] |
[
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_415"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5165410329154133076987788
|
5165410329154133076987788840729089439254081269120398411378901909143735331090619716931259835439029835425315767338576123026281968486923315209703530630737490
| 2025-04-16T16:50:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.161949
|
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0.166927,
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[
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0.0646060326273541,
-1.509205476849948
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] | true
| null | null | null | null | null | 0.287565
| 0.152406
| null |
CO_9172206722541917052410041
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0
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[
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0
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[
2.02475,
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[
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[
0,
0,
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
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_504"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5164632727228604940199173
|
5164632727228604940199173787730842470413054598188768405276312607434636558136553676740886538287156578701192890356759097940469102352888177511786743275120107
| 2025-04-16T21:38:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.265186
|
[
[
0.000097,
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0.000097
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0.000097,
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[
0,
0,
0
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[
0.196939,
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0.196939
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[
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0.12938142891196622,
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0.12938142891196622
],
[
-0.12938142891196622,
0.12938142891196622,
-1.4606247832501587
]
] | true
| null | null | null | null | null | 0.341108
| 0.184751
| null |
CO_7578638062231403932336606
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7578638062231403932336606838745171725843591938187100722109161852865678864709609130540259054433318219360506233251395590305546243711418842398606551523843440
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|
[
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0
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[
0,
2.048214285715,
2.048214285715
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[
10.241071428575,
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10.241071428575
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[
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[
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[
8.1928571,
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8.1928571
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[
10.24107145,
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10.24107145
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] |
[
true,
true,
true
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Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
"Pd"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
46,
46,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_242"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5152581077200949184687856
|
5152581077200949184687856423974566170382130476569113583081251763089237379177472109799301551817286695734186599741519644961281522152106176906737315486011691
| 2025-04-16T17:44:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.441759
|
[
[
0.227424,
0,
0
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[
0,
0,
0
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[
-0.227424,
0,
0
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0
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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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[
[
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0,
0
],
[
0,
-1.3678490813988358,
0
],
[
0,
0,
-1.3678490813988358
]
] | true
| null | null | null | null | null | 0.227424
| 0.113712
| null |
CO_3483840330857764515468619
|
3483840330857764515468619540879880112471618582933293017080189853280829629175467397119843029924550604789058499384347361849022852926314839058640237026301936
|
2702543586224633368370018969637335718512534438771285736192060171261117250016141220694695508893444487629528044228652809807654613473007621050921786875434662
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[
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0,
0,
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[
0,
4.022125,
0
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[
8.04425,
0,
0
]
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[
[
0,
0,
0
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[
2.0110625,
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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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[
6.0331875,
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0
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[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_615"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5188953784548378601929455
|
5188953784548378601929455410805383719786007839725257336210587660834630686741744376497862019823116656796262486795583510602982149699441310661063025892018815
| 2025-04-16T19:57:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.480611
|
[
[
-0.139012,
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[
0.105365,
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[
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[
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0,
0
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[
0,
0,
0
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[
-0.080942,
0.006463,
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[
0.080942,
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0.087534
]
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[
[
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[
0.05486218146740333,
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],
[
0.05521388294459428,
-0.08685564448143196,
-1.1703390550648523
]
] | true
| null | null | null | null | null | 0.184515
| 0.106518
| null |
CO_3932880369192911514002801
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3932880369192911514002801633425748053264661369712198029063192631383331652076827657055827583918262627801582392129088720244595886522825592734387246165273676
|
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|
[
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[
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4.022125
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[
4.022125,
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0
]
] |
[
[
0,
0,
0
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[
2.0110625,
0,
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[
2.0110625,
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[
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0
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[
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[
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[
4.022125,
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2.0110625
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[
4.022125,
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4.022125
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_378"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5169922503765287086577131
|
5169922503765287086577131936162829805450872179843901843091872014395246777291409693941088926725506881775385120873512802375764644453921569466889269554106869
| 2025-04-16T18:27:12
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.463221
|
[
[
-0.002742,
0.001655,
0.000001
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[
0.003421,
-0.003568,
0
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[
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0
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[
0.002774,
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[
0.001244,
-0.000508,
0
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[
-0.001248,
0.000513,
0
]
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[
[
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0
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[
-0.003683065802379294,
-0.020978141493486764,
0
],
[
0,
0,
0.09545544452782018
]
] | true
| null | null | null | null | null | 0.004983
| 0.003178
| null |
CO_6661063950660255011475779
|
6661063950660255011475779685710441637217146567098874280413660195736798105585246412218401456505520740973755417262585438960238701487681468062247575370274407
|
4025859925951758070358994827308222933089923717589803358628511662258586480490149267728512244604002415048166330175974823548961360881663017665998502323197295
|
[
[
2.0016108826546786,
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8.94108e-11
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[
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6.034280900001094,
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[
6.3987508e-9,
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3.9882098076320727
]
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[
[
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[
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[
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[
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1.99410495
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[
-4.00227698,
4.0019294,
-5e-8
],
[
-4.04933944,
6.05018997,
1.99410494
]
] |
[
true,
true,
true
] |
Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
47,
47,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_27"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5169638006092611120169888
|
5169638006092611120169888506931358655767423832840416746153765398646599434168672104112605629916450870312727748630356853508344937653748402047229618435246925
| 2025-04-16T16:10:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.463315
|
[
[
0,
-0.125492,
0.125492
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[
0,
0.125492,
-0.125492
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[
0,
0.136803,
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[
0,
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0.136803
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[
0,
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0.080079
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[
0,
0.080079,
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[
0,
0.069131,
-0.069131
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[
0,
-0.069131,
0.069131
]
] |
[
[
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[
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0.21442085290066834
],
[
-0.21146500827275014,
0.21442085290066834,
-8.755515571049637
]
] | true
| null | null | null | null | null | 0.193469
| 0.145489
| null |
CO_1938935706120674882414823
|
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|
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|
[
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[
4.10425,
2.052125,
2.052125
],
[
0,
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4.10425
]
] |
[
[
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[
2.052125,
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[
0,
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[
2.052125,
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4.10425
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[
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[
2.052125,
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0
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[
4.10425,
-2.052125,
2.052125
],
[
2.052125,
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2.052125
]
] |
[
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_604"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5170030550323107776369562
|
5170030550323107776369562744694474478311261743899608353901149808233327515556112287894285056193387313069887672319798141081216451871568708371236652749841735
| 2025-04-16T16:02:31
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.191014
|
[
[
0,
0,
0.315815
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[
0,
0,
0
],
[
0,
0,
-0.315815
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[
0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0.066401
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[
0,
0,
0.442523
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] |
[
[
2.3887580575681366,
0,
0
],
[
0,
2.3887580575681366,
0
],
[
0,
0,
2.678707903108004
]
] | true
| null | null | null | null | null | 0.442523
| 0.206185
| null |
CO_7230760835428137443292207
|
723076083542813744329220773495343785730076753291225968637317361580090845953063686302511984839247760740365630597433271760881245060787244440381159808652093
|
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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,
0,
12.066375
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[
2.0110625,
0,
14.0774375
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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_367"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1082446574460492829525532
|
10824465744604928295255324057788807796860713956313086881142276929617520534740699696690763372870476116236936900570182496598729395284186290848225519861200626
| 2025-04-16T19:01:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.640949
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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
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[
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[
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0
],
[
0,
0,
-1.3046300561279736
]
] | true
| null | null | null | null | null | 0.329333
| 0.176176
| null |
CO_3485644208562649833764383
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2.001285714285
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[
2.001285714285,
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0
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[
[
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[
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[
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[
4.00257143,
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-2e-8
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[
true,
true,
true
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Ag2Pd5
|
Ag2Pd5
|
A5B2
|
[
"Ag",
"Pd"
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[
0.2857142857142857,
0.7142857142857143
] |
[
46,
46,
46,
46,
46,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_121"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1082474772072420510328489
|
10824747720724205103284891947430916405688919999619812787586631439977009538108541807279199836515535438786603005314075749407408637239716787693019680450453982
| 2025-04-16T20:03:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.323098
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[
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0.016264,
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0.016264
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[
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[
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[
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[
0.055467,
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0.055467
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[
[
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[
0.15221083116599493,
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0.15221083116599493
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[
0.3350228571897995,
0.15221083116599493,
-5.024511310580957
]
] | true
| null | null | null | null | null | 0.211349
| 0.168597
| null |
CO_1032837241910067499557429
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|
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|
[
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[
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[
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4.086
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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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[
4.086,
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2.043
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] |
[
true,
true,
true
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Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
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[
46,
46,
46,
46,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_720"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1083115785744246528888531
|
10831157857442465288885314578814561360677110820950572743024591901634030787790462172187806775007428949968389999246204440772452679868864639547986952233770557
| 2025-04-16T16:00:45
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.026737
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[
[
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[
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[
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[
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0.000015
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[
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0.004507,
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[
[
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[
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],
[
-0.0003818908434431667,
-0.00047489974241077666,
0.04718076584848336
]
] | true
| null | null | null | null | null | 0.009197
| 0.00418
| null |
CO_1922321213083969890024049
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1922321213083969890024049006983951283336347555501966156210850388787574187501788969499982829477134721174503171662703216107733075807036745703754361881262350
|
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|
[
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[
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[
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[
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[
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[
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4.03126783,
-0.00095533
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[
-4.07428387,
6.08642063,
2.02173523
]
] |
[
true,
true,
true
] |
Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_44"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5168454105107083503100262
|
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| 2025-04-16T21:43:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.084336
|
[
[
0.189211,
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0.213138
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[
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0.088409,
0.047615
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[
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0
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[
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[
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0.184565
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[
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[
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0.114453
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[
0.06287,
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-0.114453
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[
[
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[
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-0.3978358048193355
],
[
0.3978358048193355,
-0.3978358048193355,
-0.8815125323003106
]
] | true
| null | null | null | null | null | 0.342096
| 0.180002
| null |
CO_2689343898935774672831831
|
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|
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|
[
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0
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[
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[
-3.98866666667,
1.994333333335,
5.983000000005
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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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[
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[
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0
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[
-3.98866665,
3.98866667,
3.98866669
]
] |
[
true,
true,
true
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Ag2Pd7
|
Ag2Pd7
|
A7B2
|
[
"Ag",
"Pd"
] |
[
0.2222222222222222,
0.7777777777777778
] |
[
46,
46,
46,
46,
46,
46,
46,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_702"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5191256213032542290097025
|
5191256213032542290097025012266048707715036826630183731045967684908387033951828466939178002708811785857816808718262758285784254271017227269421275728991019
| 2025-04-16T19:49:49
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.644341
|
[
[
-0.000155,
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-0.000085
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[
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0.000245,
0.00009
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[
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[
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[
-0.000319,
0.000513,
0.00048
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[
0.000024,
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-0.000003
]
] |
[
[
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[
-0.0014884980664852992,
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],
[
-0.0005177384579079302,
-0.00022996635387658064,
0.0007056071459109292
]
] | true
| null | null | null | null | null | 0.000879
| 0.000393
| null |
CO_1574525967984234133763804
|
1574525967984234133763804623034018947479991685423889969417899042767192657144951691494906267355911583107330693088861221923614834316804347309396724074459318
|
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|
[
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2.035672577176477,
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[
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-0.0021896529201121
],
[
0.0036685495177594,
2.0318120219081814,
6.085320888188062
]
] |
[
[
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[
0.01429985,
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0.00773506
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[
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[
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[
2.02308052,
2.04837764,
0.02808974
],
[
0.00520086,
4.06584114,
4.05610834
]
] |
[
true,
true,
true
] |
Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
47,
47,
47,
47,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_58"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5216873881940879378685068
|
5216873881940879378685068263994064528292892052887509367184895501128016791069249449530026849190376023293401879702457236005810147359359938069815284586139185
| 2025-04-16T15:45:10
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.502838
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.044160099176656024,
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[
-0.013077618903071395,
0.04039832613304844,
0.00003242907796213422
],
[
0.0004765492554191675,
0.00003242907796213422,
0.03503447754279934
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4211874312798358619744351
|
4211874312798358619744351563320012469094551919526446554343819689781088142640902181383711754762386932649600821528656781746764185633957210166048796689148449
|
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|
[
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[
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1.9804777001070526,
4.045980052078465
],
[
1.9800864707880506,
-1.979877011495756,
4.0456841213668495
]
] |
[
[
0,
0,
0
],
[
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2.02306683
],
[
1.97866257,
-0.00127345,
2.02291887
],
[
-3e-7,
0.00030034,
4.04583209
]
] |
[
true,
true,
true
] |
AgPd3
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
] |
[
47,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_5"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5220603175561836271943460
|
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| 2025-04-16T17:41:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -30.582658
|
[
[
0.133414,
0,
0.133414
],
[
0.017097,
0,
0.017097
],
[
-0.017097,
0,
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[
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0,
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| null | null | null | null | null | 0.3405
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CO_6760312498278507055143451
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[
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true,
true
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Ag5Pd4
|
Ag5Pd4
|
A5B4
|
[
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[
0.5555555555555556,
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[
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46,
46,
46,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_705"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1084540653199076763988935
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| 2025-04-16T18:18:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.802494
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0
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0,
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| null | null | null | null | null | 0.192138
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CO_8278369896010983231804905
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[
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5.992125,
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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_306"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1083759558036724852128919
|
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| 2025-04-16T20:56:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.581657
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[
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[
0,
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0
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[
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[
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0.011175433226655112,
-1.3938782306822297
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| null | null | null | null | null | 0.217723
| 0.084983
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CO_4105891141204358403328850
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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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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_63"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5197136388961179060929781
|
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| 2025-04-16T17:21:07
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.620895
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[
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0
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0
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[
0,
0,
0
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[
0.088123,
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0
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[
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[
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-1.2110625045415933,
0
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[
0,
0,
-1.1173819507543288
]
] | true
| null | null | null | null | null | 0.136147
| 0.091354
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CO_3403459300288895597932057
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|
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[
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[
4.076875,
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[
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0
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[
6.1153125,
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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_440"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_5203394290626100999279916
|
5203394290626100999279916172435975072726113141347051533701192921683136571778466936190697328233653450612806766952975063576884000420942261895258262989227853
| 2025-04-16T16:07:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.677395
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[
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0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
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[
0,
0,
0
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[
0,
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0.086307
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[
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],
[
-0.1279745167510038,
-0.16972648409160915,
-1.5582060903719093
]
] | true
| null | null | null | null | null | 0.150302
| 0.06809
| null |
CO_2479405502590776831724184
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2479405502590776831724184040599587185576892837703972137477304537259802629923661499558534125043560020683196534990433810450496221452380674509921876769204113
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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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[
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[
-2.0384375,
2.0384375,
0
],
[
0,
2.0384375,
2.0384375
]
] |
[
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_669"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5208614000036262993421862
|
5208614000036262993421862101747291030261937806481705906491125876925819473555860772490369968399463842145121981662896027439193453273903229937432139429419899
| 2025-04-16T22:03:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -10.658805
|
[
[
0,
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0
],
[
0,
0.234475,
0
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[
0,
0,
0
]
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[
[
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0,
0
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[
0,
-8.04958396072719,
0
],
[
0,
0,
-7.979406201423116
]
] | true
| null | null | null | null | null | 0.234475
| 0.156317
| null |
CO_7472621513183010608003385
|
7472621513183010608003385595804001598912733729219914336634560592459672264391481877874265367351965725692468679811274884165913473323226601805200244686533197
|
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|
[
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0
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[
0,
0,
3.701289
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[
5.5519335000000005,
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5.5519335000000005
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[
[
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[
1.85064448,
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1.85064448
],
[
3.70128902,
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3.70128902
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] |
[
true,
true,
true
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AgPd2
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
46,
46,
47
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_690"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1033222753068476868200231
|
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| 2025-04-16T17:29:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.121437
|
[
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0.064627,
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[
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[
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[
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0.089951,
-0.00654
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[
0.105714,
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0.197393
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[
[
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[
0.03070067264218593,
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-0.0720847416828083
],
[
0.0720847416828083,
-0.0720847416828083,
-1.6494026731623903
]
] | true
| null | null | null | null | null | 0.247618
| 0.15791
| null |
CO_6636134073184272446560149
|
6636134073184272446560149022646273152439016033742037258850153648554141820995322866870542810700945045575768284739654033473541972604290314019034308004999966
|
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|
[
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0
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[
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4.0495
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[
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] |
[
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[
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[
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[
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[
4.0495,
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2.02475
],
[
4.0495,
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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_585"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1084907568585427437427147
|
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| 2025-04-16T16:57:33
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -7.032947
|
[
[
0,
0,
0
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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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[
0,
0,
-4.58468297255437
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] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1111136610556489086945284
|
11111366105564890869452843894151768396689053561714763497830707147748239437431059527878536116819797004175398093378830116351153121027200843276890390603017831
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[
[
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0
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[
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[
true,
true,
true
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AgPd
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
47
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_643"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1085271485001755823479322
|
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| 2025-04-16T16:56:48
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.324125
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0
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0
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0.210281,
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0
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[
0,
0,
-1.7822712104883651
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| null | null | null | null | null | 0.358038
| 0.232047
| null |
CO_9545887560347416233718453
|
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[
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0
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[
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4.03733335
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[
true,
true,
true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
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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_718"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1085200390488502083276367
|
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| 2025-04-16T21:52:07
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.877572
|
[
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0.271783,
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0.271783
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0,
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0.207652,
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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,
0,
-1.7142380087245217
]
] | true
| null | null | null | null | null | 0.384359
| 0.263116
| null |
CO_7482434306919451042717963
|
7482434306919451042717963026151197397396704509226369003786187739396857020444876337492650625639803051584054637732953610112992060126713244841742310840509841
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[
0,
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[
6.092500000005,
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0
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[
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[
0,
4.06166669,
4.06166669
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[
4.06166669,
2.03083333,
2.03083331
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] |
[
true,
true,
true
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Ag5Pd4
|
Ag5Pd4
|
A5B4
|
[
"Ag",
"Pd"
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[
0.5555555555555556,
0.4444444444444444
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[
46,
46,
46,
46,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_48"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1085293490145810605363763
|
10852934901458106053637637670811351397525198869185150791026165777407011144801477221903853682178867936013567200814731006974846457140941642111149544711916187
| 2025-04-16T15:23:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.924724
|
[
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0,
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0
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[
0,
0.26236,
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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[
0,
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0
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[
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0,
0
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[
0,
-23.295757128628807,
0
],
[
0,
0,
-23.00725286021908
]
] | true
| null | null | null | null | null | 0.334258
| 0.210872
| null |
CO_1049582969357293237838762
|
10495829693572932378387621959616936173712316700036207160698501446634965371385988807106914190533207004183900994222088047810278187111033500188656551380225520
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0,
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[
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17.93763
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[
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[
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[
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[
14.350104,
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14.350104
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[
16.143867,
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16.143867
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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
] |
[
"bcc_197"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1085704915196867298919099
|
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| 2025-04-16T16:46:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -39.921645
|
[
[
0,
0,
0.333892
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[
0,
0,
0.019577
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[
0,
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[
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[
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[
0,
0,
0.374955
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[
0,
0,
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[
0,
0,
0.386283
]
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[
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0,
0
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[
0,
-1.9805564617417941,
0
],
[
0,
0,
-1.6717675113707857
]
] | true
| null | null | null | null | null | 0.398495
| 0.235203
| null |
CO_1177390705686981017607351
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|
3208315605344857088704161863695804973228902829338336712384620576635359176383178173268211920588867581642101203473446512304434281049302856998527832811082054
|
[
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0
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[
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[
2.02475,
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0
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[
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[
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[
0,
0,
12.1485
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[
0,
0,
16.198
],
[
2.02475,
0,
18.22275
]
] |
[
true,
true,
true
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Ag5Pd5
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
46,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_144"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5236811051275577762724801
|
5236811051275577762724801886921925447435974565466253709167750129382270496187982997063515701772231172525018307342751018517991131555108178829400179636016395
| 2025-04-16T21:56:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.32289
|
[
[
0,
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0
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[
-0.210014,
0.210014,
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[
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[
0.023601,
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0.023601
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[
0.210014,
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]
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[
[
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[
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0.010068910340547722
],
[
-0.010068910340547722,
0.010068910340547722,
13.3042433717136
]
] | true
| null | null | null | null | null | 0.363755
| 0.093312
| null |
CO_2687085607134186532756851
|
2687085607134186532756851196396044235888518363088266733806539335272791263978998096867823406173200229588017473940594997388010902788947575191714710289987942
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|
[
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[
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0,
1.982166666665
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[
11.89299999999,
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11.89299999999
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[
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[
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[
7.92866667,
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11.893
],
[
9.91083333,
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11.893
]
] |
[
true,
true,
true
] |
Ag8Pd
|
Ag8Pd
|
A8B
|
[
"Ag",
"Pd"
] |
[
0.8888888888888888,
0.1111111111111111
] |
[
46,
47,
47,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_14"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1033625599066532374532208
|
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| 2025-04-16T18:54:05
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.357186
|
[
[
0,
0,
0.32353
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[
0,
0,
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[
0,
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[
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[
0,
0,
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[
0,
0,
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[
0,
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0.438159
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[
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0,
0
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[
0,
2.5698583265263957,
0
],
[
0,
0,
2.4930119598819704
]
] | true
| null | null | null | null | null | 0.438159
| 0.218058
| null |
CO_8417690401047585514104062
|
8417690401047585514104062441704837036340216766568529627239031663243499812665552982725593792567159285679597561142760199177023063446548005668215090167554886
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[
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0
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[
0,
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[
2.0110625,
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0
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[
[
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0
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[
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[
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[
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[
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[
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10.0553125
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0,
14.0774375
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
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[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_411"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1087233124468203988849873
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| 2025-04-16T20:52:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
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0
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0,
0,
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] | true
| null | null | null | null | null | 0.39151
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CO_9586487259278142847454900
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true
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Ag3Pd4
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Ag3Pd4
|
A4B3
|
[
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[
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[
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46,
46,
46,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_151"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5238351593046731021400556
|
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| 2025-04-16T16:56:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.45274
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0
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0.0009240379837108176
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| null | null | null | null | null | 0.001447
| 0.000724
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CO_3324872579739183214037633
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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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[
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46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_3"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_5239440188813517367872101
|
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| 2025-04-16T17:39:34
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.279558
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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
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0
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[
0,
0,
-1.0474086766732162
]
] | true
| null | null | null | null | null | 0.265031
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CO_5250618216785832026034118
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[
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[
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[
true,
true,
true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
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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_745"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5257481396237150091475065
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| 2025-04-16T21:09:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.347977
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[
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0.11661,
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0.11661
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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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[
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[
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[
0,
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0
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[
-0.013844544853785366,
0,
-17.763105627459943
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| null | null | null | null | null | 0.331954
| 0.147361
| null |
CO_6000254376112031666014141
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[
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[
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[
12.726987,
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12.726987
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[
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[
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[
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9.09070495
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[
10.90884604,
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10.90884604
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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
] |
[
"bcc_116"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5261058406569617193113339
|
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| 2025-04-16T21:13:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.448943
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[
[
0.151197,
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0.139311
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[
0.132947,
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[
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[
0.001444,
0.064873,
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[
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[
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[
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-0.01689017086510575,
-8.602584053592638
]
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| null | null | null | null | null | 0.294505
| 0.198297
| null |
CO_9318873658553354269279331
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9318873658553354269279331558666263501062842872069357556603836433232269139950051801106613784478691733210092091468361162956956955200532851371443149325672802
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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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[
2.052125,
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2.052125
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[
4.10425,
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4.10425
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[
true,
true,
true
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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/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5258184855559792044330921
|
5258184855559792044330921124031424623645999390569603693425949281354375292928365410973228256955469975297959279517801979366831475849866128269094825497848098
| 2025-04-16T18:24:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.324125
|
[
[
0.132441,
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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
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[
0.210281,
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0
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[
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[
0.06137285845422816,
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0
],
[
0,
0,
-1.7822712104883651
]
] | true
| null | null | null | null | null | 0.358038
| 0.232047
| null |
CO_9545887560347416233718453
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9545887560347416233718453385882834292217440346522128511209117673752342941823018550081244875420975248897521455459813489140288877035723165275327871018085263
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[
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[
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[
6.0559999999950005,
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0
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[
[
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[
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[
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[
4.03733335,
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] |
[
true,
true,
true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
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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_718"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1088080840051034534318910
|
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| 2025-04-16T18:24:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.587543
|
[
[
0.165517,
0,
0
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[
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0,
0
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[
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0
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[
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0,
0
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[
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0,
0
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[
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0,
0
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[
0,
3.1609366423786867,
0
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[
0,
0,
3.126678336444002
]
] | true
| null | null | null | null | null | 0.165517
| 0.112095
| null |
CO_1069254683469430433407400
|
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|
12902717231923884724122188725444763679423181600020963049914398751798922800627782239506327206756309789674273668094537977315615168714428134709201576251732184
|
[
[
0,
0,
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[
0,
4.013,
0
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[
6.0195,
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0
]
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[
[
0,
0,
0
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[
2.0065,
0,
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[
4.013,
0,
0
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[
0,
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],
[
2.0065,
2.0065,
0
],
[
4.013,
2.0065,
-2.0065
]
] |
[
true,
true,
true
] |
Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
46,
46,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_58"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1088265051058550826105583
|
10882650510585508261055834609386946551452891888170358974458339505793090436409134769913916307633726454507618807585381388805736145622627402728771698697047047
| 2025-04-16T20:51:24
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.440188
|
[
[
0.181774,
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0
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[
0,
0,
0
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[
-0.181774,
0.012717,
0
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0
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0
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[
0.100669,
0.100669,
0
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[
0,
0,
0
],
[
-0.100669,
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0
]
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[
[
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0.08182866886403056,
0
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[
0.08182866886403056,
-1.4775198362562878,
0
],
[
0,
0,
-0.4089232263055599
]
] | true
| null | null | null | null | null | 0.182218
| 0.126701
| null |
CO_4351039634672158736078489
|
435103963467215873607848908616641148886324794160179026900299470797380564516398113976947997702494647572399047482543008108453790963888721480673278506193251
|
12441367730265505455693601911887037886828962679952016439207571925789331200289302068246495490726203553302005543542676024193430829390424358726334977300023879
|
[
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0,
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[
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4.022125,
0
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[
6.0331875,
2.0110625,
0
]
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[
[
0,
0,
0
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[
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4.022125,
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[
0,
4.022125,
0
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[
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0
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[
2.0110625,
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0
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[
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[
0,
2.0110625,
-2.0110625
],
[
4.022125,
2.0110625,
-2.0110625
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_519"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1088759124606651542499368
|
10887591246066515424993689362562667601874474847206151530552450172062142939066944617587639168116660760055637664414934632569313455465832100343875491967821024
| 2025-04-16T18:01:58
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.58249
|
[
[
0.027283,
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-0.034465
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[
-0.027283,
0.027283,
0.034465
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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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[
0.104178,
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0.186913
],
[
-0.104178,
0.104178,
-0.186913
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[
0,
0,
0
]
] |
[
[
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0.03920844696391977,
0.011552843799391978
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[
0.03920844696391977,
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-0.011551997932954769
],
[
0.011552843799391978,
-0.011551997932954769,
-1.7489532012945834
]
] | true
| null | null | null | null | null | 0.237997
| 0.072433
| null |
CO_1011817394041845518508053
|
10118173940418455185080530228923750061816769033953446942687557846696570690912913688701883798482264098221863417905120863684699154750321148976347235052424633
|
7374985317416766544223069753966468345431030311542627248649073600864264244621147553912632663630281593792779687812040857684108628193957841928835638453142540
|
[
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2.0384375,
2.0384375,
0
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[
-2.0384375,
2.0384375,
4.076875
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[
6.1153125,
-6.1153125,
4.076875
]
] |
[
[
0,
0,
0
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[
2.0384375,
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4.076875
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[
0,
0,
4.076875
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[
2.0384375,
0,
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[
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6.1153125
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[
0,
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[
4.076875,
-2.0384375,
2.0384375
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[
4.076875,
-4.076875,
4.076875
]
] |
[
true,
true,
true
] |
Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_597"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1089060291958832024021976
|
10890602919588320240219761101242928734810568273471114522948777219465054459654685059528901094942380253131090830438743397078845185197017830327999263974597212
| 2025-04-16T17:54:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.288638
|
[
[
0.237639,
0.009062,
0
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[
-0.134735,
-0.081636,
0
],
[
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0
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[
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0.289153,
0
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[
0.104008,
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0
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[
0.10637,
0.091388,
0
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[
0.006243,
0.165402,
0
],
[
-0.183138,
-0.14629,
0
],
[
0.049524,
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0
]
] |
[
[
-1.4489985121467277,
-0.015420845623528056,
0
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[
-0.015420845623528056,
-1.208277688728272,
0
],
[
0,
0,
-1.3386756051910138
]
] | true
| null | null | null | null | null | 0.297119
| 0.184954
| null |
CO_3069664870090286226979848
|
306966487009028622697984878993362865613543663883451207584332449429317997238116885417956684403674587252457429998097429727927513815534916896416557366760404
|
3831117505734297695931792014721097143673694029089948714684123508719611831182316690613217437628176611516699034877758263175674655614933635167240739722840343
|
[
[
0,
0,
4.03733333333
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[
0,
-6.0559999999950005,
2.018666666665
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[
6.0559999999950005,
2.018666666665,
0
]
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[
[
0,
0,
0
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[
2.01866665,
0,
2.01866665
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[
4.03733335,
2e-8,
4.03733333
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[
2.01866665,
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4.03733333
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[
0,
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4.03733335
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[
0,
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2.01866665
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[
4.03733335,
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2.01866667
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[
2.01866665,
-4.03733335,
2.01866667
],
[
4.03733335,
-4.03733333,
4.03733335
]
] |
[
true,
true,
true
] |
Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_731"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5282507883520796075114685
|
5282507883520796075114685516738081652908004093240799399068040646764883405338878068571756849678762648113726880956980805238666611758927719400670809041237928
| 2025-04-16T16:28:54
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.292757
|
[
[
0.10791,
-0.10791,
0.271587
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[
0.018311,
-0.018311,
-0.163899
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[
-0.018311,
0.018311,
0.163899
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[
-0.10791,
0.10791,
-0.271587
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[
0,
0,
0
]
] |
[
[
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-0.0601160080357441
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[
-0.1970961215659672,
-6.58821263044471,
0.0601160080357441
],
[
-0.0601160080357441,
0.0601160080357441,
-6.161468084132745
]
] | true
| null | null | null | null | null | 0.311526
| 0.190983
| null |
CO_1008596757416113948260350
|
10085967574161139482603507700380920366658169782981449222495857646901787477190521347959812253905323155090800935351739528302153023192480049426002770770275317
|
11941338890365831834988791553357799410388710639575861437170588505942410734880603015666127072268220638884254306627838052748701372107334498196008933360985856
|
[
[
2.0576,
2.0576,
0
],
[
-4.1152,
2.0576,
2.0576
],
[
0,
-2.0576,
6.1728
]
] |
[
[
0,
0,
0
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[
-2.0576,
2.0576,
4.1152
],
[
-2.0576,
0,
6.1728
],
[
0,
2.0576,
2.0576
],
[
0,
0,
4.1152
]
] |
[
true,
true,
true
] |
AgPd4
|
AgPd4
|
A4B
|
[
"Ag",
"Pd"
] |
[
0.2,
0.8
] |
[
46,
46,
46,
46,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_350"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1035217826794869443768084
|
10352178267948694437680842332928092033556926237502708466517566940239379105493724826469544373512884256571502126005259255895776416492118732026925316662897446
| 2025-04-16T17:54:28
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.202971
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.541500203749908,
0,
0
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[
0,
-1.376387516628356,
0.05415225298887785
],
[
0,
0.05415225298887785,
-1.376387516628356
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2488761214235905226892648
|
2488761214235905226892648697682746149088877691325409221091050677833255452311918227300516354774269917029542178413920409836931343634165882527841684756338733
|
9107133197262744921494574138579181056467573657127148961078170094929846372740225155380481574382290824909022147872267420084347567960365558552052325756624238
|
[
[
4.0495,
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-2.02475
],
[
4.0495,
2.02475,
2.02475
],
[
0,
-4.0495,
4.0495
]
] |
[
[
0,
0,
0
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[
2.02475,
0,
2.02475
],
[
0,
-2.02475,
2.02475
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[
2.02475,
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2.02475
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[
2.02475,
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4.0495
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[
4.0495,
0,
0
],
[
2.02475,
-2.02475,
0
],
[
4.0495,
-2.02475,
2.02475
]
] |
[
true,
true,
true
] |
Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_628"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1035202185218627374706527
|
10352021852186273747065271639529333360462545659358524261085702079321784998845362446021678536334268166708941295027530504629760237961161978305009464462471491
| 2025-04-16T21:30:02
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.322117
|
[
[
0,
0,
0.142506
],
[
-0.142506,
0,
0
],
[
0,
0,
0
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[
0,
0,
-0.142506
],
[
0.142506,
0,
0
],
[
0.247556,
0,
-0.247556
],
[
-0.247556,
0,
-0.247556
],
[
0.247556,
0,
0.247556
],
[
-0.247556,
0,
0.247556
]
] |
[
[
-1.4449598512708546,
0,
0
],
[
0,
-1.9540141090115035,
0
],
[
0,
0,
-1.4449598512708546
]
] | true
| null | null | null | null | null | 0.350097
| 0.218935
| null |
CO_8536259516541847862811514
|
8536259516541847862811514297149379117734923149438099158869699766451446389955541676528111490527493041649874337389787993062966367164950988660239259701480751
|
11224216860217260207680923894114643612984179939382463300035433687167324573709479468673994439036896518610195529095947072311348135712891449972649141984739864
|
[
[
0,
4.03733333333,
0
],
[
0,
2.018666666665,
6.0559999999950005
],
[
6.0559999999950005,
-2.018666666665,
0
]
] |
[
[
0,
0,
0
],
[
2.01866665,
0,
2.01866665
],
[
0,
2.01866665,
2.01866665
],
[
0,
4.03733335,
4.03733335
],
[
4.03733335,
2.01866667,
2.01866665
],
[
4.03733335,
0,
4.03733335
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[
2.01866665,
2.01866667,
4.03733335
],
[
4.03733335,
-2e-8,
0
],
[
2.01866665,
2.01866669,
0
]
] |
[
true,
true,
true
] |
Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
"Ag",
"Pd"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_47"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5275772859287968012194028
|
5275772859287968012194028201363879116283514332201498120746443711334657103261728534388576580142710992885604696196548260719839071454051835545301990002053143
| 2025-04-16T16:32:54
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.512272
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
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[
0,
0,
0
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[
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0,
0
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[
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0,
0
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[
0,
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0
],
[
0,
0,
-0.6052303198734471
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4273996130688537866159233
|
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|
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[
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0
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[
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[
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0
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[
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
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[
0.375,
0.625
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_691"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1036092082616795756672267
|
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| 2025-04-16T16:00:45
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.639663
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[
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0,
0,
0
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[
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[
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-0.1431461052204111,
7.39673746405212
]
] | true
| null | null | null | null | null | 0.226356
| 0.117855
| null |
CO_4398388140939233035046316
|
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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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[
3.9765,
1.98825,
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[
true,
true,
true
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Ag5Pd
|
Ag5Pd
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
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[
46,
47,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_90"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1036184082197630841040875
|
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| 2025-04-16T17:32:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.126453
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[
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[
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[
0.000061,
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0.000015
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[
0.000048,
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0.000162
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[
[
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[
0.00032461021546675476,
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],
[
0.00007179469793877184,
-0.0002638608556724093,
0.00037185971752902344
]
] | true
| null | null | null | null | null | 0.000229
| 0.000138
| null |
CO_5652667483072045849171962
|
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|
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|
[
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[
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4.0322869159562424,
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[
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[
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[
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4.03179498,
-0.00230817
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[
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4.04448983,
2.04251991
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] |
[
true,
true,
true
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Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1091058956343628174878737
|
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| 2025-04-16T17:07:30
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -14.028962
|
[
[
0,
-0.087978,
0.087978
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[
0,
0.087978,
-0.087978
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[
0,
0.092066,
-0.092066
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[
0,
-0.092066,
0.092066
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[
[
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0,
0
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[
0,
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-0.05050885236096497
],
[
0,
-0.05050885236096497,
-9.229631089051711
]
] | true
| null | null | null | null | null | 0.130201
| 0.12731
| null |
CO_1138432075624594707455329
|
11384320756245947074553296339768653238004519417577093144434953233677436407527405265921536756668888930141235598692757384312517137825843289991008728949762426
|
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|
[
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0
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[
1.793763,
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5.381289
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[
7.175052,
-7.175052,
7.175052
]
] |
[
[
0,
0,
0
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[
1.793763,
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1.793763
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[
3.587526,
-3.587526,
3.587526
],
[
5.381289,
-5.381289,
5.381289
]
] |
[
true,
true,
true
] |
Ag2Pd2
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_219"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1091097132455812938298994
|
1091097132455812938298994199938732897577426984692464065587199501476232979504672820029982165313038096396042071506157826841379356738172126683819272180379691
| 2025-04-16T16:33:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.869931
|
[
[
0,
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0.066085
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[
0,
0.066085,
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[
0,
0.092216,
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[
0,
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0.092216
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[
0,
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0.083801
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[
0,
0.083801,
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[
0,
0.090155,
-0.090155
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[
0,
-0.090155,
0.090155
]
] |
[
[
6.725580440017181,
0.030962676190880726,
0.030962676190880726
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[
0.030962676190880726,
6.819931892515266,
-0.1338694688860444
],
[
0.030962676190880726,
-0.1338694688860444,
6.819931892515266
]
] | true
| null | null | null | null | null | 0.130413
| 0.117471
| null |
CO_1897586941676608071025475
|
1897586941676608071025475369400690086288806260703722694705141828065669432891302838997164956641428828126780525581336241198395484926813314569855911545891019
|
4184634719222206976602789287642361386276251198086180361840754978885997806747553270084634386145319363492390244451794527000379956271924515285665359368041559
|
[
[
3.99475,
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-1.997375
],
[
3.99475,
1.997375,
1.997375
],
[
0,
-3.99475,
3.99475
]
] |
[
[
0,
0,
0
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[
1.997375,
0,
1.997375
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[
0,
-1.997375,
1.997375
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[
1.997375,
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3.99475
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[
3.99475,
0,
0
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[
1.997375,
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0
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[
3.99475,
-1.997375,
1.997375
],
[
1.997375,
-3.99475,
1.997375
]
] |
[
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_644"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5308116993379487756956258
|
5308116993379487756956258637441977586450394653916536327375848831260237850206423901165074740581504751925345746912422891451101089177089412893558654939877008
| 2025-04-16T18:04:10
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -10.751033
|
[
[
0,
0,
0
],
[
0,
0,
-0.379993
],
[
0,
0,
0.379993
]
] |
[
[
1.5271734549744984,
0,
0
],
[
0,
1.5271734549744984,
0
],
[
0,
0,
1.3272977401529462
]
] | true
| null | null | null | null | null | 0.379993
| 0.253329
| null |
CO_8067496431748636132931732
|
8067496431748636132931732185609740703594913543406213397528820849252583718804907574639182531953766943856022196882457560175098299252847825594385548077019794
|
8067496431748636132931732185609740703594913543406213397528820849252583718804907574639182531953766943856022196882457560175098299252847825594385548077019794
|
[
[
2.0065,
2.0065,
0
],
[
2.0065,
0,
6.0195
],
[
2.0065,
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0
]
] |
[
[
0,
0,
0
],
[
2.0065,
0,
2.0065
],
[
4.013,
0,
4.013
]
] |
[
true,
true,
true
] |
Ag2Pd
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
46,
47,
47
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_0"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5312858833784475668971763
|
5312858833784475668971763433672140511031776697054334507225618035129042185163195475030723173497534496353971294416581866061493447636303314653459586213277315
| 2025-04-16T21:21:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.035417
|
[
[
0.221256,
0,
0
],
[
0,
0,
0
],
[
-0.221256,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
0.350015,
0,
0
],
[
-0.350015,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-1.4799836356148701,
0
],
[
0,
0,
-1.4799836356148701
]
] | true
| null | null | null | null | null | 0.350015
| 0.142818
| null |
CO_1037747738537483060859456
|
10377477385374830608594568214639000078146124462484808026282426170236327929278992095627507056886105126947425626813506093413693500528445407757680647190880518
|
6531258492412090072211232054055635697014292250657571668679475353450011114529537184129021003534903816653110529475073768367337365232921348064374724390737744
|
[
[
0,
0,
-4.0495
],
[
0,
4.0495,
0
],
[
8.099,
-2.02475,
2.02475
]
] |
[
[
0,
0,
0
],
[
2.02475,
0,
-2.02475
],
[
4.0495,
0,
0
],
[
2.02475,
2.02475,
0
],
[
6.07425,
0,
-2.02475
],
[
0,
2.02475,
-2.02475
],
[
4.0495,
2.02475,
-2.02475
],
[
6.07425,
2.02475,
0
]
] |
[
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_531"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5317842123009877371759243
|
5317842123009877371759243226854916345925027166408974248506093507186591840867983873355567739746507945291813343199417210650620462365809562690248159611272675
| 2025-04-16T18:28:12
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.073583
|
[
[
0.000058,
0.00033,
0.017807
],
[
0.000393,
0.000227,
0.011131
],
[
-0.000275,
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[
-0.000126,
0.000332,
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],
[
-0.000205,
0.000282,
0.002681
],
[
0.000153,
-0.000934,
-0.009591
]
] |
[
[
0.03153684654369431,
0.002672739426924275,
-0.0008508651794795811
],
[
0.002672739426924275,
0.034560775798499366,
-0.003489101746120832
],
[
-0.0008508651794795811,
-0.003489101746120832,
0.0494185700078767
]
] | true
| null | null | null | null | null | 0.01781
| 0.010556
| null |
CO_2536302874416346414988691
|
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true,
true
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Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
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[
0.5,
0.5
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[
47,
47,
47,
46,
46,
46
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| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_24"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_5315242750036699343444719
|
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| 2025-04-16T21:37:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.216717
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0,
0
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0
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[
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0,
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] | true
| null | null | null | null | null | 0.32788
| 0.16394
| null |
CO_3347347774980831886063166
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0
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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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[
46,
46,
46,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_61"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1036448178804849167487474
|
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| 2025-04-16T22:04:30
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.49962
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[
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[
0.0018840321245776814,
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0.1404094660257331
]
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| null | null | null | null | null | 0.014123
| 0.010224
| null |
CO_7724614836878395618719403
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7724614836878395618719403268034673822913015912078436318386796365449540848799506557581960903690526255238297957791583587732581312671816943257660020508975210
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[
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5.9475473,
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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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[
47,
47,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_26"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5319555725968709456162859
|
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| 2025-04-16T18:16:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -13.459601
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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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[
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0,
0
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[
0,
3.5785990942599923,
0
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[
0,
0,
3.5785990942599923
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4325903282729118042440819
|
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|
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[
0,
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0
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[
3.99475,
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[
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[
0,
1.997375,
-1.997375
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[
1.997375,
1.997375,
0
]
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[
true,
true,
true
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Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
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[
0.75,
0.25
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[
46,
47,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_272"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5327884174397465265894066
|
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| 2025-04-16T16:47:36
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.085311
|
[
[
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0.000249
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[
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[
0.001801,
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0.00014
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[
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[
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0.002932514427177716
],
[
0.002094829146572445,
0.002932514427177716,
-0.01600471642003482
]
] | true
| null | null | null | null | null | 0.003573
| 0.002101
| null |
CO_6070365638527053478222477
|
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|
[
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0.0004165903117596
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[
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4.046839973667448
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[
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[
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[
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0.00030054
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[
-4.06054146,
6.07153231,
2.02341404
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] |
[
true,
true,
true
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Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
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[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_23"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1094313491457781015511431
|
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| 2025-04-16T17:18:55
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.00709
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[
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0.27802,
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0
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[
0,
0,
0
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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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[
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0
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[
0,
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0
],
[
0,
0,
-1.4685914943436327
]
] | true
| null | null | null | null | null | 0.363339
| 0.16034
| null |
CO_1076959574286805173502177
|
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|
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[
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[
0,
4.0495,
0
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[
8.099,
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0
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[
[
0,
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0
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[
2.02475,
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[
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[
2.02475,
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0
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[
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[
4.0495,
2.02475,
-2.02475
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[
6.07425,
2.02475,
0
]
] |
[
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_625"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1094837490118626916976333
|
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| 2025-04-16T15:18:43
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.054373
|
[
[
0,
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0
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[
0,
0.235726,
0
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[
0,
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[
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[
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[
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0.378265,
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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0,
0
],
[
0,
-24.31115771467227,
0
],
[
0,
0,
-23.813312636470894
]
] | true
| null | null | null | null | null | 0.394537
| 0.204079
| null |
CO_1336267824967103751687904
|
1336267824967103751687904665939109494537468514669040775815615026882432439113259266028864651538097530426184823574443225911699609484981803409317388875486834
|
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|
[
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0
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[
0,
0,
3.5565
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[
19.560750000000002,
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19.560750000000002
]
] |
[
[
0,
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0
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[
1.77824998,
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[
5.33474995,
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[
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[
12.44775007,
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[
3.55649996,
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[
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[
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[
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[
16.00425004,
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16.00425004
],
[
17.78250002,
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17.78250002
]
] |
[
true,
true,
true
] |
Ag6Pd5
|
Ag6Pd5
|
A6B5
|
[
"Ag",
"Pd"
] |
[
0.5454545454545454,
0.45454545454545453
] |
[
46,
46,
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 11
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_588"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1093891478406863209310458
|
10938914784068632093104585416319573694643691746696999318587248203813443858819988861879602585123245398852960002753262661774710337704151553214416453446420706
| 2025-04-16T19:56:42
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.371007
|
[
[
0.090222,
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0.229975
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[
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0.04881,
0.069634
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[
0,
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0
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[
0.04881,
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],
[
-0.090222,
0.090222,
-0.229975
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[
0,
0,
0
]
] |
[
[
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0.13820419123289132
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[
-0.1229582218226667,
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-0.13820419123289132
],
[
0.13820419123289132,
-0.13820419123289132,
-8.276403353381454
]
] | true
| null | null | null | null | null | 0.262999
| 0.12035
| null |
CO_4157042010919623244374093
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4157042010919623244374093375896643979918526748483500801774037498309923235627253977763252057219525018420152940425990974337339209208303179780875537967900178
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[
2.06125,
0,
6.18375
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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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[
46,
46,
46,
46,
46,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_672"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1093030880316020220552805
|
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| 2025-04-16T17:15:37
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -13.021274
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[
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0,
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[
0,
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0
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[
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0,
0
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0
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[
0,
0,
-5.2977577562779175
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] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9386067191637865495172956
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[
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1.7084405
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[
0,
0,
3.416881
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[
true,
true,
true
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Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
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[
0.75,
0.25
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[
46,
47,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_450"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1037134441829668753432803
|
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| 2025-04-16T21:44:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.693928
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[
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0.119352,
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0.119352
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0.002832
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[
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0.237283
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[
0.06933198562474072,
-0.06933198562474072,
0.5730076681303347
]
] | true
| null | null | null | null | null | 0.410986
| 0.186903
| null |
CO_1200346011113373219778212
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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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[
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[
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[
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8.06771429
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[
10.08464286,
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10.08464286
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[
true,
true,
true
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Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
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[
0.5714285714285714,
0.42857142857142855
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[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_190"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5347607158717038293282980
|
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| 2025-04-16T16:44:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.106131
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[
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0.197915,
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0
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0
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[
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0
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0
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[
0,
0,
0
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[
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0
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[
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[
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-1.517339049589043,
0
],
[
0,
0,
-0.9921093623609775
]
] | true
| null | null | null | null | null | 0.435972
| 0.20503
| null |
CO_5331960367243255682203104
|
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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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[
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[
2.02475,
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0
],
[
4.0495,
2.02475,
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_541"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5331066545454166158420417
|
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| 2025-04-16T21:09:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.48724
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[
[
0.08918,
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0.248785
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[
0.102239,
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[
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0.071786,
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[
0.071786,
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0.131804
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[
[
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[
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0.2026009264703128
],
[
-0.2026009264703128,
0.2026009264703128,
-8.518012376420996
]
] | true
| null | null | null | null | null | 0.278927
| 0.213333
| null |
CO_1311858476421462309931854
|
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|
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[
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[
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0
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[
2.052125,
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8.2085
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[
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[
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[
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2.052125
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[
0,
0,
4.10425
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[
2.052125,
0,
6.156375
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[
true,
true,
true
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Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
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[
46,
46,
46,
46,
46,
46,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_482"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5334937445640174069678350
|
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| 2025-04-16T21:27:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.745558
|
[
[
0.073866,
0.025011,
0.11851
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[
0,
0,
0
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[
-0.073866,
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[
0,
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0
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[
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0.082667,
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[
0.025151,
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0.008288
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[
0.095132,
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0.112662
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[
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[
-0.025151,
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[
0.086242,
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0.015591
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[
[
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0.16059138200038126
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[
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0.007076690604028683
],
[
0.16059138200038126,
0.007076690604028683,
-1.7851215318402087
]
] | true
| null | null | null | null | null | 0.238311
| 0.139163
| null |
CO_1317441312368986589650704
|
13174413123689865896507043131683861595310851041505545250791215280413763458591859314226012889315881422522554405813137798966211709474249058437185530116944889
|
2769962522218931462437748566695229832656645299432664303073006853002526946962109958414000689306645415569869535480111216146509557076278146838181631321023132
|
[
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[
4.0714,
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0
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[
2.0357,
0,
6.107099999999999
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[
[
0,
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0
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[
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4.0714
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[
0,
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6.1071
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[
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[
0,
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4.0714
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[
2.0357,
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0
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[
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[
2.0357,
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2.0357
],
[
4.0714,
-4.0714,
4.0714
]
] |
[
true,
true,
true
] |
Ag6Pd4
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.6,
0.4
] |
[
46,
46,
46,
46,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_161"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1095970579443413444974387
|
10959705794434134449743877893437002985010172733673714118192537509501843364364259179153993255831617039295946611947843464394956553853679445748836316079549499
| 2025-04-16T15:44:05
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.866775
|
[
[
0,
0,
0
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[
0,
0.085952,
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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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[
0,
0.085952,
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[
0,
0,
0
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[
0,
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0.085952
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[
[
11.028919781411576,
0,
0
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[
0,
11.440551205641569,
-0.05494551243388517
],
[
0,
-0.05494551243388517,
11.440551205641569
]
] | true
| null | null | null | null | null | 0.121554
| 0.060777
| null |
CO_2171533070614040820234350
|
2171533070614040820234350305359259235792628700125427236076662022374569457694899230840981987779138833731803636559161316752042302924404608536172494944345982
|
12588956631766479941606425894971577066964632119851668932945131044846196486022234774017096750254056735457574082726341225496428233708561444653672266594056407
|
[
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3.967375,
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],
[
3.967375,
1.9836875,
1.9836875
],
[
0,
-3.967375,
3.967375
]
] |
[
[
0,
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0
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[
1.9836875,
0,
1.9836875
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[
0,
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1.9836875
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[
1.9836875,
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3.967375
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[
3.967375,
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0
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[
1.9836875,
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0
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[
3.967375,
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1.9836875
],
[
1.9836875,
-3.967375,
1.9836875
]
] |
[
true,
true,
true
] |
Ag7Pd
|
Ag7Pd
|
A7B
|
[
"Ag",
"Pd"
] |
[
0.875,
0.125
] |
[
46,
47,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_651"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1038407316981981724016142
|
10384073169819817240161429552710366004362146081594367988568075317870278810778820938631145572566240162084716585459299047902791838781179871549895970288463883
| 2025-04-16T16:33:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.225641
|
[
[
0.260555,
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0.076547
],
[
0.104402,
-0.104402,
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[
-0.104402,
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| null | null | null | null | null | 0.376347
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CO_1011732846657670094171977
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Ag3Pd4
|
Ag3Pd4
|
A4B3
|
[
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[
0.42857142857142855,
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[
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46,
46,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_127"
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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_1037928430835960422913969
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| 2025-04-16T18:27:12
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.920292
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| null | null | null | null | null | 0.434767
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CO_1078323195486203776956697
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[
true,
true,
true
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Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
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[
0.7142857142857143,
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[
46,
46,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_219"
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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_1037600230456969966151526
|
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| 2025-04-16T16:28:54
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.849035
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[
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[
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[
0.4328591521589708,
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| null | null | null | null | null | 0.343241
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CO_9571877093625100292523592
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[
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[
5.992125,
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[
9.986875,
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[
true,
true,
true
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Ag2Pd6
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
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[
0.25,
0.75
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[
46,
46,
46,
46,
46,
46,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_299"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1094424784952362710296226
|
10944247849523627102962264982273627742359662865952169846196273223283168241999256532210389389508583622559836667393303260426527770913130779194786112368230280
| 2025-04-16T21:28:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.117247
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[
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0.031113,
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[
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[
0.01936,
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[
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[
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| null | null | null | null | null | 0.396509
| 0.247235
| null |
CO_1246778569617842103840437
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[
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[
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[
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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_152"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1095337537513386968554950
|
10953375375133869685549506813102562393430410633086323527453106836701402743411181442660357118568162558991779365886245280780958581770278681319632364478837671
| 2025-04-17T18:48:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.080207
|
[
[
0.093047,
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0.034323
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[
0,
0,
0
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[
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[
0.158063,
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0.179451
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[
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],
[
-0.034251028537165974,
0.034251028537165974,
-1.4278879861691725
]
] | true
| null | null | null | null | null | 0.38684
| 0.202371
| null |
CO_1015788113264568162509493
|
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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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[
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[
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0
],
[
6.07425,
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2.02475
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] |
[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_355"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5362005757156452671442063
|
5362005757156452671442063849073147618601375824655026597067430230627499089947385002417222864364901806395238853966809293457564850885541549930320426812680141
| 2025-04-16T16:07:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.867957
|
[
[
0.016725,
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0.097495
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[
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0.083536,
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[
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[
0.005968,
0.067038,
0.067038
]
] |
[
[
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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
|
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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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[
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[
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[
-1.997375,
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3.99475
],
[
-1.997375,
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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/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5375500574381993094242523
|
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| 2025-04-16T20:18:47
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.622135
|
[
[
0.088192,
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-0.164269
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[
-0.088192,
0.088192,
0.164269
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[
0,
0,
0
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[
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],
[
0,
0,
0
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[
0.093408,
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0.20006
]
] |
[
[
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[
0.08724157065538128,
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0.023164530982442616
],
[
-0.023164530982442616,
0.023164530982442616,
-1.2888778249428179
]
] | true
| null | null | null | null | null | 0.239738
| 0.148663
| null |
CO_8069070373406696475114204
|
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Ag4Pd2
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Ag2Pd
|
A2B
|
[
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| 2
| 3
|
[
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1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5374075828940414091156744
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| 2025-04-16T21:56:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
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CO_1267469044592295707026080
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true
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Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
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[
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[
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46,
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47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_168"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_5363470152386970479765095
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| 2025-04-16T21:12:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.464327
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| null | null | null | null | null | 0.125554
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CO_9442282469959120573169075
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true
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Ag6Pd3
|
Ag2Pd
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A2B
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[
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[
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[
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47,
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47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_40"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1038694437338120451920245
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| 2025-04-16T16:29:11
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.444417
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[
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0
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0,
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| null | null | null | null | null | 0.396056
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CO_6940798059897639204145888
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[
true,
true,
true
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Ag3Pd5
|
Ag3Pd5
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A5B3
|
[
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[
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[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"fcc_617"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5398182782595427963545260
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| 2025-04-16T16:44:56
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.497005
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[
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| null | null | null | null | null | 0.449238
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CO_5531374688614299892802827
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[
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true
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Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
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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
] |
[
"fcc_126"
] | 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_1098058509794994686667212
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| 2025-04-16T18:49:27
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.003304
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[
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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 | 0.260927
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CO_7002105645698952550818263
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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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[
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_633"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_1098681432142168150937450
|
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| 2025-04-16T20:41:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.684092
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[
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[
0.078628,
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[
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[
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0
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[
0,
0,
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| null | null | null | null | null | 0.204832
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CO_1083626710182616203423020
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[
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[
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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_421"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1097456718403008880291207
|
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| 2025-04-16T15:42:27
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.710022
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0
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0
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[
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0
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[
0,
0,
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| null | null | null | null | null | 0.204591
| 0.139671
| null |
CO_9219399933070150157296944
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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_215"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1097449816347889402477103
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| 2025-04-16T22:04:30
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.502838
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[
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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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[
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0,
0
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0.00003242907796213422,
0.03503447754279934
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] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4211874312798358619744351
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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_5"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1097247772929763838262362
|
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| 2025-04-16T16:32:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -19.015314
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[
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[
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[
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[
0.028821592579980508,
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0.12412104503715415
]
] | true
| null | null | null | null | null | 0.016627
| 0.009158
| null |
CO_4884754258090060439667247
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6.16424251
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[
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0.03070801
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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
] |
[
"unrelaxed_48"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1097537817061709749479491
|
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| 2025-04-16T21:44:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.808272
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[
[
0,
0,
0
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[
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0.013544,
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[
0.099728,
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[
0.013544,
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0.200968
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[
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0.0822748362771956
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[
-0.0822748362771956,
0.0822748362771956,
11.146515619219457
]
] | true
| null | null | null | null | null | 0.272344
| 0.122827
| null |
CO_9122877091760713151699890
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[
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[
3.967375,
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1.9836875
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[
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[
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3.967375,
5.9510625
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[
0,
3.967375,
7.93475
]
] |
[
true,
true,
true
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Ag7Pd
|
Ag7Pd
|
A7B
|
[
"Ag",
"Pd"
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[
0.875,
0.125
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[
46,
47,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_473"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1097610552479238591816613
|
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| 2025-04-16T17:47:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.210367
|
[
[
0,
0,
0
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[
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0,
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[
0.093361,
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[
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[
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0,
0
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[
0.093361,
0,
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[
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0,
0
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[
0,
-1.4075983502375176,
0
],
[
0,
0,
-1.49275630883253
]
] | true
| null | null | null | null | null | 0.166509
| 0.132685
| null |
CO_1081201813206002409397002
|
1081201813206002409397002062116882007199626646911483318361179820180144300694876508594569232832995531206683329429905617762440034403266172167309617639801894
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[
0,
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[
6.202000000005,
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0
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[
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0
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[
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[
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[
2.06733331,
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0
],
[
4.13466669,
2.06733333,
2.06733331
]
] |
[
true,
true,
true
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Ag8Pd
|
Ag8Pd
|
A8B
|
[
"Ag",
"Pd"
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[
0.8888888888888888,
0.1111111111111111
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[
46,
47,
47,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_53"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5419291635245683988587824
|
5419291635245683988587824306406703627272086255931578542280008465664144788973959191346181165627956620813557716731884354705749686388832659799675858451629364
| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.046694
|
[
[
0.041805,
-0.097023,
-0.041805
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[
-0.041805,
0.097023,
0.041805
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[
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0
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[
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[
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[
0.093367,
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[
0.058969,
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] |
[
[
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[
0.1483976752863594,
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],
[
-0.19400316627620065,
-0.1483976752863594,
-10.492531018501007
]
] | true
| null | null | null | null | null | 0.225446
| 0.145945
| null |
CO_1181757218666866721371831
|
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|
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|
[
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1.7206295,
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[
1.7206295,
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5.1618885
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[
12.044406500000001,
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12.044406500000001
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] |
[
[
0,
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0
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[
3.44125905,
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[
1.72062947,
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[
5.16188852,
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[
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[
8.60314745,
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8.60314745
],
[
10.32377703,
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10.32377703
]
] |
[
true,
true,
true
] |
Ag5Pd2
|
Ag5Pd2
|
A5B2
|
[
"Ag",
"Pd"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
46,
46,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_283"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5404249055536101728883516
|
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| 2025-04-16T21:57:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.071777
|
[
[
0,
-0.176233,
0
],
[
0,
0.223032,
0
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[
0,
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0
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[
0,
0.070139,
0
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[
0,
0.334496,
0
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[
0,
0.003787,
0
],
[
0,
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0
]
] |
[
[
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0,
0
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[
0,
-14.876239370834469,
0
],
[
0,
0,
-14.526900113960403
]
] | true
| null | null | null | null | null | 0.405309
| 0.180415
| null |
CO_1156647337077835227517838
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[
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true
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Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
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[
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[
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47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_222"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_5407853253154684654237558
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| 2025-04-16T17:44:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.30166
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0,
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| null | null | null | null | null | 0.180225
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CO_8856862413280540130495208
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true,
true
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Ag4Pd5
|
Ag4Pd5
|
A5B4
|
[
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[
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[
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46,
46,
46,
46,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_747"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5424610106051943369784665
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| 2025-04-16T20:24:05
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.120098
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[
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0.013318601019062569,
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] | true
| null | null | null | null | null | 0.203245
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CO_1315706686665255989418913
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0
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[
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[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"fcc_663"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1099166927827982472665325
|
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| 2025-04-16T15:44:34
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.462134
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[
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[
0.042873234796957024,
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-1.0654827155289512
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| null | null | null | null | null | 0.405001
| 0.252247
| null |
CO_1095800214053798890621191
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[
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0
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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
] |
[
"fcc_132"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1099206520557507204099482
|
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| 2025-04-16T17:20:23
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.453514
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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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[
0,
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[
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[
0,
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0
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[
0,
0,
-0.4663009261906546
]
] | true
| null | null | null | null | null | 0.412409
| 0.206977
| null |
CO_7849880460895416141988351
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|
[
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0
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[
0,
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[
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0
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[
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[
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[
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[
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0,
14.0774375
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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_376"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1099080691598640319254768
|
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| 2025-04-16T16:54:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.305482
|
[
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0.144161,
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0
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[
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[
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[
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0
],
[
0,
0,
-4.7303300698032125
]
] | true
| null | null | null | null | null | 0.367841
| 0.225837
| null |
CO_5892501790224468305394279
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5892501790224468305394279340384548849494833737585336483757895695291589363755204583750709116135093707973750237953089431290759119347731616608869021659128299
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[
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[
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[
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[
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[
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[
4.086,
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[
6.129,
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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_714"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1099608266878133579405233
|
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| 2025-04-16T15:43:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.078598
|
[
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0.026964,
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[
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0.185816
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[
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[
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[
0.007517669299923971,
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-1.3614359011070494
]
] | true
| null | null | null | null | null | 0.289407
| 0.2299
| null |
CO_3775804647253275737132811
|
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|
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[
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[
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[
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[
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4.0495
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[
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_522"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
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