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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| 2025-04-16T21:38:17
|
DS_y5m3hunroa7x_0
| 1
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VASP
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CO_1172032966842772919348095
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Ag4Pd4
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AgPd
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AB
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[
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| 3
|
[
1,
1,
1
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[
"fcc_634"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4671072367192513855057379
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| 2025-04-16T16:23:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
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true,
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true
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Ag4Pd
|
Ag4Pd
|
A4B
|
[
"Ag",
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[
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47,
47,
46
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| 2
| 3
|
[
1,
1,
1
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[
"unrelaxed_15"
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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_4671578669624651404290071
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| 2025-04-16T17:55:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
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0
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0,
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| null | null | null | null | null | 0.313459
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CO_9433379433340020985595188
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[
true,
true,
true
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Ag4Pd7
|
Ag4Pd7
|
A7B4
|
[
"Ag",
"Pd"
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[
0.36363636363636365,
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[
46,
46,
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46,
46,
46,
47,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"bcc_444"
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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_4682534776425635085102729
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| 2025-04-16T16:29:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.859263
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[
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| null | null | null | null | null | 0.226334
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CO_3118922897837497949332520
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[
true,
true,
true
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Ag7Pd2
|
Ag7Pd2
|
A7B2
|
[
"Ag",
"Pd"
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[
0.7777777777777778,
0.2222222222222222
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[
46,
46,
47,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_10"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4679359427689829699817093
|
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| 2025-04-17T17:35:57
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.475306
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[
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[
0.03448629235959459,
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]
] | true
| null | null | null | null | null | 0.199031
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| null |
CO_4357361318182353769532051
|
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|
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[
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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_578"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1062051383167667657681903
|
10620513831676676576819039377460737543567282357813374505575866211104533525585465317030348365943721749962494797638432409506392082878182061666305568563322202
| 2025-04-16T20:43:32
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.45015
|
[
[
0,
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0.116453
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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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0
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[
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-12.461010541040697,
0.12499808210271866
],
[
0,
0.12499808210271866,
-12.461010541040697
]
] | true
| null | null | null | null | null | 0.164689
| 0.082345
| null |
CO_9331160093163511935679542
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9331160093163511935679542020934508636427863815391710009066987233268681743642219607682107128038190175890332220638790554259241515268355715499807938714557202
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|
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[
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]
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[
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2.0658125
],
[
2.0658125,
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]
] |
[
true,
true,
true
] |
AgPd7
|
AgPd7
|
A7B
|
[
"Ag",
"Pd"
] |
[
0.125,
0.875
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[
46,
46,
46,
46,
46,
46,
46,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_601"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1020522162142504650853929
|
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| 2025-04-16T16:42:03
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.726577
|
[
[
0,
0,
0
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[
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0,
0
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[
0.142517,
0,
0
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0,
0
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[
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0
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0,
0
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[
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0,
0
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[
0.183553,
0,
0
]
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[
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0,
0
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[
0,
-1.4961220314801271,
0
],
[
0,
0,
-1.4961220314801271
]
] | true
| null | null | null | null | null | 0.183553
| 0.088938
| null |
CO_4160718345809735400870948
|
4160718345809735400870948283006013197681651634502114034078047139519214412996730288038969060641961832761010870084555887143313939663979538036349293863545324
|
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|
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[
0,
4.076875,
0
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[
8.15375,
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2.0384375
]
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[
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0,
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0
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[
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[
6.1153125,
0,
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[
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0
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[
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0
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[
4.076875,
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-2.0384375
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[
6.1153125,
2.0384375,
0
]
] |
[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
] |
[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_547"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1020707189132034072245491
|
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| 2025-04-16T21:44:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.558038
|
[
[
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0.204069
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[
0,
0,
0
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[
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[
0,
0,
0
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[
-0.079375,
0.079375,
0.157412
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[
[
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[
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-0.28175105867897765
],
[
0.28175105867897765,
-0.28175105867897765,
-1.0400803617723908
]
] | true
| null | null | null | null | null | 0.205184
| 0.107008
| null |
CO_5017837583693793379896475
|
5017837583693793379896475358768872885565913108820066367064864642528456668248170789003996061225653325982124962265291567962316829679754124334218459340601721
|
3626525664568480486280179085158749956441928068508212682455916356989992549595961251092548571733527711148797538462122473523128372599011030096086059916333147
|
[
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0
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[
-4.022125,
4.022125,
8.04425
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[
4.022125,
-2.0110625,
2.0110625
]
] |
[
[
0,
0,
0
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[
2.0110625,
0,
2.0110625
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[
0,
2.0110625,
2.0110625
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[
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4.022125
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[
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4.022125,
6.0331875
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4.022125
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[
0,
2.0110625,
6.0331875
],
[
0,
4.022125,
8.04425
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
] |
[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_340"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1062167093703697106835494
|
1062167093703697106835494456461438899926296344998144476921223356036922635147697677892560676726860930584308276829953060983330800361419910463847966606537940
| 2025-04-16T18:05:35
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -12.911713
|
[
[
0,
0,
0
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[
-0.241183,
0,
-0.241183
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[
0,
0,
0
],
[
0.241183,
0,
0.241183
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[
[
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0,
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[
0,
-5.351442152243794,
0
],
[
-0.07919276291505571,
0,
-5.284195854327779
]
] | true
| null | null | null | null | null | 0.341084
| 0.170542
| null |
CO_1559775059642609998243323
|
1559775059642609998243323606274388771006650673699033155892290416112067066130958448074533263733644079451141211839598070518133004809550809013226228627764087
|
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|
[
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1.7084405,
1.7084405,
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[
-1.7084405,
1.7084405,
1.7084405
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[
6.833762,
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6.833762
]
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[
[
0,
0,
0
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[
1.7084405,
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1.7084405
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[
3.416881,
-3.416881,
3.416881
],
[
5.1253215,
-5.1253215,
5.1253215
]
] |
[
true,
true,
true
] |
Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.75,
0.25
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[
46,
47,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_274"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1021726563648014503203394
|
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| 2025-04-17T18:26:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.038349
|
[
[
0.024201,
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0.241567
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[
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0.118564,
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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,
0,
0
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[
0.173103,
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0.154515
]
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[
[
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[
-0.10874550278749863,
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-0.03391447834025683
],
[
0.03391447834025683,
-0.03391447834025683,
-1.676499937661806
]
] | true
| null | null | null | null | null | 0.28949
| 0.188988
| null |
CO_7652878870373355028295038
|
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|
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|
[
[
2.02475,
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0
],
[
-2.02475,
2.02475,
4.0495
],
[
6.07425,
-4.0495,
6.07425
]
] |
[
[
0,
0,
0
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[
2.02475,
0,
2.02475
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[
4.0495,
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6.07425
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[
0,
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[
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[
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4.0495
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[
2.02475,
0,
6.07425
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[
4.0495,
0,
8.099
]
] |
[
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_382"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1064070051763011069422258
|
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| 2025-04-17T18:48:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.795363
|
[
[
0.135351,
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0
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[
-0.107731,
0.107731,
0
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[
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0.040747,
0
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[
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0.219605,
0
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[
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0.099161,
0
],
[
0.02541,
-0.02541,
0
],
[
0.306482,
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0
]
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[
[
0.72349773864024,
0.07897210266964327,
0
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[
0.07897210266964327,
0.72349773864024,
0
],
[
0,
0,
0.7662279911968514
]
] | true
| null | null | null | null | null | 0.433431
| 0.188795
| null |
CO_4849329544774627397049358
|
484932954477462739704935838203972817553886377982311344204464351432234165894093019389421449113620145373489424579593528775280292360066325800006918849271425
|
9571679578565446525356509437488212012605631795975418971266299803303915112180383835270148871626840661559374295852183956251412021311294171502100790867846
|
[
[
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0
],
[
0,
0,
4.03385714286
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[
8.06771428572,
-6.050785714289999,
2.01692857143
]
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[
[
0,
0,
0
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[
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0,
2.01692857
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[
4.03385714,
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2.01692857
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[
6.05078571,
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4.03385714
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[
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0,
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[
6.05078571,
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2.01692857
],
[
8.06771429,
-4.03385714,
4.03385714
]
] |
[
true,
true,
true
] |
Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_192"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1062505391551799496261276
|
10625053915517994962612761564615300252295108623860754703439929752468858232310299443086815049707395218455797045145945259958423260112635408483932733431833456
| 2025-04-16T21:13:01
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.644346
|
[
[
-0.00016,
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-0.000549
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[
0.000033,
0.000168,
0.000446
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[
0.000306,
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[
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0.000042
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[
-0.000124,
0.000287,
0.000286
],
[
0.000013,
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0.000036
]
] |
[
[
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[
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-0.0002211701942342216
],
[
-0.0006873869104893136,
-0.0002211701942342216,
0.000568005271556069
]
] | true
| null | null | null | null | null | 0.000601
| 0.000354
| null |
CO_5895725365952142424129695
|
5895725365952142424129695863665802792713188131342484918508475280768669308181192211524981886691363992602366749650213575985250994355495340117871182893241145
|
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|
[
[
2.035651359244954,
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[
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],
[
0.0036214114540282,
2.0318492182955064,
6.085283989673473
]
] |
[
[
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2.01933392
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[
0.0142452,
4.05662357,
0.00767563
],
[
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1.99880281
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[
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[
2.02300281,
2.04844164,
0.02814521
],
[
0.00514629,
4.06589559,
4.05609102
]
] |
[
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_4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1062399765982616319613896
|
10623997659826163196138969684921109540767192527483665030590547190877163689506244072618727567635952807768992408878716194904575508727942903859332604914560229
| 2025-04-16T20:11:35
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.160808
|
[
[
0,
-0.231984,
0.231984
],
[
0,
0,
0
],
[
0,
0.231984,
-0.231984
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
-0.176677,
0.176677
],
[
0,
0.176677,
-0.176677
],
[
0,
0,
0
]
] |
[
[
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0,
0
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[
0,
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0.030017624951907244
],
[
0,
0.030017624951907244,
-1.5546729110875515
]
] | true
| null | null | null | null | null | 0.328075
| 0.144483
| null |
CO_9314826930182740768698581
|
931482693018274076869858189717373804826882936000313882030000308999946182956276614658666878574684024930868260608040932342179535539192246061504533928814502
|
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|
[
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[
4.0495,
2.02475,
2.02475
],
[
0,
-4.0495,
4.0495
]
] |
[
[
0,
0,
0
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[
2.02475,
0,
2.02475
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[
0,
-2.02475,
2.02475
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[
2.02475,
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0
],
[
2.02475,
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4.0495
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[
4.0495,
0,
0
],
[
4.0495,
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2.02475
],
[
2.02475,
-4.0495,
2.02475
]
] |
[
true,
true,
true
] |
Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_624"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_1020958289706354599623757
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| 2025-04-16T21:28:46
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DS_y5m3hunroa7x_0
| 1
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VASP
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Ag4Pd4
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AgPd
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AB
|
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| 2
| 3
|
[
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1021448075051995263824420
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| 2025-04-16T16:54:28
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DS_y5m3hunroa7x_0
| 1
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VASP
| null | -32.106161
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| null | null | null | null | null | 0.308344
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Ag4Pd4
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AgPd
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AB
|
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[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4709999098885745390984587
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| 2025-04-16T19:56:50
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DS_y5m3hunroa7x_0
| 1
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VASP
| null | -29.618162
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0,
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| null | null | null | null | null | 0.392942
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CO_8144010530658974846449658
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true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
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[
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[
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47,
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47
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| 2
| 3
|
[
1,
1,
1
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[
"fcc_544"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4714157927579678169602236
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| 2025-04-16T16:25:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.866006
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[
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| null | null | null | null | null | 0.000352
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CO_1957493658123248979586566
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[
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[
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true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
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[
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[
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46
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4695135007387852143389845
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| 2025-04-16T21:57:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.123791
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[
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0.02698867317972484,
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| null | null | null | null | null | 0.227082
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CO_8102028711582154968500936
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true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"fcc_588"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4697865715957437063432168
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| 2025-04-16T17:31:19
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.878842
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[
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[
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[
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0.00859455189600872,
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| null | null | null | null | null | 0.391082
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CO_6032475406493801283009708
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[
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[
4.06514285714,
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[
6.09771429,
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[
true,
true,
true
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Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
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[
0.5714285714285714,
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[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_231"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1063714080644714955243466
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| 2025-04-16T19:57:47
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.166228
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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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0
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[
0,
0,
-2.734172085814868
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| null | null | null | null | null | 0.425971
| 0.263755
| null |
CO_8831797226667170800158685
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|
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[
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2.0357
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[
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4.0714
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[
true,
true,
true
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Ag2Pd3
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
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[
0.4,
0.6
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[
46,
46,
46,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_383"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1063307720001067203084577
|
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| 2025-04-16T20:40:07
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.643691
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[
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[
0,
0,
0
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[
0.072696,
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[
0.08727476217711448,
-0.047832213141565716,
2.669863382588068
]
] | true
| null | null | null | null | null | 0.287428
| 0.182056
| null |
CO_6734351685581595153582208
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[
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0
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[
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2.0110625
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[
4.022125,
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
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[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_369"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4753632426151717846299191
|
4753632426151717846299191749457547113723364172494529154612737410486668447465275981611053992270456916563963511505441147451641347546800844432139559579353669
| 2025-04-16T18:25:21
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.469307
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[
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0.00001,
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0.000035,
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[
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[
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[
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[
0.00003528830610632518,
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0.0012936945077908141
]
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| null | null | null | null | null | 0.000847
| 0.000394
| null |
CO_5668093170826236665522290
|
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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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[
47,
47,
47,
47,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_63"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4750504959758965482001625
|
4750504959758965482001625781667942473619680894641996367182332571991270975378657773073198209003729924816813248879267764437032920866370242917638331694230291
| 2025-04-16T21:43:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.995165
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[
[
0,
0,
0
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[
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[
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0
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[
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[
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[
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[
0.0012243004226631879,
-0.00012023224847695511,
0.003277944795842147
]
] | true
| null | null | null | null | null | 0.000783
| 0.000521
| null |
CO_3809217912010977196794611
|
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[
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[
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[
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[
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[
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6.19396491,
2.03848807
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[
2.02962168,
2.08611156,
0.00279722
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] |
[
true,
true,
true
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Ag5Pd
|
Ag5Pd
|
A5B
|
[
"Ag",
"Pd"
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[
0.8333333333333334,
0.16666666666666666
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[
47,
47,
47,
47,
47,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_53"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1064321231103021543446090
|
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| 2025-04-17T17:45:49
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.937661
|
[
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0.110958,
0,
0.110958
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[
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0,
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[
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[
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[
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0.082196
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[
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[
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0.003312284465947271
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[
-0.03890899158592435,
0.003312284465947271,
-1.5862784374695857
]
] | true
| null | null | null | null | null | 0.177918
| 0.127848
| null |
CO_6986678618503879862733984
|
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|
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|
[
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[
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2.030833333335
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[
4.06166666667,
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[
[
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0
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[
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0
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[
4.06166667,
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[
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[
4.06166667,
2e-8,
2e-8
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[
2.03083331,
0,
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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_38"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1022821430686594962759015
|
10228214306865949627590158851488668708869026646396618968143448940947444077335614679095988320936539777045762198478819699754724209850071875425506736774500375
| 2025-04-16T20:18:09
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.214007
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-1.6451709274598751,
0
],
[
0,
0,
-1.6451709274598751
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2368871507489213552632886
|
2368871507489213552632886261683084377866182925534150033861592713690522585920461134326800571521343953150776776643177948359386904087935153270990174820825519
|
6406766463092281092316606825734573541858418537027668101349742683261850176488446603604338650275474511113022274791579566919382550315289969673890916615647084
|
[
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[
4.0495,
4.0495,
0
],
[
4.0495,
0,
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]
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[
[
0,
0,
0
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[
2.02475,
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[
4.0495,
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[
2.02475,
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0
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[
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[
0,
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[
2.02475,
0,
-2.02475
],
[
4.0495,
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_690"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1064695150123852718469035
|
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| 2025-04-16T18:26:36
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.40337
|
[
[
0.306286,
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0
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[
0.071665,
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0
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[
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0
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[
0.008996,
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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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[
-0.170779,
0.170779,
0
],
[
0.170779,
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0
]
] |
[
[
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0
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[
-0.0918391713648302,
-8.886854319867076,
0
],
[
0,
0,
-9.177969200373353
]
] | true
| null | null | null | null | null | 0.433154
| 0.197186
| null |
CO_1224639309230170899009300
|
12246393092301708990093002509311589348971177967844541970045202812774243102163217962797668118602766746418628879464453206451008638082559779077171372158966274
|
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|
[
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0
],
[
0,
0,
4.10425
],
[
8.2085,
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0
]
] |
[
[
0,
0,
0
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[
2.052125,
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[
2.052125,
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0
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[
4.10425,
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2.052125
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[
4.10425,
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0
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[
6.156375,
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2.052125
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[
6.156375,
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0
],
[
8.2085,
-6.156375,
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_274"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_1022469592962823816816937
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| 2025-04-16T20:03:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.605588
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CO_1116013435364647583240111
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Ag4Pd6
|
Ag2Pd3
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A3B2
|
[
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[
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[
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46,
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47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
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[
"fcc_135"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1022466421276441406837313
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| 2025-04-16T20:48:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.666711
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0.02469602778736513
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| null | null | null | null | null | 0.003293
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CO_1115696360529470696636678
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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,
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[
47,
47,
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47,
46,
46
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| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_51"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1065307296853723015291852
|
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| 2025-04-16T18:23:00
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.677309
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0.004869653079008611,
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| null | null | null | null | null | 0.197818
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CO_2220365965638357993449839
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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_667"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_1065496462452673425849528
|
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| 2025-04-16T21:52:07
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -23.870337
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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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11.361961178223924,
0
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[
0,
0,
11.118955556340293
]
] | true
| null | null | null | null | null | 0.1835
| 0.119983
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CO_8550428510620987736575278
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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
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[
3.967375,
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[
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_575"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1065408605757992790741334
|
10654086057579927907413343363600242352873779845806891974198790220013516097690086997655417616356153631825026733867959250421592561289451105084363367594635647
| 2025-04-16T17:32:52
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.452433
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[
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0.025059,
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0.169834
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[
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[
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0.078499,
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[
0.078499,
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[
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[
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0.13232518105385174
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[
-0.13232518105385174,
0.13232518105385174,
-8.591922300444223
]
] | true
| null | null | null | null | null | 0.298421
| 0.223312
| null |
CO_2298450030382146286012503
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|
2272338818051339562964799138597580808931339854718755848380082229677251209217499748845879989510015408380094553394613479177739399715963272879515675031044517
|
[
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0
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[
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4.10425
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[
4.10425,
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4.10425
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[
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[
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[
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4.10425
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[
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[
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4.10425
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[
0,
2.052125,
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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_484"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1023194248992901579352656
|
10231942489929015793526569871765558457045628902318946822642018632355933974522924122092285667678572187778930373437202273622050041347090599434349536647181374
| 2025-04-16T19:03:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.559087
|
[
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0.038575,
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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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0
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[
0,
0,
0
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[
0.209462,
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0
]
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[
[
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0
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[
-0.0026010392944157534,
-1.3448599658463398,
0
],
[
0,
0,
-1.6193639255149503
]
] | true
| null | null | null | null | null | 0.296224
| 0.094655
| null |
CO_6362713654169039257178770
|
636271365416903925717877026305577171240930051111738661499855838682822670358715197728168643519390504559775000264352177755001679258367556672449888976508158
|
8461252589538372090012845089714283339040745468002288028541139078094982600246820425520431210384480591216056689989520751971367897478203962008960414530162051
|
[
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0
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[
0,
0,
4.076875
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[
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0
]
] |
[
[
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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[
6.1153125,
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0
],
[
8.15375,
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2.0384375
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] |
[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
] |
[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_433"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4735941410103784281638635
|
4735941410103784281638635855893268056349307242998832908236284530279492624441771964496106499979496570865603990547870632628375076896338177494842009803093097
| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.026025
|
[
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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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0.022843
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[
0,
0,
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] |
[
[
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0
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[
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0
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[
0,
0,
-0.46069016366956234
]
] | true
| null | null | null | null | null | 0.206365
| 0.129992
| null |
CO_2522789907029450080439274
|
252278990702945008043927429872022748514999443680614456530166848048657876986496466125989772112546336411109597661308502176386658026259589644728069013663499
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7347271871975060900727938357447528658164895263471934043898471687532993094597878308822028018616411624264012731259747018635917821097023107286658686884236253
|
[
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0
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5.983000000005
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[
3.98866666667,
-1.994333333335,
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[
[
0,
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0
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[
1.99433333,
2e-8,
1.99433331
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[
1.99433333,
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3.98866669
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3.98866669,
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[
3.98866669,
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0
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[
1.99433331,
0,
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] |
[
true,
true,
true
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Ag2Pd7
|
Ag2Pd7
|
A7B2
|
[
"Ag",
"Pd"
] |
[
0.2222222222222222,
0.7777777777777778
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[
46,
46,
46,
46,
46,
46,
46,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_26"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4745427038160028292012716
|
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| 2025-04-16T19:49:43
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.910991
|
[
[
0.011056,
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0.00035
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[
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0.012677,
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[
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[
0,
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0
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[
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0.020195
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[
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[
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0.10162038970841261,
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[
0.0005570927244609513,
-0.0012946667997304128,
0.09743802129574605
]
] | true
| null | null | null | null | null | 0.02319
| 0.016006
| null |
CO_1143753243888041176110749
|
11437532438880411761107496894320700509522070551928203150077628356082337049968711861768858268251747334111803772818690691985873016039925342248494187353141032
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|
[
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[
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[
[
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[
2e-8,
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-4e-8
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[
-0.01835961,
2.04398178,
2.04211189
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] |
[
true,
true,
true
] |
Ag3Pd2
|
Ag3Pd2
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.6,
0.4
] |
[
47,
47,
47,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_19"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4732504602507603398593073
|
4732504602507603398593073946247849010312700334429437920400341274653693073080091338239890665960923224240573189755450435320161752060737580427199813962815021
| 2025-04-16T17:41:42
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -13.459601
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.217742149930241,
0,
0
],
[
0,
3.5785990942599923,
0
],
[
0,
0,
3.5785990942599923
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4325903282729118042440819
|
4325903282729118042440819558974494666213663451777095540708477432817501499209531368314371857695739723143427975760826828888954868268084669205034409280366205
|
7664511313877731225736573576674835812081281687544986855280388209182306453448944409515706909177944107774506586123815617053345424835727436916799022819139555
|
[
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0,
0,
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[
0,
3.99475,
0
],
[
3.99475,
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1.997375
]
] |
[
[
0,
0,
0
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[
1.997375,
0,
-1.997375
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[
0,
1.997375,
-1.997375
],
[
1.997375,
1.997375,
0
]
] |
[
true,
true,
true
] |
Ag3Pd
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.75,
0.25
] |
[
46,
47,
47,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_272"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4736949097398483540510572
|
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| 2025-04-16T20:03:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.203209
|
[
[
0.20172,
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0.218583
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[
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0.027833,
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[
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[
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0.005113
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[
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0.08155
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[
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[
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0.090054
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[
0.064928,
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[
0.00343,
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0.011864
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[
[
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0.04212265580280474,
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[
0.04212265580280474,
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0.10433885045555512
],
[
0.04916554893208901,
0.10433885045555512,
-1.7925442692271008
]
] | true
| null | null | null | null | null | 0.379195
| 0.188257
| null |
CO_6860533690006811088058870
|
686053369000681108805887088520178273218357114311681856981948183758993072692959800402889354328372231437221184668578725959496361650980433640848174852094228
|
2250283487990916349047841810575480165866622131396164180451802547494316036334316333261440959853608395728420489848664839138323036828463750825947713228183747
|
[
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[
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4.0495
],
[
6.07425,
-4.0495,
-2.02475
]
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[
[
0,
0,
0
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[
2.02475,
0,
2.02475
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[
0,
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2.02475
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0
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2.02475
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[
4.0495,
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0
],
[
6.07425,
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2.02475
]
] |
[
true,
true,
true
] |
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_145"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4749451001838053360099196
|
4749451001838053360099196414487328920168744344984755075447436837473178440374421173433971812029152866333273899276486079481092418602673881055962750301537600
| 2025-04-16T20:18:09
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.803536
|
[
[
0,
0,
-0.057344
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[
0,
0,
0
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[
0,
0,
0.057344
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[
0,
0,
0.017315
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[
0,
0,
-0.017315
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[
0,
0,
-0.389977
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[
0,
0,
0.389977
]
] |
[
[
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0,
0
],
[
0,
-1.2978242970521483,
0
],
[
0,
0,
-1.2157009432782908
]
] | true
| null | null | null | null | null | 0.389977
| 0.132753
| null |
CO_1264896561898552400784312
|
12648965618985524007843126335560253600928374375346030979938716011781319032003961619420839082263996367445267841024104900734061105652541602976628651756371955
|
5383078055056033648105498883432025274367206198304628394103703397404151453509329635667631601531351306447226196689254852880607157912067895570722020776620595
|
[
[
2.03257142857,
2.03257142857,
0
],
[
2.03257142857,
0,
14.227999999989999
],
[
2.03257142857,
-2.03257142857,
0
]
] |
[
[
0,
0,
0
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[
4.06514288,
0,
4.06514292
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[
4.06514284,
0,
8.13028569
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[
2.03257143,
0,
2.03257139
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[
2.03257145,
0,
6.09771431
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[
2.03257141,
0,
10.16285708
],
[
4.06514286,
0,
12.19542861
]
] |
[
true,
true,
true
] |
Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_233"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4749247858975668048041532
|
4749247858975668048041532692402109664447770054729901462744252624290450764089341664055645043990368700775064974518871173706560728608764540446741552087839767
| 2025-04-16T21:23:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.334949
|
[
[
0.197853,
-0.197853,
0
],
[
0.092856,
-0.092856,
0
],
[
0,
0,
0
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[
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0.092856,
0
],
[
-0.197853,
0.197853,
0
],
[
0,
0,
0
]
] |
[
[
-8.471972611721489,
0.006533143541102144,
0
],
[
0.006533143541102144,
-8.471972611721489,
0
],
[
0,
0,
-8.321253121415882
]
] | true
| null | null | null | null | null | 0.279806
| 0.137042
| null |
CO_6295459944171786287244721
|
6295459944171786287244721303938469573575369164837882005783873345263978661231928880824241447911980319089222933160447282631283122090692562206651127719290581
|
648328159935014140721136225921918164762684450262580385845234728734066287786848462750140339046183476709247641233042826339550990657005393663093895571014368
|
[
[
2.06125,
2.06125,
0
],
[
0,
0,
4.1225
],
[
6.18375,
-6.18375,
0
]
] |
[
[
0,
0,
0
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[
2.06125,
0,
2.06125
],
[
2.06125,
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0
],
[
4.1225,
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2.06125
],
[
4.1225,
-4.1225,
0
],
[
6.18375,
-4.1225,
2.06125
]
] |
[
true,
true,
true
] |
AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
46,
46,
46,
46,
46,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4751946754853463016585879
|
4751946754853463016585879214109195419874918436406103849783398403305039270774046316433390337467338381691586475045386260554133731522435727865222928171094758
| 2025-04-16T18:35:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.111184
|
[
[
0.000139,
0.000062,
0.000047
],
[
-0.000069,
-0.000115,
0.000149
],
[
-0.000084,
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-0.000088
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[
0.0001,
0.000027,
0.000025
],
[
0.000006,
0.000076,
-0.000059
],
[
-0.000091,
-0.00001,
-0.000075
]
] |
[
[
-0.0006109164040460157,
0.0005605695245165952,
0.00010192173173029006
],
[
0.0005605695245165952,
-0.0006096884313745663,
0.00003745316647920297
],
[
0.00010192173173029006,
0.00003745316647920297,
-0.0009240494352655814
]
] | true
| null | null | null | null | null | 0.0002
| 0.000135
| null |
CO_1079920160469469838327894
|
10799201604694698383278940936203468967716658919604751305965865831594974483180975300898232603059220559297260931855672365454637052919499741367525738211432973
|
8437642701824054547133238873043861633292034882669195062419368190384613088139331725428169950713856187781482009332214447053884507537588738523567919288951904
|
[
[
0.001811687809853,
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4.053180017165526
],
[
2.000177801111726,
4.018380196171426,
-2.026496323231513
],
[
-4.03192349644226,
4.03284756632867,
-0.0026286154993305
]
] |
[
[
1.96352121,
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2.02689351
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[
-0.00407652,
2.01102869,
2.02615699
],
[
0.02860075,
4.02452252,
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[
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[
-2.02003805,
4.02746436,
2.02485769
],
[
-2.05143507,
6.03178064,
-0.00220013
]
] |
[
true,
true,
true
] |
Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
] |
[
0.5,
0.5
] |
[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_3"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4756374031065530910199659
|
4756374031065530910199659219560143081546481638050751995509185246314822448986167536098412695649664990692589677505635948361653465364049061062852664124974522
| 2025-04-16T22:03:29
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -24.149501
|
[
[
0.002694,
-0.004014,
0.000733
],
[
-0.000001,
0.000001,
0
],
[
-0.002692,
0.004012,
-0.000732
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[
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| null | null | null | null | null | 0.005325
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| null |
CO_6631728867454809796517933
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[
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true
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Ag3Pd3
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
47,
47,
47,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_22"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1023962016207484304679195
|
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| 2025-04-16T15:42:51
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -33.381988
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[
0,
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0
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[
0,
0,
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] | true
| null | null | null | null | null | 0.42496
| 0.148655
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CO_1029595534258952290828744
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[
true,
true,
true
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AgPd6
|
AgPd6
|
A6B
|
[
"Ag",
"Pd"
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[
0.14285714285714285,
0.8571428571428571
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[
46,
46,
46,
46,
46,
46,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_99"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1067204257541345732730222
|
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| 2025-04-16T21:27:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.573998
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[
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[
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[
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[
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[
0.0002519274574147757,
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0.0004692148894350197
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| null | null | null | null | null | 0.000704
| 0.000344
| null |
CO_4291166047040048627938374
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[
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
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[
0.6666666666666666,
0.3333333333333333
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[
47,
47,
47,
47,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_59"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1066607078578834859805969
|
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| 2025-04-16T17:30:38
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.366496
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[
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0.100816,
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0
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[
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[
0,
0,
0
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[
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0.11864214908165746
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[
0.20291707700944892,
0.11864214908165746,
-8.624938690041974
]
] | true
| null | null | null | null | null | 0.207301
| 0.116955
| null |
CO_1242762606980608085767855
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|
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|
[
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[
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4.1225,
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[
6.18375,
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4.1225
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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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[
2.06125,
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0
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[
4.1225,
2.06125,
2.06125
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[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
] |
[
0.16666666666666666,
0.8333333333333334
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[
46,
46,
46,
46,
46,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_699"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1024012018128625828120806
|
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| 2025-04-16T16:51:35
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.693383
|
[
[
0,
0,
0.330485
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[
0,
0,
-0.382143
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[
0,
0,
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[
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[
0,
0,
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[
0,
0,
0.008085
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[
0,
0,
0.424342
]
] |
[
[
0.6697873884677814,
0,
0
],
[
0,
0.6697873884677814,
0
],
[
0,
0,
0.7530002536185044
]
] | true
| null | null | null | null | null | 0.424342
| 0.234067
| null |
CO_9180298068986778765441382
|
9180298068986778765441382943959495432201798028243500732846367445302736050485167082669300544016938325478470123468529339534439836277999729242130938088499922
|
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|
[
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0
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[
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0,
14.118500000009998
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[
2.01692857143,
-2.01692857143,
0
]
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[
[
0,
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0
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[
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0,
2.01692857
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[
2.01692857,
0,
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[
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[
2.01692857,
0,
10.08464286
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[
4.03385714,
0,
12.10157143
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] |
[
true,
true,
true
] |
Ag4Pd3
|
Ag4Pd3
|
A4B3
|
[
"Ag",
"Pd"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
46,
46,
46,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_197"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1067124341128925255939229
|
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| 2025-04-16T20:29:44
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.026025
|
[
[
-0.006669,
0.006669,
0.177627
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[
0,
0,
0
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[
0.006669,
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0
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[
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[
0.006669,
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[
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0.145922,
0
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[
0,
0,
0.022843
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[
0,
0,
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]
] |
[
[
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0
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[
-0.5271501531773444,
-1.219368858274677,
0
],
[
0,
0,
-0.46069016366956234
]
] | true
| null | null | null | null | null | 0.206365
| 0.129992
| null |
CO_2522789907029450080439274
|
252278990702945008043927429872022748514999443680614456530166848048657876986496466125989772112546336411109597661308502176386658026259589644728069013663499
|
7347271871975060900727938357447528658164895263471934043898471687532993094597878308822028018616411624264012731259747018635917821097023107286658686884236253
|
[
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0
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[
1.994333333335,
-3.98866666667,
5.983000000005
],
[
3.98866666667,
-1.994333333335,
-5.983000000005
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] |
[
[
0,
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0
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[
1.99433333,
2e-8,
1.99433331
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[
1.99433333,
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3.98866669
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[
3.98866669,
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[
3.98866667,
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[
1.99433331,
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0
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[
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1.99433337
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[
3.98866669,
-3.98866669,
0
],
[
1.99433331,
0,
-1.99433331
]
] |
[
true,
true,
true
] |
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_26"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1067473043891820661422455
|
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| 2025-04-16T17:55:11
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -10.779518
|
[
[
0,
0,
0
],
[
-0.180292,
0.180292,
-0.180292
],
[
0.180292,
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0.180292
]
] |
[
[
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0.05743488025144973,
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],
[
0.05743488025144973,
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0.05743488025144973
],
[
-0.05743488025144973,
0.05743488025144973,
-0.6505152110037209
]
] | true
| null | null | null | null | null | 0.312275
| 0.208183
| null |
CO_9024006696633157786257236
|
9024006696633157786257236326278478689299924147106124673654552976254552178884475508209413085762360470323083807922556975968404396339659318040762341258544508
|
9024006696633157786257236326278478689299924147106124673654552976254552178884475508209413085762360470323083807922556975968404396339659318040762341258544508
|
[
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[
0,
2.043,
2.043
],
[
4.086,
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4.086
]
] |
[
[
0,
0,
0
],
[
2.04299998,
2e-8,
2.043
],
[
4.08600002,
-2.04300002,
2.043
]
] |
[
true,
true,
true
] |
Ag2Pd
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
46,
47,
47
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_728"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1067429290875060767633446
|
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| 2025-04-16T17:20:39
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.058422
|
[
[
0.141966,
0,
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CO_6954052566328313569028362
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Ag4Pd4
|
AgPd
|
AB
|
[
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[
0.5,
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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_622"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_1023646854094697665530286
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| 2025-04-16T18:08:39
|
DS_y5m3hunroa7x_0
| 1
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VASP
| null | -40.147522
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true,
true
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Ag5Pd5
|
AgPd
|
AB
|
[
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[
0.5,
0.5
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[
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46,
46,
46,
46,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_199"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1023887423362124802616509
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| 2025-04-17T18:37:27
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.002322
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| null | null | null | null | null | 0.164911
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CO_1503643138485608998392750
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true
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Ag3Pd3
|
AgPd
|
AB
|
[
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[
0.5,
0.5
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[
46,
46,
46,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
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[
"bcc_753"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_4771079810554254359396080
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| 2025-04-16T21:28:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.191014
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0
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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 | 0.442523
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CO_7230760835428137443292207
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[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
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[
0.625,
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
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[
"fcc_367"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4768226516684398014462844
|
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| 2025-04-16T15:41:03
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.875324
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[
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[
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0.00022334832387448713,
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| null | null | null | null | null | 0.001046
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CO_1220455288099039577766414
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[
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[
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[
true,
true,
true
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AgPd5
|
AgPd5
|
A5B
|
[
"Ag",
"Pd"
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[
0.16666666666666666,
0.8333333333333334
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[
47,
46,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_13"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4775077961240143412860870
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| 2025-04-16T16:32:13
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.136203
|
[
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0.022017,
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[
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[
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[
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0.08529661424826154,
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| null | null | null | null | null | 0.132427
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| null |
CO_5898027617766812164970446
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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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[
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] |
[
true,
true,
true
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Ag6Pd2
|
Ag3Pd
|
A3B
|
[
"Ag",
"Pd"
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[
0.75,
0.25
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[
46,
46,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_671"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_4775385320581844991639252
|
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| 2025-04-16T21:27:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.822803
|
[
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0.09087,
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0.172385
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[
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[
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[
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[
0.097912,
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[
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[
0.035615552586780896,
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6.5851426725555
]
] | true
| null | null | null | null | null | 0.259762
| 0.244043
| null |
CO_5040867378074110118918243
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[
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[
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[
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[
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[
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5.992125
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[
1.997375,
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0
],
[
3.99475,
-1.997375,
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_643"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4782918020015359523075965
|
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| 2025-04-16T16:09:21
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.925715
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[
[
0,
0.091663,
0.091663
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[
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0.005708,
0
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[
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[
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0,
0.182367
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[
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0
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[
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[
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0.008710209280392667
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[
0.008710209280392667,
0.008710209280392667,
-24.422891335188762
]
] | true
| null | null | null | null | null | 0.257906
| 0.13187
| null |
CO_6175681186066525086293705
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[
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[
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[
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[
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3.70128902
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[
0,
0,
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[
true,
true,
true
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Ag3Pd6
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
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[
0.3333333333333333,
0.6666666666666666
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[
46,
46,
46,
46,
46,
46,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_11"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4759614790415315440020472
|
4759614790415315440020472347541185321808650764399133692747251941913731510613872890731256828422672161493249317212264843876234321659425931818885893876225422
| 2025-04-16T20:58:52
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -37.288638
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[
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0.237639,
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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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0
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[
0.049524,
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0
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[
[
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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
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306966487009028622697984878993362865613543663883451207584332449429317997238116885417956684403674587252457429998097429727927513815534916896416557366760404
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[
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0,
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[
0,
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[
6.0559999999950005,
2.018666666665,
0
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[
[
0,
0,
0
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[
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0,
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[
4.03733335,
2e-8,
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[
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[
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[
2.01866665,
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2.01866667
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[
4.03733335,
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4.03733335
]
] |
[
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_731"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4764382683871159279527812
|
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| 2025-04-16T21:51:00
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -14.243628
|
[
[
0.028233,
-0.135818,
-0.028233
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[
0,
0,
0
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[
-0.028233,
0.135818,
0.028233
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[
0,
0,
0
]
] |
[
[
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[
0.012443564532448586,
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-0.012443564532448586
],
[
0.16117066456002804,
-0.012443564532448586,
-11.276652372204397
]
] | true
| null | null | null | null | null | 0.141565
| 0.070783
| null |
CO_1158292724025833034239977
|
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|
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|
[
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1.8790855,
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[
1.8790855,
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5.6372564999999994
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[
7.516342,
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7.516342
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[
[
0,
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0
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[
1.8790855,
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1.8790855
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[
3.758171,
-3.758171,
3.758171
],
[
5.6372565,
-5.6372565,
5.6372565
]
] |
[
true,
true,
true
] |
AgPd3
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
] |
[
46,
46,
46,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_21"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4766987708252384841786499
|
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| 2025-04-16T18:01:58
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -40.166456
|
[
[
0.099669,
-0.098689,
0.045651
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[
-0.133053,
-0.097046,
-0.038304
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[
0.133053,
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0.038304
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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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[
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[
0.097758,
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[
-0.097758,
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[
0.074772,
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0.01151
]
] |
[
[
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[
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-0.0594060834026961
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[
-0.009185706575122111,
-0.0594060834026961,
-1.5293419134158777
]
] | true
| null | null | null | null | null | 0.169081
| 0.111679
| null |
CO_8977910388935185404582252
|
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|
5120703787952682420164316842122720810853196201301226722623792612073424107596178937912385128506148689795607229001987169292221676172187552915457380383382478
|
[
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2.02475
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[
4.0495,
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0
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[
2.02475,
0,
6.07425
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[
[
0,
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0
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[
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4.0495
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[
0,
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2.02475,
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4.0495
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6.07425
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[
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[
2.02475,
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2.02475
],
[
4.0495,
-4.0495,
4.0495
]
] |
[
true,
true,
true
] |
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_179"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4784181493247081944837123
|
4784181493247081944837123580443750038855186452513101214283735820807036286144428790611378841476509266788921913215562995866168815353047183400546937391071595
| 2025-04-16T19:00:55
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -28.837919
|
[
[
-0.000015,
0.00004,
0.000078
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[
0.000017,
0.000006,
0.000158
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[
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[
0.000061,
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[
0.000014,
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-0.00012
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[
-0.000031,
0.000026,
0.000021
]
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[
[
0.0009685871139843563,
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[
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-0.00024346358877189858
],
[
-0.001100853390576782,
-0.00024346358877189858,
0.0007028840627765631
]
] | true
| null | null | null | null | null | 0.0002
| 0.000118
| null |
CO_6314589622272451610502423
|
6314589622272451610502423999591372971390202983849163668311936584825008640653285964803566583180434419103684515987076165612888133188165059387226806851850776
|
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|
[
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0.0001265073016842,
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3.948788285600455
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[
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[
-3.986051109414205,
3.944862730232381,
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[
[
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[
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1.98939947,
1.97436723
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[
0.01346809,
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0.00003572
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[
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0.0000465
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[
-1.98203107,
3.9297162,
1.97459915
],
[
-1.97959118,
5.9305831,
-0.00001226
]
] |
[
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_46"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4784192494932297278981874
|
47841924949322972789818740623671994048739226776757740984183739136462204418148630643214891693831278401347046339426744159507461022247368355161778984709846
| 2025-04-16T18:57:59
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -33.396459
|
[
[
0.056752,
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0.239876
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[
0.128283,
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-0.158024
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[
0.09201,
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0.061426
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[
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[
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0.128283,
0.158024
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[
-0.056752,
0.056752,
-0.239876
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[
0,
0,
0
]
] |
[
[
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[
-0.13145361774316056,
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0.023499045267119115
],
[
-0.023499045267119115,
0.023499045267119115,
-10.185403872964322
]
] | true
| null | null | null | null | null | 0.252947
| 0.182123
| null |
CO_1034383509526955105547964
|
10343835095269551055479645514672270646318459824644917312802124683520876708038382114339113613779916334214834864826302764332922606428341742316378698038611658
|
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|
[
[
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0
],
[
2.063857142855,
0,
6.191571428565
],
[
4.12771428571,
-4.12771428571,
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]
] |
[
[
0,
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0
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[
2.06385714,
0,
2.06385714
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[
4.12771429,
0,
4.12771429
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[
4.12771429,
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[
4.12771429,
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[
4.12771429,
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-2.06385714
],
[
6.19157143,
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0
]
] |
[
true,
true,
true
] |
AgPd6
|
AgPd6
|
A6B
|
[
"Ag",
"Pd"
] |
[
0.14285714285714285,
0.8571428571428571
] |
[
46,
46,
46,
46,
46,
46,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_96"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4790156922032828869406542
|
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| 2025-04-16T18:49:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.67843
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0.06135287210201936,
7.371936115926436
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| null | null | null | null | null | 0.118252
| 0.043958
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CO_5480981586190343962398650
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[
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Ag5Pd
|
Ag5Pd
|
A5B
|
[
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[
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[
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47,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_88"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1069427363457147899558849
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| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.664936
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0.07747055849451162
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| null | null | null | null | null | 0.014943
| 0.012376
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CO_4003564094586275863964203
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
"Ag",
"Pd"
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[
0.6666666666666666,
0.3333333333333333
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[
47,
47,
47,
47,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"unrelaxed_57"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1068537683372616131184696
|
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| 2025-04-16T17:44:15
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.621205
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0
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[
0,
0,
-0.6488634664492761
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] | true
| null | null | null | null | null | 0.335934
| 0.162131
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CO_8659340029363037155426635
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[
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[
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[
true,
true,
true
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Ag2Pd5
|
Ag2Pd5
|
A5B2
|
[
"Ag",
"Pd"
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[
0.2857142857142857,
0.7142857142857143
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[
46,
46,
46,
46,
46,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_114"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1071647816350515032029690
|
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| 2025-04-16T21:51:46
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.468704
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[
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0.170487,
0,
0
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0.101616,
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0
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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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[
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0,
0
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[
0,
-12.582834764616168,
0
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[
0,
0,
-12.582834764616168
]
] | true
| null | null | null | null | null | 0.170487
| 0.110648
| null |
CO_9150041156783746941822275
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[
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[
0,
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0
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[
8.26325,
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2.0658125
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[
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0
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[
4.131625,
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[
6.1974375,
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0
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[
true,
true,
true
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AgPd7
|
AgPd7
|
A7B
|
[
"Ag",
"Pd"
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[
0.125,
0.875
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[
46,
46,
46,
46,
46,
46,
46,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_481"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1069396233767102598619847
|
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| 2025-04-16T21:37:22
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.805751
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[
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0.005409,
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0.041832
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0.005409,
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[
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0
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[
0.095883,
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[
0.160716,
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[
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[
0.0434802495526179,
-0.0434802495526179,
-1.7736079940419134
]
] | true
| null | null | null | null | null | 0.227552
| 0.129801
| null |
CO_2778287671756584869330341
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|
[
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0
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[
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[
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[
-4.11033331,
4.11033333,
4.11033335
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[
true,
true,
true
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Ag7Pd2
|
Ag7Pd2
|
A7B2
|
[
"Ag",
"Pd"
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[
0.7777777777777778,
0.2222222222222222
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[
46,
46,
47,
47,
47,
47,
47,
47,
47
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_6"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1069930106199527449477559
|
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| 2025-04-16T17:18:32
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.443396
|
[
[
0.359583,
0,
0
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[
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0
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[
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[
0.15701,
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0
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[
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0,
0
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[
0.15701,
0,
0
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[
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0,
0
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[
0,
-1.4124241977193028,
0
],
[
0,
0,
-1.4124241977193028
]
] | true
| null | null | null | null | null | 0.369504
| 0.260777
| null |
CO_5579390770768341295322735
|
5579390770768341295322735424386857433784879834153774921473455196358346559019792564731689033337850175174488493679166257643534558861496055944483444146371147
|
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|
[
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[
0,
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[
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0,
0
]
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[
[
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0
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[
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[
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[
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2.0110625,
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[
4.022125,
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[
6.0331875,
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0
]
] |
[
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_612"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1068388880041152719455493
|
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| 2025-04-16T17:14:08
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.485763
|
[
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0.089792,
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[
0,
0,
0
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[
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[
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[
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[
0.071549,
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[
-0.071549,
0.071549,
0.014586
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[
[
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[
0.08223966412375025,
-0.08223885188015397,
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]
] | true
| null | null | null | null | null | 0.237777
| 0.085002
| null |
CO_1165859178573077249174964
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|
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|
[
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[
6.0331875,
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[
[
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[
0,
2.0110625,
2.0110625
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[
4.022125,
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2.0110625
]
] |
[
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_586"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1069588271278797752395551
|
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| 2025-04-16T21:43:16
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -36.84001
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[
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0
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0.072663,
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0
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0
],
[
0,
0,
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]
] | true
| null | null | null | null | null | 0.316207
| 0.139126
| null |
CO_1038436060995048752686934
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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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0
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0
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[
5.992125,
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1.997375
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[
7.9895,
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1.997375
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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_282"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_4512301570185363134657493
|
4512301570185363134657493042777684106937794451211705764816016747637369308296218230691118383727116644365889542851779820859612912891456871346425093594944443
| 2025-04-16T16:51:20
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.862932
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[
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0.121472
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0
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[
0,
0,
0
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[
0.231307,
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0.231307
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[
[
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[
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-0.20277315152050945
],
[
0.20277315152050945,
-0.20277315152050945,
-1.6053145973672895
]
] | true
| null | null | null | null | null | 0.400635
| 0.213081
| null |
CO_7204291203937332114934918
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|
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|
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0
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[
0,
2.02475,
2.02475
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[
10.123750000000001,
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10.123750000000001
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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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8.099
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[
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8.099
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[
10.12375,
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10.12375
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] |
[
true,
true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
"Ag",
"Pd"
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[
0.5,
0.5
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[
46,
46,
46,
46,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_379"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4499518828037375465662984
|
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| 2025-04-16T20:24:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -38.513116
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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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[
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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,
-12.550324944927741,
0
],
[
0,
0,
-12.550324944927741
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2645448281919789223192003
|
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|
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[
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[
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4.131625,
0
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[
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0,
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[
[
0,
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0
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[
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[
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2.0658125,
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0
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[
2.0658125,
0,
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[
4.131625,
4.131625,
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]
] |
[
true,
true,
true
] |
AgPd7
|
AgPd7
|
A7B
|
[
"Ag",
"Pd"
] |
[
0.125,
0.875
] |
[
46,
46,
46,
46,
46,
46,
46,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_688"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1070665750947498780039319
|
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| 2025-04-16T21:14:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.157461
|
[
[
0.106118,
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0.122649
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[
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[
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[
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[
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[
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[
0.088251,
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0.103502
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[
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[
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0.09678885244213505
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[
0.033359916562591276,
0.09678885244213505,
-1.3951406572802667
]
] | true
| null | null | null | null | null | 0.285881
| 0.18921
| null |
CO_5647759417447328543213847
|
5647759417447328543213847789958344345701346142820465984922982900208825271146886514066466518626206268529265219919319062562889965799861144412456743924534287
|
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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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0
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[
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2.02475
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[
4.0495,
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4.0495
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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_352"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5020283369136358872101436
|
5020283369136358872101436477606157028137673402704292283919718552351494259562829919004286004408042233758782601544769343884431588831741964683991823061780898
| 2025-04-17T18:06:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.378964
|
[
[
0.000106,
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[
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[
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[
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[
0.000281,
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[
-0.000274,
0.000002,
0.00003
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[
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[
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0.00010411711899825765
],
[
0.00021002936073786455,
0.00010411711899825765,
0.00020404561826670032
]
] | true
| null | null | null | null | null | 0.000283
| 0.000188
| null |
CO_6771345675362882353113739
|
67713456753628823531137397814586908653834561732539921256844720704192775276750753586015857125806737800853008761530603580294794637974885805868931117251524
|
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|
[
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[
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[
0.0009363943853924,
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[
[
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[
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3.99329182
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[
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[
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[
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5.98291311,
5.98836179
],
[
-6.0694693,
6.0664893,
8.06513863
]
] |
[
true,
true,
true
] |
Ag2Pd4
|
AgPd2
|
A2B
|
[
"Ag",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
47,
47,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_38"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5006386509595577807469906
|
5006386509595577807469906451491296243105199848232135855711681944780192024057377877321959889532737362276869805476081199312290170834418925051002552545302204
| 2025-04-16T17:03:14
|
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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[
0,
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0
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[
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[
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0.093367
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[
0.093367,
-0.182732,
-0.093367
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[
0.058969,
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]
] |
[
[
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0.1483976752863594,
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[
0.1483976752863594,
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-0.1483976752863594
],
[
-0.19400316627620065,
-0.1483976752863594,
-10.492531018501007
]
] | true
| null | null | null | null | null | 0.225446
| 0.145945
| null |
CO_1181757218666866721371831
|
11817572186668667213718315265889647637078447639326468852541379291988647491693375053445120282179095663536768203832680451532692583645003117560235125160261390
|
5607824781238436156114384203834529306774010631989369845553323687414260461275505135573049478299009137555809722095605033327616323715288477263442547340351967
|
[
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1.7206295,
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[
1.7206295,
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5.1618885
],
[
12.044406500000001,
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12.044406500000001
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] |
[
[
0,
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0
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[
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[
1.72062947,
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[
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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/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1025942816890486875246945
|
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| 2025-04-17T18:26:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.626689
|
[
[
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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[
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[
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[
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[
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| null | null | null | null | null | 0.192709
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CO_6977433367971798328642920
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[
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true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
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[
0.625,
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[
46,
46,
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47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_686"
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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_5011441006365267676830957
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| 2025-04-16T18:32:26
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.616219
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| null | null | null | null | null | 0.173554
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[
true,
true,
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_139"
] | 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_5014306997353575681887571
|
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| 2025-04-16T21:22:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.243188
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[
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0
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9.1549951050075
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| null | null | null | null | null | 0.237373
| 0.168045
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CO_4696092514278525137967046
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[
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[
5.95692857,
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0
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[
true,
true,
true
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Ag6Pd
|
Ag6Pd
|
A6B
|
[
"Ag",
"Pd"
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[
0.8571428571428571,
0.14285714285714285
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[
46,
47,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_251"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1073621761829858369852959
|
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| 2025-04-16T16:55:04
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -14.219498
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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,
0.273623,
0
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[
0,
0,
0
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0,
0
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[
0,
-11.303804256518067,
0
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[
0,
0,
-11.19572480876991
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] | true
| null | null | null | null | null | 0.273623
| 0.136812
| null |
CO_1220562160052948397106095
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0
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[
0,
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[
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[
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[
3.758171,
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3.758171
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[
5.6372565,
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5.6372565
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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
] |
[
"bcc_37"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1074921497507823691735980
|
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| 2025-04-16T21:37:17
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.125883
|
[
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0.02754,
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[
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0.020834
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[
0.008206,
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0.182234
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[
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0.00020889322566775175
],
[
-0.00020889322566775175,
0.00020889322566775175,
-1.4629032986510446
]
] | true
| null | null | null | null | null | 0.259886
| 0.148838
| null |
CO_1338972408708355089558512
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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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[
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_392"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1073127904468301402941959
|
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| 2025-04-16T20:11:54
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.439113
|
[
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0.230648,
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0
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0.090198,
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0
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[
0.084522,
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0
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[
0.0865,
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[
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[
0.09924101266863336,
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0
],
[
0,
0,
-1.945466181731556
]
] | true
| null | null | null | null | null | 0.430719
| 0.230946
| null |
CO_8786585179424721888187799
|
8786585179424721888187799239478940616907762638998413164817778349917871794474454025907461852503015751776768982244797232165953255601863411943669529956605215
|
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|
[
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[
4.0276,
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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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[
4.0276,
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2.0138
],
[
6.0414,
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0
]
] |
[
true,
true,
true
] |
Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.4,
0.6
] |
[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_80"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1027308800951050565300032
|
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| 2025-04-16T15:23:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.953895
|
[
[
-0.000497,
0.000488,
0.000477
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[
0.004532,
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[
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0.000137
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[
0.000134,
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[
0.000665,
0.000193,
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[
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[
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0.04123969343172832
],
[
-0.03225992076895486,
0.04123969343172832,
0.017321928331740514
]
] | true
| null | null | null | null | null | 0.008358
| 0.003122
| null |
CO_3797832356592002269756913
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|
[
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[
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[
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[
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[
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4.06194503
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[
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[
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[
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8.23524228
],
[
-0.04204595,
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0.04261982
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] |
[
true,
true,
true
] |
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_43"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5049278929756719213841364
|
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| 2025-04-16T20:04:53
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -44.84022
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[
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0,
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0.023826
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0,
0,
0
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[
0,
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[
0,
0,
0
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[
0,
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0.063454
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[
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-1.2579735093183333
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| null | null | null | null | null | 0.19221
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| null |
CO_9801963116714209919716449
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[
2.00285,
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4.0057
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[
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[
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0,
2.00285
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[
0,
-2.00285,
6.00855
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] |
[
true,
true,
true
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Ag3Pd7
|
Ag3Pd7
|
A7B3
|
[
"Ag",
"Pd"
] |
[
0.3,
0.7
] |
[
46,
46,
46,
46,
46,
46,
46,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_122"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5033634243150282168618528
|
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| 2025-04-16T16:32:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.982253
|
[
[
0.139999,
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0.038868
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[
0,
0,
0
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[
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[
0,
0,
0
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[
0.123591,
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[
0.217267,
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[
0.29462,
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0.013366
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[
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0.16466827788285288,
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],
[
0.09691298336795044,
-0.09691298336795044,
-1.8803359696837512
]
] | true
| null | null | null | null | null | 0.41687
| 0.233457
| null |
CO_3758121577621166440520992
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|
[
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0
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[
0,
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[
6.139950000000001,
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[
[
0,
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0
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[
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0,
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[
2.04665,
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4.0933
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[
2.04665,
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0
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[
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2.04665
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[
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0
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[
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[
6.13995,
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[
6.13995,
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0
]
] |
[
true,
true,
true
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Ag7Pd3
|
Ag7Pd3
|
A7B3
|
[
"Ag",
"Pd"
] |
[
0.7,
0.3
] |
[
46,
46,
46,
47,
47,
47,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_163"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5043763493918328555876645
|
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| 2025-04-16T20:59:49
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.206253
|
[
[
0,
0,
0
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[
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0.196492,
0
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[
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0
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0
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[
0.124764,
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0
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[
0.196492,
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0
]
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[
[
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0
],
[
0.33887897429297037,
9.437292661058095,
0
],
[
0,
0,
9.04406107385994
]
] | true
| null | null | null | null | null | 0.277882
| 0.131193
| null |
CO_1045148181460392102756216
|
10451481814603921027562162677530293205674872480637025849982472336339121618344756717024204307403897885297329005968983913162894770221953080493347099532487160
|
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|
[
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0
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[
0,
0,
3.97128571429
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[
7.94257142858,
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1.985642857145
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[
[
0,
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0
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[
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0,
1.98564286
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[
3.97128571,
0,
3.97128571
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[
3.97128571,
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1.98564286
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[
5.95692857,
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3.97128571
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5.95692857,
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1.98564286
],
[
7.94257143,
-3.97128571,
3.97128571
]
] |
[
true,
true,
true
] |
Ag6Pd
|
Ag6Pd
|
A6B
|
[
"Ag",
"Pd"
] |
[
0.8571428571428571,
0.14285714285714285
] |
[
46,
47,
47,
47,
47,
47,
47
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_249"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5045041683947705718990225
|
5045041683947705718990225174789846233985480999135241916121511566373085493332503488919479375124973224798366570257072169949153675878543646969789708055220969
| 2025-04-16T22:04:30
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.510812
|
[
[
0.168703,
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0.168703
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[
0,
0,
0
],
[
-0.168703,
0.168703,
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[
0.006453,
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0.006453
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[
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0.006453,
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[
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0.015678,
-0.015678
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[
0,
0,
0
],
[
0.015678,
-0.015678,
0.015678
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] |
[
[
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0.3043517367455787
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[
-0.3043517367455787,
-1.417722462697863,
-0.3043517367455787
],
[
0.3043517367455787,
-0.3043517367455787,
-1.417722462697863
]
] | true
| null | null | null | null | null | 0.292202
| 0.082634
| null |
CO_4331391420477470783222635
|
4331391420477470783222635898392097757830755609017896453253589175752439406868976026615416689312595218015778842223016971432715019819086459366615908122736059
|
368948409626517286663165875140598118580699950257782656349262791003823142609630678790199863292064130264073203771245677417615511540111022940794378651402278
|
[
[
2.0110625,
2.0110625,
0
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[
0,
2.0110625,
2.0110625
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[
10.0553125,
-12.066375,
10.0553125
]
] |
[
[
0,
0,
0
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[
2.0110625,
0,
2.0110625
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[
4.022125,
0,
4.022125
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[
6.0331875,
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6.0331875
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[
8.04425,
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8.04425
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[
4.022125,
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4.022125
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[
8.04425,
-4.022125,
8.04425
],
[
10.0553125,
-8.04425,
10.0553125
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
] |
[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_335"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5045817177368376002531838
|
5045817177368376002531838034153860678049951958234060980517560934816126618636902891175077005121223179731148636816118020662999887420990803312890502456954775
| 2025-04-16T18:14:35
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -27.064548
|
[
[
-0.006173,
0.006173,
0
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[
0.006173,
-0.006173,
0
],
[
-0.083946,
0.083946,
0
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[
0.083946,
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0
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[
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0.189669,
0
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[
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0.111189,
0
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[
0.111189,
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0
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[
0.189669,
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0
]
] |
[
[
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0.2696386196111683,
0
],
[
0.2696386196111683,
-1.434924915111761,
0
],
[
0,
0,
-1.4311146803578167
]
] | true
| null | null | null | null | null | 0.268232
| 0.138231
| null |
CO_1299116152404154298480866
|
12991161524041542984808664395924974854784170458594818726961382306896050395928392018865794392735545191385137468887950338875435069629840029478974676274908938
|
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|
[
[
2.052125,
2.052125,
0
],
[
0,
0,
4.10425
],
[
8.2085,
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0
]
] |
[
[
0,
0,
0
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[
4.10425,
-2.052125,
2.052125
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[
2.052125,
0,
2.052125
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[
2.052125,
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0
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[
4.10425,
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0
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[
6.156375,
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2.052125
],
[
6.156375,
-6.156375,
0
],
[
8.2085,
-6.156375,
2.052125
]
] |
[
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_460"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5034620312695167885805540
|
503462031269516788580554099449080244887793616439264427001777043110732095906381551774915914725722094807046594409589964624322548273551643807198849015635800
| 2025-04-16T16:26:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -14.269453
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-11.33851835606117,
-0.029912261834550532,
0.029912261834550532
],
[
-0.029912261834550532,
-11.33851835606117,
0.029912261834550532
],
[
0.029912261834550532,
0.029912261834550532,
-11.33851835606117
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2231503909143297307291797
|
2231503909143297307291797766427029564896872597263174933097288441340635089223172578670778132220886260066459578050199089126972223688460249246615760992532496
|
12224902425557166646408091156669055135385830221339013264447791815259061989402884624959574146646309323475991996879197474099093365888373734987869712524658579
|
[
[
1.8790855,
1.8790855,
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],
[
-3.758171,
3.758171,
3.758171
],
[
3.758171,
-3.758171,
3.758171
]
] |
[
[
0,
0,
0
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[
1.8790855,
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1.8790855
],
[
-1.8790855,
1.8790855,
1.8790855
],
[
0,
0,
3.758171
]
] |
[
true,
true,
true
] |
AgPd3
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
] |
[
46,
46,
46,
47
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"bcc_352"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1075959837306380877553766
|
10759598373063808775537663180601138793209616484540094576648374777247511876478790755193904855035466509296516295619093535969364792566667264301722760964294341
| 2025-04-16T16:08:59
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.684092
|
[
[
0.065202,
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0
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[
0.007382,
0.006581,
0
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[
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0.065585,
0
],
[
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0.094421,
0
],
[
0.002922,
0.204811,
0
],
[
0.000386,
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0
],
[
0.078628,
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0
],
[
-0.007353,
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0
]
] |
[
[
-1.5375889418313933,
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0
],
[
-0.05083572700978613,
-1.4289763078280895,
0
],
[
0,
0,
-1.3469196506209422
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| null | null | null | null | null | 0.204832
| 0.107365
| null |
CO_1083626710182616203423020
|
10836267101826162034230202536836816706722619697203075517150769144794349427369981793661824764845788887074522933707300324191009316067957453162300348882466881
|
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true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
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[
0.625,
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_421"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1028440329759303616444466
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| 2025-04-16T18:35:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.461026
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0
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0.29491270015181087,
-0.29491270015181087,
-0.9848598918307117
]
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| null | null | null | null | null | 0.296938
| 0.106739
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CO_8233240355589376204988631
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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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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_724"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_1028477698487238566420256
|
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| 2025-04-16T16:29:45
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.517129
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[
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[
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0.102654,
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[
0.217971,
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0.213726
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[
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0.05614269303683143
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[
-0.05614269303683143,
0.05614269303683143,
-1.7401832580736072
]
] | true
| null | null | null | null | null | 0.375102
| 0.240508
| null |
CO_4424162791688715051506778
|
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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_418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1076106158018059307226423
|
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| 2025-04-16T20:47:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.658412
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[
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0,
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0.096151
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[
0,
0,
0
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[
0,
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[
0,
0,
0
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[
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0.099602
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[
0,
0,
0
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[
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[
-0.006923564414724422,
-0.11189549006767374,
2.5710360797410092
]
] | true
| null | null | null | null | null | 0.141471
| 0.069362
| null |
CO_7210832090595759862162567
|
7210832090595759862162567610435433441391794480689592764364033481437288815697563382872788922575168129546172896013614862113826053819542777362477633116153465
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[
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[
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0
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[
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0,
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[
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[
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[
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[
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0
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[
0,
2.0110625,
2.0110625
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] |
[
true,
true,
true
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Ag5Pd3
|
Ag5Pd3
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.625,
0.375
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[
46,
46,
46,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_664"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1028665069858170113863056
|
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| 2025-04-16T16:51:35
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -18.454714
|
[
[
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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[
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[
0.0010794061666656214,
-0.00038319313148246303,
-0.00023851012813466067
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9363689571565055379911320
|
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|
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|
[
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0.0036133295565781
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[
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[
[
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[
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[
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1.99300547
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[
-1.98940882,
1.98947879,
-0.00005039
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] |
[
true,
true,
true
] |
AgPd3
|
AgPd3
|
A3B
|
[
"Ag",
"Pd"
] |
[
0.25,
0.75
] |
[
47,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"relaxed_12"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5066393306053229489828414
|
5066393306053229489828414599929820069920240110085238136534436620006062157583885708807767998609849102051102754031795391123472270305387680210931435593345778
| 2025-04-16T18:41:25
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -34.55771
|
[
[
0,
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0.121092
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[
0,
0,
0
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[
0,
0.121092,
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[
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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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0.2595954901031405,
0.2595954901031405
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[
0.2595954901031405,
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0.30618659502958434
],
[
0.2595954901031405,
0.30618659502958434,
-1.2493362427522379
]
] | true
| null | null | null | null | null | 0.17125
| 0.078681
| null |
CO_3405444143980597058559435
|
3405444143980597058559435072092663690090251944123699410548256038546208305848709648314701765768903417627766390648735260530397424645625655904764509587358000
|
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|
[
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[
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0
],
[
-4.022125,
0,
4.022125
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[
[
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0,
0
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[
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[
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[
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0,
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[
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0
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[
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4.022125
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[
-4.022125,
4.022125,
4.022125
],
[
0,
2.0110625,
2.0110625
]
] |
[
true,
true,
true
] |
Ag3Pd5
|
Ag3Pd5
|
A5B3
|
[
"Ag",
"Pd"
] |
[
0.375,
0.625
] |
[
46,
46,
46,
46,
46,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_658"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5085573806980840302847104
|
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| 2025-04-16T16:33:14
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.257803
|
[
[
0.100234,
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0.430849
],
[
-0.100234,
0.100234,
-0.430849
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[
0,
0,
0
],
[
-0.016152,
0.016152,
0.1452
],
[
0.016152,
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-0.1452
]
] |
[
[
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[
-0.07302926194976615,
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-0.046267514555760225
],
[
0.046267514555760225,
-0.046267514555760225,
-0.5792673044928914
]
] | true
| null | null | null | null | null | 0.453569
| 0.240222
| null |
CO_9920970642399885684862807
|
9920970642399885684862807568563114570378205626717824102822111924490982548644750559131976453254341892706663276915765080210720382869583509333909439056288637
|
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|
[
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0
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[
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2.0138
],
[
0,
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6.041399999999999
]
] |
[
[
0,
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0
],
[
-2.0138,
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4.0276
],
[
0,
2.0138,
2.0138
],
[
-2.0138,
0,
6.0414
],
[
0,
0,
4.0276
]
] |
[
true,
true,
true
] |
Ag2Pd3
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.4,
0.6
] |
[
46,
46,
46,
47,
47
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_439"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1077074418929649811941571
|
10770744189296498119415711001165022249266321156811001169536311336491304903481950521001320211567058157243359238437274238863856687392085180317072461030281899
| 2025-04-16T15:45:10
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -31.421061
|
[
[
0.103576,
-0.103576,
0.252084
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[
0.020152,
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CO_8728303220803496915725347
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Ag2Pd5
|
Ag2Pd5
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A5B2
|
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[
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[
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| 3
|
[
1,
1,
1
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[
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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PO_1077156764307749430680527
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| 2025-04-17T18:26:41
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -39.128308
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CO_4577462500397921352969181
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true,
true
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Ag3Pd8
|
Ag3Pd8
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A8B3
|
[
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[
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[
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46,
46,
47,
47,
47
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| 2
| 3
|
[
1,
1,
1
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[
"bcc_359"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5088891352655791592540835
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| 2025-04-16T17:39:34
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -32.053562
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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 | 0.186836
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CO_1229721970773995327919045
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[
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true,
true
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Ag4Pd4
|
AgPd
|
AB
|
[
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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_679"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_5101537457466570864377651
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| 2025-04-16T19:56:50
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -21.549463
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[
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0.05719620240931059,
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2.894959659063744
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| null | null | null | null | null | 0.259495
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CO_7389657193307266148062863
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[
true,
true,
true
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Ag4Pd2
|
Ag2Pd
|
A2B
|
[
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[
0.6666666666666666,
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[
46,
46,
47,
47,
47,
47
] | 6
| 2
| 3
|
[
1,
1,
1
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[
"fcc_34"
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data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
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|
PO_5096816846789878050188229
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| 2025-04-16T17:08:59
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.319517
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[
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0.145553
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[
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[
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0.15795182838135685,
-4.54067981292115
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| null | null | null | null | null | 0.304168
| 0.228942
| null |
CO_8120039248071660466588227
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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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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_706"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_1077795391910189606743807
|
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| 2025-04-16T16:20:54
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -29.568626
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[
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[
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[
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[
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[
0.033756843861561095,
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2.2640648573974125
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| null | null | null | null | null | 0.401237
| 0.229176
| null |
CO_4416689413781074775267276
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[
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0
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[
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[
4.022125,
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[
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[
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4.022125
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[
0,
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6.0331875
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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_533"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1077466765005246753771287
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| 2025-04-16T20:10:06
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -26.374519
|
[
[
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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[
0.196996,
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0
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[
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0
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[
0.21713690894369755,
13.374536755165092,
0
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[
0,
0,
13.276962469348451
]
] | true
| null | null | null | null | null | 0.278594
| 0.110887
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CO_1135377632673508061095962
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[
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[
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[
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[
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[
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[
7.92866667,
-5.9465,
1.98216667
],
[
9.91083333,
-5.9465,
3.96433333
]
] |
[
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_15"
] | null |
data/MD/6961/MD_9868980965570439630836961.json
| null | null | null |
{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}
|
PO_5109921973422692798890095
|
5109921973422692798890095178034042661402621702662110122364738125633958796492704926566364254165037604668972745435726243527665188033543302149263371646482599
| 2025-04-16T20:17:40
|
DS_y5m3hunroa7x_0
| 1
|
VASP
| null | -42.485425
|
[
[
0.144149,
-0.144149,
0.254262
],
[
0.023018,
-0.023018,
-0.147244
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[
0,
0,
0
],
[
-0.023018,
0.023018,
0.147244
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[
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0.144149,
-0.254262
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[
0,
0,
0
],
[
-0.253002,
0.253002,
-0.011818
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[
0.012914,
-0.012914,
0.325571
],
[
-0.012914,
0.012914,
-0.325571
],
[
0.253002,
-0.253002,
0.011818
]
] |
[
[
-1.8958176403489235,
-0.17644953573004202,
-0.064179871516881
],
[
-0.17644953573004202,
-1.8958176403489235,
0.064179871516881
],
[
-0.064179871516881,
0.064179871516881,
-1.6424399320406298
]
] | true
| null | null | null | null | null | 0.357994
| 0.232154
| null |
CO_6630658547284820301949503
|
6630658547284820301949503109120922839829886504972187129529214963451692895658263260314392068234384600902632059038502644224170325033276525994880385217918229
|
2789429259158148251251150696870796514481536615146369770825894845330990395000817361294885458736809471049489780347443595516476837546293298119462367513049649
|
[
[
2.0138,
2.0138,
0
],
[
2.0138,
-2.0138,
8.0552
],
[
4.0276,
-4.0276,
-4.0276
]
] |
[
[
0,
0,
0
],
[
2.0138,
0,
2.0138
],
[
2.0138,
-2.0138,
4.0276
],
[
4.0276,
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6.0414
],
[
2.0138,
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0
],
[
4.0276,
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],
[
4.0276,
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2.0138
],
[
4.0276,
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4.0276
],
[
4.0276,
-4.0276,
0
],
[
6.0414,
-4.0276,
2.0138
]
] |
[
true,
true,
true
] |
Ag4Pd6
|
Ag2Pd3
|
A3B2
|
[
"Ag",
"Pd"
] |
[
0.4,
0.6
] |
[
46,
46,
46,
46,
46,
46,
47,
47,
47,
47
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"fcc_82"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|