elements
listlengths 1
8
| nsites
int32 1
392
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
22
| chemical_formula_descriptive
stringlengths 1
30
| nelements
int8 1
8
| dimension_types
listlengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
listlengths 3
3
| immutable_id
stringlengths 4
12
| cartesian_site_positions
listlengths 1
392
| species
stringlengths 138
1.12k
| species_at_sites
listlengths 1
392
| last_modified
stringdate 2011-05-12 00:00:00
2025-04-16 00:00:00
| elements_ratios
listlengths 1
8
| stress_tensor
listlengths 3
3
| energy
float64 -2,749.01
2.15
| energy_corrected
float64 -2,897.4
2.15
⌀ | forces
listlengths 1
392
| functional
stringclasses 1
value | cross_compatibility
bool 1
class | space_group_it_number
int32 1
230
| id
stringlengths 12
20
| relaxation_step
int32 0
731
| relaxation_number
int32 0
2
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.0035896,
0,
0
],
[
-2.0017948,
3.4672103,
0
],
[
0,
0,
4.44969622
]
] |
agm004129885
|
[
[
-2.001794818795588e-8,
2.311473544890701,
0.7415266126049653
],
[
2.001794820017948,
1.155736755109299,
2.9665855937088312
],
[
0,
0,
0.7415840581831655
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.25116634,
0,
0
],
[
0,
-0.25116634,
0
],
[
0,
0,
0.5580701
]
] | -8.776384
| -8.776384
|
[
[
0,
0,
0.00038246
],
[
0,
0,
-0.00189786
],
[
0,
0,
0.0015154
]
] |
pbe
| true
| 156
|
agm004129885-pbe-21
| 21
| 1
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.00075351,
0,
0
],
[
-2.00037675,
3.46475417,
0
],
[
0,
0,
4.46014668
]
] |
agm004129885
|
[
[
-1.667043436626159e-8,
2.309836124882514,
0.7435570296193513
],
[
2.000376776670435,
1.154918045117486,
2.9728163928502513
],
[
0,
0,
0.7437733021318644
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.20867686,
0,
0
],
[
0,
-0.20867686,
0
],
[
0,
0,
0.50906774
]
] | -8.776446
| -8.776446
|
[
[
0,
0,
-0.00062991
],
[
0,
0,
0.00007797
],
[
0,
0,
0.00055195
]
] |
pbe
| true
| 156
|
agm004129885-pbe-22
| 22
| 1
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99508132,
0,
0
],
[
-1.99754066,
3.45984192,
0
],
[
0,
0,
4.48104761
]
] |
agm004129885
|
[
[
-1.9975406662098294e-8,
2.3065612915328066,
0.7476205822600137
],
[
1.9975406799754067,
1.1532806284671935,
2.9852710499115296
],
[
0,
0,
0.7481559778284566
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.02419929,
0,
0
],
[
0,
-0.02419929,
0
],
[
0,
0,
0.20605397
]
] | -8.776526
| -8.776526
|
[
[
0,
0,
-0.00319599
],
[
0,
0,
0.00727728
],
[
0,
0,
-0.00408129
]
] |
pbe
| true
| 156
|
agm004129885-pbe-23
| 23
| 1
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99359364,
0,
0
],
[
-1.99679682,
3.45855354,
0
],
[
0,
0,
4.48652944
]
] |
agm004129885
|
[
[
-1.996796838987791e-8,
2.305702371528512,
0.7486865494599808
],
[
1.9967968399679683,
1.1528511684714882,
2.988537155152024
],
[
0,
0,
0.7493057802532896
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.0602208,
0,
0
],
[
0,
0.0602208,
0
],
[
0,
0,
0.05498257
]
] | -8.776527
| -8.776527
|
[
[
0,
0,
-0.00359088
],
[
0,
0,
0.00800235
],
[
0,
0,
-0.00441146
]
] |
pbe
| true
| 156
|
agm004129885-pbe-24
| 24
| 1
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.9941514,
0,
0
],
[
-1.9970757,
3.45903658,
0
],
[
0,
0,
4.48447421
]
] |
agm004129885
|
[
[
-1.9970757048071164e-8,
2.3060243981967887,
0.7482869454420149
],
[
1.997075719970757,
1.1530121818032113,
2.9873125839260077
],
[
0,
0,
0.7488747254767196
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.00421539,
0,
0
],
[
0,
0.00421539,
0
],
[
0,
0,
0.12713698
]
] | -8.776528
| -8.776528
|
[
[
0,
0,
-0.0038228
],
[
0,
0,
0.01007185
],
[
0,
0,
-0.00624905
]
] |
pbe
| true
| 156
|
agm004129885-pbe-25
| 25
| 1
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.9925837,
0,
0
],
[
-1.99629185,
3.45767891,
0
],
[
0,
0,
4.49225724
]
] |
agm004129885
|
[
[
-1.9962918651472705e-8,
2.3051192848589297,
0.7488424359433499
],
[
1.9962918699629189,
1.1525596251410701,
2.994469315732214
],
[
0,
0,
0.7489454883244355
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.07084343,
0,
0
],
[
0,
-0.07084343,
0
],
[
0,
0,
-0.24900973
]
] | -8.776542
| -8.776542
|
[
[
0,
0,
-0.00069222
],
[
0,
0,
0.00297212
],
[
0,
0,
-0.0022799
]
] |
pbe
| true
| 156
|
agm004129885-pbe-26
| 26
| 1
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99916906,
0,
0
],
[
-1.99958453,
3.463382,
0
],
[
0,
0,
4.38298135
]
] |
agm004129885
|
[
[
-1.9995845423892433e-8,
2.30892134487794,
0.7510673334974919
],
[
1.9995845499958453,
1.15446065512206,
2.916601686134097
],
[
0,
0,
0.7153123741982239
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.25332794,
0,
0
],
[
0,
4.25332794,
0
],
[
0,
0,
8.0444592
]
] | -8.767468
| -8.767468
|
[
[
0,
0,
-0.01169002
],
[
0,
0,
0.00986623
],
[
0,
0,
0.00182378
]
] |
pbe
| true
| 156
|
agm004129885-pbe-3
| 3
| 0
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.00245091,
0,
0
],
[
-2.00122545,
3.46622416,
0
],
[
0,
0,
4.44167479
]
] |
agm004129885
|
[
[
-1.6678921355151033e-8,
2.3108161182207474,
0.7602723239542326
],
[
2.0012254766789215,
1.1554080417792527,
2.9564979547753643
],
[
0,
0,
0.7249045556871518
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.35702833,
0,
0
],
[
0,
-1.35702833,
0
],
[
0,
0,
-0.7775154
]
] | -8.769414
| -8.769414
|
[
[
0,
0,
-0.01429467
],
[
0,
0,
0.00871946
],
[
0,
0,
0.00557521
]
] |
pbe
| true
| 156
|
agm004129885-pbe-4
| 4
| 0
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.002134,
0,
0
],
[
-2.001067,
3.46594972,
0
],
[
0,
0,
4.4360072
]
] |
agm004129885
|
[
[
-2.0010670231940253e-8,
2.3106331582198325,
0.7593833488208559
],
[
2.0010670200106704,
1.1553165617801675,
2.952645562263576
],
[
0,
0,
0.7239782889155679
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.83899059,
0,
0
],
[
0,
-0.83899059,
0
],
[
0,
0,
0.08211894
]
] | -8.769437
| -8.769437
|
[
[
0,
0,
-0.01343966
],
[
0,
0,
0.00765649
],
[
0,
0,
0.00578316
]
] |
pbe
| true
| 156
|
agm004129885-pbe-5
| 5
| 0
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.00070887,
0,
0
],
[
-2.00035444,
3.46471552,
0
],
[
0,
0,
4.43860746
]
] |
agm004129885
|
[
[
-2.333687798561357e-8,
2.3098103582157186,
0.7593068523785766
],
[
2.000354453336878,
1.1549051617842816,
2.954687642207116
],
[
0,
0,
0.7246129654143072
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.35756117,
0,
0
],
[
0,
-0.35756117,
0
],
[
0,
0,
-0.13900168
]
] | -8.769464
| -8.769464
|
[
[
0,
0,
-0.01463187
],
[
0,
0,
0.00791729
],
[
0,
0,
0.00671458
]
] |
pbe
| true
| 156
|
agm004129885-pbe-6
| 6
| 0
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99920905,
0,
0
],
[
-1.99960452,
3.46341663,
0
],
[
0,
0,
4.44134402
]
] |
agm004129885
|
[
[
-1.66627118769469e-8,
2.3089444315447225,
0.7592260420467423
],
[
1.9996045466627121,
1.154472198455278,
2.956836995011055
],
[
0,
0,
0.7252810717690832
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.14239222,
0,
0
],
[
0,
0.14239222,
0
],
[
0,
0,
-0.30304052
]
] | -8.769474
| -8.769474
|
[
[
0,
0,
-0.01412071
],
[
0,
0,
0.006843
],
[
0,
0,
0.00727771
]
] |
pbe
| true
| 156
|
agm004129885-pbe-7
| 7
| 0
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99915558,
0,
0
],
[
-1.99957779,
3.46337032,
0
],
[
0,
0,
4.44127053
]
] |
agm004129885
|
[
[
-1.9995777922332536e-8,
2.3089135582112346,
0.7584571753320545
],
[
1.999577809995778,
1.1544567617887656,
2.957169884868921
],
[
0,
0,
0.7256435142117291
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.16925363,
0,
0
],
[
0,
0.16925363,
0
],
[
0,
0,
-0.24044135
]
] | -8.769488
| -8.769488
|
[
[
0,
0,
-0.01222408
],
[
0,
0,
0.00446079
],
[
0,
0,
0.00776329
]
] |
pbe
| true
| 156
|
agm004129885-pbe-8
| 8
| 0
|
[
"Au",
"Be",
"Tl"
] | 3
|
ABC
|
AuBeTl
|
Be Tl Au
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99899517,
0,
0
],
[
-1.99949759,
3.46323141,
0
],
[
0,
0,
4.44105008
]
] |
agm004129885
|
[
[
-2.3328309062264907e-8,
2.3088209515441047,
0.756150728768616
],
[
1.9994976033283094,
1.1544104584558952,
2.958168580770232
],
[
0,
0,
0.7267308148716529
]
] |
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Be",
"Tl",
"Au"
] |
2024-04-27 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.27443709,
0,
0
],
[
0,
0.27443709,
0
],
[
0,
0,
-0.17076261
]
] | -8.769524
| -8.769524
|
[
[
0,
0,
-0.01033908
],
[
0,
0,
0.00052902
],
[
0,
0,
0.00981007
]
] |
pbe
| true
| 156
|
agm004129885-pbe-9
| 9
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.217196,
0,
0
],
[
-2.108598,
3.65219887,
0
],
[
0,
0,
4.081134
]
] |
agm004129903
|
[
[
0,
0,
0.6832839007613399
],
[
-2.1085980073110022e-8,
2.434799258840663,
0.68231516198376
],
[
2.1085980210859803,
1.217399611159337,
2.7155349372549
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.53069759,
0,
0
],
[
0,
-1.53069759,
0
],
[
0,
0,
-0.65616572
]
] | -17.193848
| -17.193848
|
[
[
0,
0,
-0.01850885
],
[
0,
0,
-0.01501891
],
[
0,
0,
0.03352776
]
] |
pbe
| true
| 156
|
agm004129903-pbe-0
| 0
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.2131234,
0,
0
],
[
-2.1065617,
3.64867189,
0
],
[
0,
0,
4.07944452
]
] |
agm004129903
|
[
[
0,
0,
0.6821084978889144
],
[
-2.1065617028526162e-8,
2.4324479388289064,
0.681308437229652
],
[
2.1065617210656167,
1.2162239511710937,
2.7160275848814335
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.26826066,
0,
0
],
[
0,
0.26826066,
0
],
[
0,
0,
0.6235141
]
] | -17.193976
| -17.193976
|
[
[
0,
0,
-0.01620481
],
[
0,
0,
-0.00852466
],
[
0,
0,
0.02472947
]
] |
pbe
| true
| 156
|
agm004129903-pbe-1
| 1
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21260203,
0,
0
],
[
-2.10630102,
3.64822038,
0
],
[
0,
0,
4.07922824
]
] |
agm004129903
|
[
[
0,
0,
0.681958034552368
],
[
-2.4396343611954308e-8,
2.4321469321607347,
0.6811795954273288
],
[
2.1063010343963438,
1.2160734478392654,
2.7160906508125855
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.62788122,
0,
0
],
[
0,
0.62788122,
0
],
[
0,
0,
1.02148964
]
] | -17.193977
| -17.193977
|
[
[
0,
0,
-0.01541149
],
[
0,
0,
-0.00961324
],
[
0,
0,
0.02502473
]
] |
pbe
| true
| 156
|
agm004129903-pbe-2
| 2
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21242543,
0,
0
],
[
-2.10621272,
3.64806744,
0
],
[
0,
0,
4.08113544
]
] |
agm004129903
|
[
[
0,
0,
0.6811003670907647
],
[
-2.439546054056052e-8,
2.432044972160225,
0.6806865807685031
],
[
2.10621273439546,
1.2160224678397753,
2.719348492140732
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.48550708,
0,
0
],
[
0,
0.48550708,
0
],
[
0,
0,
0.51131259
]
] | -17.194036
| -17.194036
|
[
[
0,
0,
-0.00564858
],
[
0,
0,
-0.00318546
],
[
0,
0,
0.00883403
]
] |
pbe
| true
| 156
|
agm004129903-pbe-3
| 3
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21231976,
0,
0
],
[
-2.10615988,
3.64797592,
0
],
[
0,
0,
4.08227668
]
] |
agm004129903
|
[
[
0,
0,
0.6805869623979
],
[
-2.106159890935544e-8,
2.4319839588265864,
0.6803914213449279
],
[
2.1061599010615986,
1.2159919611734136,
2.721298255434405
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.43121949,
0,
0
],
[
0,
0.43121949,
0
],
[
0,
0,
0.3300612
]
] | -17.19405
| -17.19405
|
[
[
0,
0,
-0.00109621
],
[
0,
0,
0.00094621
],
[
0,
0,
0.00015
]
] |
pbe
| true
| 156
|
agm004129903-pbe-4
| 4
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21229998,
0,
0
],
[
-2.10614999,
3.64795879,
0
],
[
0,
0,
4.08249028
]
] |
agm004129903
|
[
[
0,
0,
0.6804908721194672
],
[
-2.1061499877461642e-8,
2.4319725388265296,
0.680336186562758
],
[
2.1061500110614997,
1.2159862511734707,
2.7216632213177747
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.35440317,
0,
0
],
[
0,
0.35440317,
0
],
[
0,
0,
0.25016367
]
] | -17.194051
| -17.194051
|
[
[
0,
0,
-0.00164516
],
[
0,
0,
0.00023599
],
[
0,
0,
0.00140917
]
] |
pbe
| true
| 156
|
agm004129903-pbe-5
| 5
| 0
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21229998,
0,
0
],
[
-2.10614999,
3.64795879,
0
],
[
0,
0,
4.08249028
]
] |
agm004129903
|
[
[
0,
0,
0.6804908721194672
],
[
-2.1061499877461642e-8,
2.4319725388265296,
0.680336186562758
],
[
2.1061500110614997,
1.2159862511734707,
2.7216632213177747
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.77949934,
0,
0
],
[
0,
0.77949934,
0
],
[
0,
0,
0.58626555
]
] | -17.193649
| -17.193649
|
[
[
0,
0,
-0.0001973
],
[
0,
0,
0.00042047
],
[
0,
0,
-0.00022317
]
] |
pbe
| true
| 156
|
agm004129903-pbe-6
| 6
| 1
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.2143674,
0,
0
],
[
-2.1071837,
3.64974923,
0
],
[
0,
0,
4.08399728
]
] |
agm004129903
|
[
[
0,
0,
0.6807325510624848
],
[
-2.1071837164043927e-8,
2.433166165499164,
0.6806076215856895
],
[
2.1071837210718374,
1.2165830645008358,
2.722657107351826
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.80820478,
0,
0
],
[
0,
-0.80820478,
0
],
[
0,
0,
-0.59302469
]
] | -17.193652
| -17.193652
|
[
[
0,
0,
-0.00005284
],
[
0,
0,
-0.00004158
],
[
0,
0,
0.00009442
]
] |
pbe
| true
| 156
|
agm004129903-pbe-7
| 7
| 1
|
[
"Cu",
"Fe",
"La"
] | 3
|
ABC
|
CuFeLa
|
La Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21345577,
0,
0
],
[
-2.10672788,
3.64895973,
0
],
[
0,
0,
4.08333276
]
] |
agm004129903
|
[
[
0,
0,
0.6806259927678745
],
[
-1.773394564530406e-8,
2.4326398321631992,
0.6804879352872588
],
[
2.106727907733946,
1.2163198978368008,
2.7222188319448666
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La"
] |
2024-04-25 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.22512403,
0,
0
],
[
0,
-0.22512403,
0
],
[
0,
0,
-0.08901528
]
] | -17.193662
| -17.193662
|
[
[
0,
0,
0.00013055
],
[
0,
0,
-0.00020925
],
[
0,
0,
0.0000787
]
] |
pbe
| true
| 156
|
agm004129903-pbe-8
| 8
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.601471,
0,
0
],
[
2.37338087,
5.07380928,
0
],
[
-3.98742523,
-2.53690419,
3.00683131
]
] |
agm004129928
|
[
[
3.987425935,
2.53690464,
0
],
[
2.800735852500001,
2.2499999996483666e-7,
1.503415655
],
[
0,
0,
0
],
[
1.1866907875000001,
2.5369048650000003,
1.503415655
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
18.24769806,
-3.26778708,
0.00000549
],
[
-3.26778708,
21.30485015,
0.00000349
],
[
0.00000549,
0.00000349,
23.38392219
]
] | -21.424819
| -21.424819
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-0
| 0
| 0
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66722408,
-0.01177502,
2e-8
],
[
2.39057508,
5.13835754,
2e-8
],
[
-4.02889885,
-2.5632908,
3.05206189
]
] |
agm004129928
|
[
[
4.02889958,
2.56329126,
2e-8
],
[
2.8336124050000007,
-0.005887279999999828,
1.5260309650000001
],
[
0,
0,
0
],
[
1.1952879050000003,
2.569179,
1.5260309650000001
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.07919893,
-0.19005021,
-1.9e-7
],
[
-0.19005021,
-0.90139898,
-1.2e-7
],
[
-1.9e-7,
-1.2e-7,
-0.78048477
]
] | -21.445839
| -21.445839
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-1
| 1
| 0
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66546192,
-0.01121253,
2e-8
],
[
2.39033795,
5.13652305,
2e-8
],
[
-4.02789921,
-2.5626548,
3.05064139
]
] |
agm004129928
|
[
[
4.027899935000001,
2.56265526,
2e-8
],
[
2.8327313225000004,
-0.005606034999999787,
1.525320715
],
[
0,
0,
0
],
[
1.1951693374999999,
2.568261755,
1.525320715
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.71629713,
-0.26932485,
-7e-8
],
[
-0.26932485,
-0.46433242,
-5e-8
],
[
-7e-8,
-5e-8,
-0.29298117
]
] | -21.45195
| -21.45195
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-10
| 10
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66481646,
-0.0112204,
2e-8
],
[
2.39005733,
5.13594172,
2e-8
],
[
-4.02743617,
-2.5623602,
3.05030156
]
] |
agm004129928
|
[
[
4.027436895,
2.56236066,
2e-8
],
[
2.8324085925,
-0.005609970000000075,
1.5251508
],
[
0,
0,
0
],
[
1.1950290275000004,
2.5679710900000003,
1.5251508
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.55862177,
-0.28567098,
-3e-8
],
[
-0.28567098,
-0.29136457,
-2e-8
],
[
-3e-8,
-2e-8,
-0.10961333
]
] | -21.451959
| -21.451959
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-11
| 11
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66449373,
-0.01122434,
2e-8
],
[
2.38991702,
5.13565106,
2e-8
],
[
-4.02720465,
-2.5622129,
3.05013164
]
] |
agm004129928
|
[
[
4.027205375,
2.56221336,
2e-8
],
[
2.8322472275,
-0.005611940000000093,
1.5250658400000001
],
[
0,
0,
0
],
[
1.1949588725,
2.56782576,
1.5250658400000001
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.31819893,
-0.27737997,
3e-8
],
[
-0.27737997,
-0.05869832,
2e-8
],
[
3e-8,
2e-8,
0.11777818
]
] | -21.451963
| -21.451963
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-12
| 12
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66449373,
-0.01122434,
2e-8
],
[
2.38991702,
5.13565106,
2e-8
],
[
-4.02720465,
-2.5622129,
3.05013164
]
] |
agm004129928
|
[
[
4.027205375,
2.56221336,
2e-8
],
[
2.8322472275,
-0.005611940000000093,
1.5250658400000001
],
[
0,
0,
0
],
[
1.1949588725,
2.56782576,
1.5250658400000001
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.47216987,
-0.29014699,
-1e-8
],
[
-0.29014699,
-0.20072517,
0
],
[
-1e-8,
0,
-0.01612608
]
] | -21.451995
| -21.451995
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-13
| 13
| 2
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66270779,
-0.01232163,
2e-8
],
[
2.38816638,
5.13449829,
2e-8
],
[
-4.02543636,
-2.56108787,
3.05009875
]
] |
agm004129928
|
[
[
4.025437085,
2.56108833,
2e-8
],
[
2.8313542575000006,
-0.006160585000000163,
1.5250493950000001
],
[
0,
0,
0
],
[
1.1940835525,
2.5672493749999994,
1.5250493950000001
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.45868696,
-0.31633555,
1e-8
],
[
-0.31633555,
-0.16274176,
0
],
[
1e-8,
0,
0.03851922
]
] | -21.452011
| -21.452011
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-14
| 14
| 2
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.65734998,
-0.01561348,
2e-8
],
[
2.38291448,
5.13103996,
2e-8
],
[
-4.02013151,
-2.55771278,
3.0500001
]
] |
agm004129928
|
[
[
4.02013223,
2.55771324,
2e-8
],
[
2.8286753500000006,
-0.007806510000000211,
1.5250000700000002
],
[
0,
0,
0
],
[
1.1914576000000001,
2.56552021,
1.5250000700000002
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.41353408,
-0.1044878,
1.4e-7
],
[
-0.1044878,
0.51128681,
9e-8
],
[
1.4e-7,
9e-8,
0.5777652
]
] | -21.452026
| -21.452026
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-15
| 15
| 2
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.65929457,
-0.01441872,
2e-8
],
[
2.38482063,
5.13229514,
2e-8
],
[
-4.02205688,
-2.55893775,
3.05003591
]
] |
agm004129928
|
[
[
4.0220576,
2.55893821,
2e-8
],
[
2.829647645,
-0.007209130000000119,
1.5250179750000001
],
[
0,
0,
0
],
[
1.192410675,
2.5661478,
1.5250179750000001
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.06886305,
-0.22512934,
1e-7
],
[
-0.22512934,
0.279481,
6e-8
],
[
1e-7,
6e-8,
0.42271455
]
] | -21.452026
| -21.452026
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-16
| 16
| 2
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66405849,
-0.01120813,
2e-8
],
[
2.38974729,
5.13524995,
2e-8
],
[
-4.02690217,
-2.56202045,
3.04988433
]
] |
agm004129928
|
[
[
4.026902890000001,
2.56202091,
2e-8
],
[
2.832029605,
-0.005603834999999835,
1.524942185
],
[
0,
0,
0
],
[
1.194874005,
2.5676252050000006,
1.524942185
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.33988319,
-0.37100045,
6e-8
],
[
-0.37100045,
0.00720332,
4e-8
],
[
6e-8,
4e-8,
0.24324373
]
] | -21.44589
| -21.44589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-2
| 2
| 0
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66417099,
-0.01122828,
2e-8
],
[
2.38977671,
5.1353604,
2e-8
],
[
-4.02697313,
-2.5620656,
3.04996172
]
] |
agm004129928
|
[
[
4.02697385,
2.56206606,
2e-8
],
[
2.832085855,
-0.005613910000000111,
1.5249808800000002
],
[
0,
0,
0
],
[
1.1948887150000003,
2.5676804300000002,
1.5249808800000002
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.32924712,
-0.26055247,
2e-8
],
[
-0.26055247,
-0.08548934,
1e-8
],
[
2e-8,
1e-8,
0.08028103
]
] | -21.44589
| -21.44589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-3
| 3
| 0
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66417099,
-0.01122828,
2e-8
],
[
2.38977671,
5.1353604,
2e-8
],
[
-4.02697313,
-2.5620656,
3.04996172
]
] |
agm004129928
|
[
[
4.02697385,
2.56206606,
2e-8
],
[
2.832085855,
-0.005613910000000111,
1.5249808800000002
],
[
0,
0,
0
],
[
1.1948887150000003,
2.5676804300000002,
1.5249808800000002
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
10.88953332,
0.15416007,
0.00000256
],
[
0.15416007,
10.7453101,
0.00000163
],
[
0.00000256,
0.00000163,
10.64723901
]
] | -21.437094
| -21.437094
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-4
| 4
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.70539937,
-0.01072525,
3e-8
],
[
2.40770109,
5.1724919,
3e-8
],
[
-4.05654949,
-2.58088286,
3.07166843
]
] |
agm004129928
|
[
[
4.05655023,
2.580883325,
3e-8
],
[
2.8527000549999997,
-0.005362392500000146,
1.535834245
],
[
0,
0,
0
],
[
1.2038509150000003,
2.5862461824999996,
1.535834245
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-9.21570484,
0.94039388,
-0.0000026
],
[
0.94039388,
-10.09548282,
-0.00000165
],
[
-0.0000026,
-0.00000165,
-10.69379574
]
] | -21.445647
| -21.445647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-5
| 5
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.6976762,
-0.01081948,
3e-8
],
[
2.40434337,
5.16553618,
3e-8
],
[
-4.05100905,
-2.57735788,
3.06760218
]
] |
agm004129928
|
[
[
4.051009785,
2.57735835,
3e-8
],
[
2.8488384675,
-0.005409505000000037,
1.5338011200000001
],
[
0,
0,
0
],
[
1.2021720525,
2.582768325,
1.5338011200000001
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-7.61499792,
0.71894837,
-0.00000212
],
[
0.71894837,
-8.28760433,
-0.00000135
],
[
-0.00000212,
-0.00000135,
-8.74502604
]
] | -21.44773
| -21.44773
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-6
| 6
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.68303922,
-0.01099807,
2e-8
],
[
2.39797982,
5.15235368,
2e-8
],
[
-4.04050879,
-2.57067734,
3.05989582
]
] |
agm004129928
|
[
[
4.0405095200000005,
2.570677805,
2e-8
],
[
2.841519975,
-0.005498802500000011,
1.52994793
],
[
0,
0,
0
],
[
1.1989902750000003,
2.5761770725,
1.52994793
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-4.53046841,
0.2743792,
-0.0000012
],
[
0.2743792,
-4.78716168,
-7.6e-7
],
[
-0.0000012,
-7.6e-7,
-4.96173339
]
] | -21.450553
| -21.450553
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-7
| 7
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66933471,
-0.01116528,
2e-8
],
[
2.39202167,
5.14001099,
2e-8
],
[
-4.03067747,
-2.5644224,
3.05268041
]
] |
agm004129928
|
[
[
4.03067819,
2.564422855,
2e-8
],
[
2.8346677150000006,
-0.005582412499999911,
1.526340225
],
[
0,
0,
0
],
[
1.196011195,
2.5700057225000004,
1.526340225
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.56069315,
-0.14408116,
-3.2e-7
],
[
-0.14408116,
-1.42589917,
-2.1e-7
],
[
-3.2e-7,
-2.1e-7,
-1.33423217
]
] | -21.451831
| -21.451831
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-8
| 8
| 1
|
[
"Cu",
"Fe",
"La"
] | 4
|
A2BC
|
CuFeLa
|
La2 Fe Cu
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.66675285,
-0.01119678,
2e-8
],
[
2.39089919,
5.13768569,
2e-8
],
[
-4.0288253,
-2.563244,
3.05132107
]
] |
agm004129928
|
[
[
4.02882602,
2.563244455,
2e-8
],
[
2.833376784999999,
-0.0055981625000001145,
1.5256605550000002
],
[
0,
0,
0
],
[
1.1954499549999995,
2.5688430724999995,
1.5256605550000002
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Cu",
"Fe",
"La",
"La"
] |
2024-04-26 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.92217492,
-0.2147372,
-1.4e-7
],
[
-0.2147372,
-0.72127925,
-9e-8
],
[
-1.4e-7,
-9e-8,
-0.58465836
]
] | -21.451923
| -21.451923
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 119
|
agm004129928-pbe-9
| 9
| 1
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.862945,
0,
0
],
[
4.53143088,
3.72024975,
0
],
[
4.53143088,
1.62184385,
3.348116
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.4766710045100844,
1.244334877245784,
0.77987729602204
],
[
11.449135755489916,
4.097758722754215,
2.56823870397796
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
0.72483444,
-0.02739292,
-0.0171683
],
[
-0.02739292,
0.79156605,
-0.00614471
],
[
-0.0171683,
-0.00614471,
0.7975191
]
] | -6.611469
| -7.555469
|
[
[
0,
0,
0
],
[
0.00396324,
0.00141848,
0.00088902
],
[
-0.00396324,
-0.00141848,
-0.00088902
]
] |
pbe
| true
| 166
|
agm004129940-pbe-0
| 0
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86605989,
-0.00011772,
-0.00007378
],
[
4.53376366,
3.72231724,
-0.00007378
],
[
4.53376366,
1.62267878,
3.35000884
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.4786746054590303,
1.2450519858369002,
0.78032673614704
],
[
11.454912604540969,
4.0998263141631,
2.56953454385296
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.35093687,
-0.07356372,
-0.0461055
],
[
-0.07356372,
-0.17172905,
-0.01650161
],
[
-0.0461055,
-0.01650161,
-0.15574213
]
] | -6.611491
| -7.555491
|
[
[
0,
0,
0
],
[
0.00753632,
0.00269732,
0.00169053
],
[
-0.00753632,
-0.00269732,
-0.00169053
]
] |
pbe
| true
| 166
|
agm004129940-pbe-1
| 1
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86540475,
-0.00009296,
-0.00005826
],
[
4.53327303,
3.7218824,
-0.00005826
],
[
4.53327303,
1.62250317,
3.34961073
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.4782532505861514,
1.2449011773041092,
0.7802322196206052
],
[
11.453697559413849,
4.0993914326958905,
2.569261990379395
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.14803872,
-0.05100654,
-0.03196796
],
[
-0.05100654,
-0.02378221,
-0.01144165
],
[
-0.03196796,
-0.01144165,
-0.01269743
]
] | -6.611493
| -7.555493
|
[
[
0,
0,
0
],
[
0.00633476,
0.00226727,
0.001421
],
[
-0.00633476,
-0.00226727,
-0.001421
]
] |
pbe
| true
| 166
|
agm004129940-pbe-2
| 2
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86534366,
-0.00009065,
-0.00005681
],
[
4.53322727,
3.72184185,
-0.00005681
],
[
4.53322727,
1.6224868,
3.34957361
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.478213968615892,
1.2448871203742802,
0.7802234110381994
],
[
11.453584231384108,
4.09935087962572,
2.569236578961801
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.06370968,
-0.05984255,
-0.03750586
],
[
-0.05984255,
0.08207214,
-0.01342372
],
[
-0.03750586,
-0.01342372,
0.09507716
]
] | -6.611493
| -7.555493
|
[
[
0,
0,
0
],
[
0.00690003,
0.00246959,
0.0015478
],
[
-0.00690003,
-0.00246959,
-0.0015478
]
] |
pbe
| true
| 166
|
agm004129940-pbe-3
| 3
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86539278,
-0.00009251,
-0.00005798
],
[
4.53326406,
3.72187445,
-0.00005798
],
[
4.53326406,
1.62249996,
3.34960346
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.478245536745434,
1.2448984152992941,
0.7802304891167501
],
[
11.453675363254565,
4.099383484700707,
2.56925701088325
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.09782008,
-0.05744026,
-0.03600024
],
[
-0.05744026,
0.04210953,
-0.01288484
],
[
-0.03600024,
-0.01288484,
0.05459249
]
] | -6.611493
| -7.555493
|
[
[
0,
0,
0
],
[
0.00678824,
0.00242958,
0.00152272
],
[
-0.00678824,
-0.00242958,
-0.00152272
]
] |
pbe
| true
| 166
|
agm004129940-pbe-4
| 4
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86540098,
-0.00009282,
-0.00005817
],
[
4.5332702,
3.7218799,
-0.00005817
],
[
4.5332702,
1.62250216,
3.34960844
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.4782507553202002,
1.2449002854094795,
0.7802316611267089
],
[
11.453690624679798,
4.09938895459052,
2.569260438873291
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.13462536,
-0.05805803,
-0.03638742
],
[
-0.05805803,
0.00680921,
-0.01302342
],
[
-0.03638742,
-0.01302342,
0.01942643
]
] | -6.611493
| -7.555493
|
[
[
0,
0,
0
],
[
0.00673016,
0.00240879,
0.00150969
],
[
-0.00673016,
-0.00240879,
-0.00150969
]
] |
pbe
| true
| 166
|
agm004129940-pbe-5
| 5
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86511132,
-0.00034221,
-0.00021448
],
[
4.53288807,
3.72188885,
-0.00021448
],
[
4.53288807,
1.62236539,
3.34968464
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.478332539942887,
1.2449295565543863,
0.7802500050678528
],
[
11.452554920057114,
4.098982473445615,
2.5690056749321473
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.06116503,
-0.03256556,
-0.02041021
],
[
-0.03256556,
0.01816759,
-0.00730502
],
[
-0.02041021,
-0.00730502,
0.02524476
]
] | -6.611498
| -7.555498
|
[
[
0,
0,
0
],
[
0.00546322,
0.00195534,
0.00122549
],
[
-0.00546322,
-0.00195534,
-0.00122549
]
] |
pbe
| true
| 166
|
agm004129940-pbe-6
| 6
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86424232,
-0.0010904,
-0.0006834
],
[
4.53174168,
3.72191571,
-0.0006834
],
[
4.53174168,
1.62195509,
3.34991324
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.4785773133727558,
1.24501716391218,
0.7803049123929979
],
[
11.449148366627243,
4.09776323608782,
2.568241527607002
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-0.00993057,
-0.02638191,
-0.01653466
],
[
-0.02638191,
0.05433813,
-0.00591792
],
[
-0.01653466,
-0.00591792,
0.06007147
]
] | -6.611507
| -7.555507
|
[
[
0,
0,
0
],
[
0.00082464,
0.00029515,
0.00018498
],
[
-0.00082464,
-0.00029515,
-0.00018498
]
] |
pbe
| true
| 166
|
agm004129940-pbe-7
| 7
| 0
|
[
"Hg",
"Se"
] | 3
|
A2B
|
HgSe
|
Hg Se2
| 2
|
[
1,
1,
1
] | 3
|
[
[
5.86424232,
-0.0010904,
-0.0006834
],
[
4.53174168,
3.72191571,
-0.0006834
],
[
4.53174168,
1.62195509,
3.34991324
]
] |
agm004129940
|
[
[
0,
0,
0
],
[
3.4785773133727558,
1.24501716391218,
0.7803049123929979
],
[
11.449148366627243,
4.09776323608782,
2.568241527607002
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se"
] |
2024-04-26 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
0.00644224,
-0.01792241,
-0.01123274
],
[
-0.01792241,
0.05010285,
-0.00402031
],
[
-0.01123274,
-0.00402031,
0.05399776
]
] | -6.611613
| -7.555613
|
[
[
0,
0,
0
],
[
0.00048543,
0.00017374,
0.00010889
],
[
-0.00048543,
-0.00017374,
-0.00010889
]
] |
pbe
| true
| 166
|
agm004129940-pbe-8
| 8
| 1
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.019261,
0,
0
],
[
0,
3.004881,
0
],
[
0,
0,
8.665037
]
] |
agm004129972
|
[
[
0,
0,
0.76640787873747
],
[
0,
0,
3.56611062126253
],
[
1.5096305,
1.5024405,
2.16625925
],
[
1.5096305,
1.5024405,
6.49877775
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.31862737,
0,
0
],
[
0,
1.97552999,
0
],
[
0,
0,
14.33333937
]
] | -19.971127
| -19.971127
|
[
[
0,
0,
-0.09423916
],
[
0,
0,
0.09423916
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-0
| 0
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.01511823,
0,
0
],
[
0,
3.00839393,
0
],
[
0,
0,
8.73853521
]
] |
agm004129972
|
[
[
0,
0,
0.7683237365460124
],
[
0,
0,
3.600943868453988
],
[
1.507559115,
1.504196965,
2.1846338025
],
[
1.507559115,
1.504196965,
6.5539014075
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-6.66836839,
0,
0
],
[
0,
-4.63168208,
0
],
[
0,
0,
3.80721894
]
] | -19.975278
| -19.975278
|
[
[
0,
0,
0.05133962
],
[
0,
0,
-0.05133962
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-1
| 1
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99461924,
0,
0
],
[
0,
2.99355211,
0
],
[
0,
0,
8.93604878
]
] |
agm004129972
|
[
[
0,
0,
0.8113677614849769
],
[
0,
0,
3.656656628515023
],
[
1.49730962,
1.496776055,
2.234012195
],
[
1.49730962,
1.496776055,
6.702036585
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.25766858,
0,
0
],
[
0,
0.09330021,
0
],
[
0,
0,
-0.02022555
]
] | -19.980437
| -19.980437
|
[
[
0,
0,
-0.00098354
],
[
0,
0,
0.00098354
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-10
| 10
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99461924,
0,
0
],
[
0,
2.99355211,
0
],
[
0,
0,
8.93604878
]
] |
agm004129972
|
[
[
0,
0,
0.8113677614849769
],
[
0,
0,
3.656656628515023
],
[
1.49730962,
1.496776055,
2.234012195
],
[
1.49730962,
1.496776055,
6.702036585
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.28069427,
0,
0
],
[
0,
0.0656495,
0
],
[
0,
0,
0.13684024
]
] | -19.98365
| -19.98365
|
[
[
0,
0,
-0.00103876
],
[
0,
0,
0.00103876
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-11
| 11
| 1
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.01410583,
0,
0
],
[
0,
3.00925241,
0
],
[
0,
0,
8.7564965
]
] |
agm004129972
|
[
[
0,
0,
0.7687896573972851
],
[
0,
0,
3.6094585926027154
],
[
1.507052915,
1.504626205,
2.189124125
],
[
1.507052915,
1.504626205,
6.567372375000001
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-7.65736679,
0,
0
],
[
0,
-6.20467179,
0
],
[
0,
0,
1.38275628
]
] | -19.975425
| -19.975425
|
[
[
0,
0,
0.08452576
],
[
0,
0,
-0.08452576
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-2
| 2
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99739941,
0,
0
],
[
0,
2.99944324,
0
],
[
0,
0,
8.80419323
]
] |
agm004129972
|
[
[
0,
0,
0.7748095035288579
],
[
0,
0,
3.6272871114711416
],
[
1.498699705,
1.49972162,
2.2010483075
],
[
1.498699705,
1.49972162,
6.603144922499999
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.0818596,
0,
0
],
[
0,
-0.75634909,
0
],
[
0,
0,
1.99710542
]
] | -19.977848
| -19.977848
|
[
[
0,
0,
0.08207907
],
[
0,
0,
-0.08207907
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-3
| 3
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99213156,
0,
0
],
[
0,
2.99635023,
0
],
[
0,
0,
8.81923289
]
] |
agm004129972
|
[
[
0,
0,
0.7767086059296954
],
[
0,
0,
3.6329078390703047
],
[
1.49606578,
1.498175115,
2.2048082225
],
[
1.49606578,
1.498175115,
6.6144246675
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.19129012,
0,
0
],
[
0,
0.80456501,
0
],
[
0,
0,
1.90816858
]
] | -19.978021
| -19.978021
|
[
[
0,
0,
0.07893882
],
[
0,
0,
-0.07893882
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-4
| 4
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99264546,
0,
0
],
[
0,
2.99569016,
0
],
[
0,
0,
8.84151697
]
] |
agm004129972
|
[
[
0,
0,
0.7833508882525756
],
[
0,
0,
3.637407596747425
],
[
1.49632273,
1.49784508,
2.2103792425
],
[
1.49632273,
1.49784508,
6.6311377275000005
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.64729466,
0,
0
],
[
0,
0.64103969,
0
],
[
0,
0,
1.50415203
]
] | -19.978892
| -19.978892
|
[
[
0,
0,
0.06355617
],
[
0,
0,
-0.06355617
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-5
| 5
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99418715,
0,
0
],
[
0,
2.99370995,
0
],
[
0,
0,
8.9083692
]
] |
agm004129972
|
[
[
0,
0,
0.8033834595635999
],
[
0,
0,
3.6508011404363994
],
[
1.497093575,
1.496854975,
2.2270923
],
[
1.497093575,
1.496854975,
6.681276899999999
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.42052949,
0,
0
],
[
0,
0.56667742,
0
],
[
0,
0,
0.64783417
]
] | -19.980334
| -19.980334
|
[
[
0,
0,
0.01418358
],
[
0,
0,
-0.01418358
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-6
| 6
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99475192,
0,
0
],
[
0,
2.99298454,
0
],
[
0,
0,
8.93285927
]
] |
agm004129972
|
[
[
0,
0,
0.810736213214225
],
[
0,
0,
3.655693421785775
],
[
1.49737596,
1.49649227,
2.2332148175
],
[
1.49737596,
1.49649227,
6.699644452499999
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.05107523,
0,
0
],
[
0,
0.51606872,
0
],
[
0,
0,
0.3017114
]
] | -19.980435
| -19.980435
|
[
[
0,
0,
-0.00184161
],
[
0,
0,
0.00184161
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-7
| 7
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99479521,
0,
0
],
[
0,
2.99292894,
0
],
[
0,
0,
8.93473632
]
] |
agm004129972
|
[
[
0,
0,
0.8112997898966017
],
[
0,
0,
3.656068370103399
],
[
1.497397605,
1.49646447,
2.23368408
],
[
1.497397605,
1.49646447,
6.701052240000001
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.13449785,
0,
0
],
[
0,
0.46624073,
0
],
[
0,
0,
0.25737647
]
] | -19.980434
| -19.980434
|
[
[
0,
0,
-0.00297107
],
[
0,
0,
0.00297107
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-8
| 8
| 0
|
[
"As",
"Fe",
"Tl"
] | 4
|
A2BC
|
AsFeTl
|
Tl Fe As2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.99431487,
0,
0
],
[
0,
2.99462997,
0
],
[
0,
0,
8.93831884
]
] |
agm004129972
|
[
[
0,
0,
0.8114852977236017
],
[
0,
0,
3.657674122276399
],
[
1.497157435,
1.497314985,
2.23457971
],
[
1.497157435,
1.497314985,
6.703739130000001
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"As",
"As",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.46863848,
0,
0
],
[
0,
-0.52341645,
0
],
[
0,
0,
-0.45302256
]
] | -19.98043
| -19.98043
|
[
[
0,
0,
0.0039969
],
[
0,
0,
-0.0039969
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 47
|
agm004129972-pbe-9
| 9
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba2 Tl Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.515825,
0,
0
],
[
2.7579125,
4.77684457,
0
],
[
2.7579125,
1.59228152,
4.50365225
]
] |
agm004130011
|
[
[
0,
0,
0
],
[
2.7579125,
1.5922815225,
1.1259130625
],
[
5.515825,
3.184563045,
2.251826125
],
[
8.273737500000001,
4.7768445674999995,
3.3777391875
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Ba",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
18.70276841,
0,
0
],
[
0,
18.70276841,
0
],
[
0,
0,
18.70276841
]
] | -13.025147
| -13.025147
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 216
|
agm004130011-pbe-0
| 0
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba2 Tl Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.6079746,
0,
0
],
[
2.8039873,
4.85664846,
0
],
[
2.8039873,
1.61888282,
4.57889208
]
] |
agm004130011
|
[
[
0,
0,
0
],
[
2.8039873,
1.61888282,
1.14472302
],
[
5.6079746,
3.23776564,
2.28944604
],
[
8.411961900000001,
4.856648460000001,
3.4341690600000003
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Ba",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.8942996,
0,
0
],
[
0,
2.8942996,
0
],
[
0,
0,
2.8942996
]
] | -13.064452
| -13.064452
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 216
|
agm004130011-pbe-1
| 1
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba2 Tl Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.62861966,
0,
0
],
[
2.81430983,
4.87452761,
0
],
[
2.81430983,
1.62484254,
4.59574871
]
] |
agm004130011
|
[
[
0,
0,
0
],
[
2.81430983,
1.6248425375000002,
1.1489371775
],
[
5.62861966,
3.2496850750000004,
2.297874355
],
[
8.442929490000001,
4.8745276125,
3.4468115325
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Ba",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.17626286,
0,
0
],
[
0,
-0.17626286,
0
],
[
0,
0,
-0.17626286
]
] | -13.065583
| -13.065583
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 216
|
agm004130011-pbe-2
| 2
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba2 Tl Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.62861966,
0,
0
],
[
2.81430983,
4.87452761,
0
],
[
2.81430983,
1.62484254,
4.59574871
]
] |
agm004130011
|
[
[
0,
0,
0
],
[
2.81430983,
1.6248425375000002,
1.1489371775
],
[
5.62861966,
3.2496850750000004,
2.297874355
],
[
8.442929490000001,
4.8745276125,
3.4468115325
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Ba",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.37810407,
0,
0
],
[
0,
-0.37810407,
0
],
[
0,
0,
-0.37810407
]
] | -13.075756
| -13.075756
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 216
|
agm004130011-pbe-3
| 3
| 1
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba2 Tl Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.6265996,
0,
0
],
[
2.8132998,
4.87277819,
0
],
[
2.8132998,
1.6242594,
4.59409933
]
] |
agm004130011
|
[
[
0,
0,
0
],
[
2.8132998,
1.6242593975,
1.1485248325
],
[
5.6265996,
3.248518795,
2.297049665
],
[
8.4398994,
4.8727781925,
3.4455744975
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Ba",
"Fe",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.04598245,
0,
0
],
[
0,
-0.04598245,
0
],
[
0,
0,
-0.04598245
]
] | -13.075769
| -13.075769
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 216
|
agm004130011-pbe-4
| 4
| 1
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.946363,
0,
0
],
[
1.60633673,
5.72528735,
0
],
[
-3.17442597,
-3.65669091,
3.451212
]
] |
agm004130037
|
[
[
3.954147440654949,
2.9974222637362358,
0
],
[
3.6349223187425856,
-0.12353694630773004,
1.725606
],
[
7.197054504290891,
5.455692213872399,
0
],
[
0.92119916683857,
2.32694999095197,
1.725606
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
18.80371511,
2.12283935,
-5.9069578
],
[
2.12283935,
17.61251146,
7.79235821
],
[
-5.9069578,
7.79235821,
21.6494616
]
] | -13.638716
| -13.638716
|
[
[
-0.04918855,
-0.03728714,
0
],
[
-0.25243968,
-0.19136067,
0
],
[
0.29915867,
0.22677578,
0
],
[
0.00246955,
0.00187203,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-0
| 0
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04525839,
0.01116476,
-0.03106678
],
[
1.64380178,
5.81748996,
0.03106679
],
[
-3.2521172,
-3.69582783,
3.50867912
]
] |
agm004130037
|
[
[
4.023121886412946,
3.049708007731213,
5.232267400595569e-9
],
[
3.6737299764414773,
-0.11614192490736008,
1.7388061729615576
],
[
7.3416867314826035,
5.565329971948633,
9.548223801891798e-9
],
[
0.9319947075535739,
2.376912973514061,
1.7698729572579515
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.19382645,
1.28529931,
-2.16926817
],
[
1.28529931,
-0.91505567,
2.86166095
],
[
-2.16926817,
2.86166095,
0.18412017
]
] | -13.688938
| -13.688938
|
[
[
-0.07538366,
-0.05714421,
0
],
[
-0.01762737,
-0.01336234,
0
],
[
0.06704397,
0.05082236,
0
],
[
0.02596706,
0.0196842,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-1
| 1
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04361009,
0.04827064,
-0.07876281
],
[
1.67908285,
5.80587926,
0.07876282
],
[
-3.30173769,
-3.66530082,
3.49254273
]
] |
agm004130037
|
[
[
4.012732102894938,
3.04183209424473,
5.196026997555947e-9
],
[
3.6552189567331075,
-0.0769256333433368,
1.7068899629578835
],
[
7.388174533030006,
5.6005698452281285,
9.56683708641659e-9
],
[
0.9488691445688759,
2.4045976824119766,
1.7856527772792523
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.09914945,
0.08332458,
0.02614435
],
[
0.08332458,
0.0523929,
-0.03448918
],
[
0.02614435,
-0.03448918,
-0.03576093
]
] | -13.69602
| -13.69602
|
[
[
0.00228201,
0.00172986,
0
],
[
-0.00884955,
-0.00670836,
0
],
[
0.00542361,
0.00411134,
0
],
[
0.00114393,
0.00086715,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-10
| 10
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04680436,
0.05181594,
-0.0754715
],
[
1.68335924,
5.80799705,
0.07547151
],
[
-3.30371285,
-3.67045435,
3.49076928
]
] |
agm004130037
|
[
[
4.01648053267962,
3.0446735693249956,
5.19585450359239e-9
],
[
3.6561047775577,
-0.07752032860813252,
1.7076488929553824
],
[
7.396591657634437,
5.606950398453649,
9.568480119348521e-9
],
[
0.9525193367315161,
2.404974603025747,
1.7831203972802832
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.05178774,
0.11451576,
-0.08075552
],
[
0.11451576,
-0.11604681,
0.10653127
],
[
-0.08075552,
0.10653127,
-0.12566495
]
] | -13.696044
| -13.696044
|
[
[
0.00590938,
0.00447958,
0
],
[
-0.00437328,
-0.00331514,
0
],
[
0.0013151,
0.00099691,
0
],
[
-0.0028512,
-0.00216134,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-11
| 11
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04709586,
0.05420001,
-0.07550663
],
[
1.68573342,
5.80763368,
0.07550664
],
[
-3.30535493,
-3.67105675,
3.48912286
]
] |
agm004130037
|
[
[
4.018455441439455,
3.0461706363176844,
5.196617296199246e-9
],
[
3.6552066945013566,
-0.07679838251130344,
1.7068081179540757
],
[
7.399640689084828,
5.609261696408778,
9.569124589936528e-9
],
[
0.9534155223026528,
2.4048935834031795,
1.7823147522801828
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.0630834,
0.07622719,
-0.04739575
],
[
0.07622719,
0.02030948,
0.06252365
],
[
-0.04739575,
0.06252365,
0.00782896
]
] | -13.696059
| -13.696059
|
[
[
0.0024729,
0.00187457,
0
],
[
-0.0021477,
-0.00162805,
0
],
[
0.00009601,
0.00007278,
0
],
[
-0.00042121,
-0.0003193,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-12
| 12
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04709586,
0.05420001,
-0.07550663
],
[
1.68573342,
5.80763368,
0.07550664
],
[
-3.30535493,
-3.67105675,
3.48912286
]
] |
agm004130037
|
[
[
4.018455441439455,
3.0461706363176844,
5.196617296199246e-9
],
[
3.6552066945013566,
-0.07679838251130344,
1.7068081179540757
],
[
4.094285759084828,
1.9382049464087778,
3.4891228695691248
],
[
0.9534155223026528,
2.4048935834031795,
1.7823147522801828
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.28527124,
0.15434736,
-0.15125096
],
[
0.15434736,
0.19866118,
0.19952766
],
[
-0.15125096,
0.19952766,
0.22623189
]
] | -13.707689
| -13.707689
|
[
[
0.0024383,
0.00184834,
0
],
[
-0.00109084,
-0.00082691,
0
],
[
-0.00115484,
-0.00087542,
0
],
[
-0.00019263,
-0.00014602,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-13
| 13
| 1
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04871007,
0.05505951,
-0.07635858
],
[
1.68699702,
5.8089557,
0.07635859
],
[
-3.30723967,
-3.67155937,
3.48963799
]
] |
agm004130037
|
[
[
4.020068589267504,
3.0473934804462575,
5.196769403692514e-9
],
[
3.655868953523389,
-0.07601538031444055,
1.7066397079540074
],
[
4.095099134240295,
1.9397476291690041,
3.4896379995690525
],
[
0.9537518626829555,
2.405793672979482,
1.7829982922801706
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.02387725,
0.13570543,
-0.1034263
],
[
0.13570543,
-0.05227214,
0.13643817
],
[
-0.1034263,
0.13643817,
-0.05628318
]
] | -13.707706
| -13.707706
|
[
[
0.00174849,
0.00132543,
0
],
[
-0.00052214,
-0.0003958,
0
],
[
-0.00270696,
-0.002052,
0
],
[
0.00148061,
0.00112237,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-14
| 14
| 1
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.05307632,
0.01204737,
-0.03352269
],
[
1.64676348,
5.82477881,
0.0335227
],
[
-3.25825889,
-3.6989217,
3.51322204
]
] |
agm004130037
|
[
[
4.0285742009851315,
3.0538411155492606,
5.2320233978608854e-9
],
[
3.676796448907491,
-0.11555835904846301,
1.7398496779603054
],
[
7.353121865684248,
5.573998333102496,
9.549707601086421e-9
],
[
0.932848171421526,
2.3808627187649662,
1.7733723722579637
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.5251157,
1.23042247,
-1.93178655
],
[
1.23042247,
-2.21555152,
2.54837918
],
[
-1.93178655,
2.54837918,
-1.3017732
]
] | -13.689162
| -13.689162
|
[
[
-0.07667115,
-0.0581202,
0
],
[
-0.00167005,
-0.00126597,
0
],
[
0.05056123,
0.03832769,
0
],
[
0.02777997,
0.02105847,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-2
| 2
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.048039,
0.01941907,
-0.04571409
],
[
1.65250035,
5.8179374,
0.0457141
],
[
-3.26717872,
-3.68788138,
3.50803604
]
] |
agm004130037
|
[
[
4.025096713981707,
3.0512050231568333,
5.227032199434101e-9
],
[
3.669502557482245,
-0.10659137327633084,
1.7311609779596269
],
[
7.356789968604772,
5.576778920253964,
9.553603498579921e-9
],
[
0.9327804149312755,
2.384117224865533,
1.7768750722597373
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.92153088,
0.91875946,
-1.31133023
],
[
0.91875946,
-1.43708101,
1.729884
],
[
-1.31133023,
1.729884,
-0.88010993
]
] | -13.691816
| -13.691816
|
[
[
-0.07218861,
-0.05472223,
0
],
[
0.00272835,
0.00206821,
0
],
[
0.03446848,
0.02612866,
0
],
[
0.03499179,
0.02652536,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-3
| 3
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.03458834,
0.03910303,
-0.07826762
],
[
1.66781896,
5.79966944,
0.07826763
],
[
-3.2909965,
-3.65840146,
3.49418834
]
] |
agm004130037
|
[
[
4.015808638421307,
3.0441642475596566,
5.213705904505428e-9
],
[
3.6500260439734618,
-0.08264792695062217,
1.7079603629578157
],
[
7.366586655068088,
5.584205260020583,
9.564005601370162e-9
],
[
0.932600489561217,
2.392808192758106,
1.7862279872644728
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.87323589,
0.05701041,
0.35384747
],
[
0.05701041,
0.84124515,
-0.4667894
],
[
0.35384747,
-0.4667894,
0.45980437
]
] | -13.694807
| -13.694807
|
[
[
-0.05856567,
-0.04439542,
0
],
[
0.00581409,
0.00440734,
0
],
[
-0.0032346,
-0.00245197,
0
],
[
0.05598618,
0.04244005,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-4
| 4
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04028046,
0.04242796,
-0.07984943
],
[
1.67255793,
5.80425174,
0.07984944
],
[
-3.29699792,
-3.66131837,
3.49538506
]
] |
agm004130037
|
[
[
4.015377092055473,
3.043837112210744,
5.206095193832638e-9
],
[
3.653195739012179,
-0.07992391544296806,
1.7077678179581255
],
[
7.377460189875407,
5.5924478834701326,
9.565168893055365e-9
],
[
0.9390651883137093,
2.3990199166956847,
1.7876172522706104
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.1158791,
0.06684145,
0.29524461
],
[
0.06684145,
0.0783718,
-0.38948159
],
[
0.29524461,
-0.38948159,
-0.25450606
]
] | -13.695591
| -13.695591
|
[
[
-0.03462252,
-0.02624543,
0
],
[
0.00381016,
0.00288827,
0
],
[
-0.00138129,
-0.00104708,
0
],
[
0.03219364,
0.02440423,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-5
| 5
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04691446,
0.04630307,
-0.08169298
],
[
1.67808107,
5.80959229,
0.08169299
],
[
-3.30399239,
-3.66471795,
3.49677979
]
] |
agm004130037
|
[
[
4.014863259335061,
3.0434476033120323,
5.1972369949360164e-9
],
[
3.656890379306624,
-0.07674882032064323,
1.7075434079584864
],
[
7.390134586764309,
5.602055647585422,
9.566522796156107e-9
],
[
0.946608286843962,
2.406266077982144,
1.789236392277754
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.75113645,
0.07377132,
0.22014183
],
[
0.07377132,
-0.79253234,
-0.29040739
],
[
0.22014183,
-0.29040739,
-1.05887668
]
] | -13.695894
| -13.695894
|
[
[
-0.00443472,
-0.00336172,
0
],
[
0.00257948,
0.00195536,
0
],
[
-0.00363415,
-0.00275485,
0
],
[
0.00548938,
0.0041612,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-6
| 6
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04615117,
0.04585721,
-0.08148086
],
[
1.67744559,
5.80897782,
0.08148087
],
[
-3.30318763,
-3.6643268,
3.49661932
]
] |
agm004130037
|
[
[
4.014922238621509,
3.0434923126938638,
5.198254597604812e-9
],
[
3.6564653144278525,
-0.07711411151551517,
1.707569232958445
],
[
7.388676271089027,
5.600950179240301,
9.566367184521418e-9
],
[
0.9457405230975784,
2.4054324531297,
1.7890500972769334
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.59683768,
0.069672,
0.23430309
],
[
0.069672,
-0.6359333,
-0.30908865
],
[
0.23430309,
-0.30908865,
-0.91270615
]
] | -13.695896
| -13.695896
|
[
[
-0.00696858,
-0.0052825,
0
],
[
0.00236539,
0.00179307,
0
],
[
-0.00355707,
-0.00269642,
0
],
[
0.00816027,
0.00618586,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-7
| 7
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04137551,
0.04748846,
-0.07933404
],
[
1.6777261,
5.80393905,
0.07933405
],
[
-3.30039531,
-3.66334166,
3.49200313
]
] |
agm004130037
|
[
[
4.01036661225618,
3.0400389456903807,
5.195380008149453e-9
],
[
3.654422747400814,
-0.07660254194186877,
1.7063345479588063
],
[
7.384296307217489,
5.597629975237989,
9.566263906024552e-9
],
[
0.9482730481255177,
2.4041607360135,
1.7856685922795499
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.3973776,
0.09447081,
0.02457127
],
[
0.09447081,
0.34436648,
-0.03241397
],
[
0.02457127,
-0.03241397,
0.24926699
]
] | -13.69599
| -13.69599
|
[
[
0.00495379,
0.0037552,
0
],
[
-0.01005337,
-0.00762091,
0
],
[
0.00685226,
0.00519433,
0
],
[
-0.00175269,
-0.00132862,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-8
| 8
| 0
|
[
"Ba",
"Fe",
"Tl"
] | 4
|
A2BC
|
BaFeTl
|
Ba Tl2 Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04254533,
0.04708887,
-0.07985991
],
[
1.67765739,
5.80517332,
0.07985992
],
[
-3.3010793,
-3.66358298,
3.49313389
]
] |
agm004130037
|
[
[
4.0114826462270115,
3.0408849440621277,
5.196084597314243e-9
],
[
3.654923058525215,
-0.07672788234062389,
1.7066369929587177
],
[
7.3853691902146625,
5.598443258376535,
9.566289191353938e-9
],
[
0.947652682235139,
2.4044722334245834,
1.7864969072789088
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Ba",
"Fe",
"Tl",
"Tl"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.15670213,
0.09886629,
0.08748433
],
[
0.09886629,
0.10122453,
-0.11540782
],
[
0.08748433,
-0.11540782,
-0.05734232
]
] | -13.696001
| -13.696001
|
[
[
0.00217312,
0.00164732,
0
],
[
-0.00780407,
-0.00591584,
0
],
[
0.00500087,
0.00379088,
0
],
[
0.00063008,
0.00047763,
0
]
] |
pbe
| true
| 44
|
agm004130037-pbe-9
| 9
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.45756126,
0,
0
],
[
0,
3.44719026,
0
],
[
0,
3.39592106,
7.15700856
]
] |
agm004130059
|
[
[
0,
3.381288695578641,
6.969349648454233
],
[
0,
3.4361880244213596,
3.766163191545768
],
[
1.72878063,
5.132333490000001,
5.36775642
],
[
1.72878063,
1.71077783,
1.78925214
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
18.45143872,
0,
0
],
[
0,
22.57076903,
1.63900986
],
[
0,
1.63900992,
14.73954894
]
] | -25.609623
| -25.609623
|
[
[
0,
0.03873273,
0.33141386
],
[
0,
-0.03873273,
-0.33141386
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-0
| 0
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.49852762,
0,
0
],
[
0,
3.49715215,
0.00362806
],
[
0,
3.45267241,
7.22832232
]
] |
agm004130059
|
[
[
0,
3.4395429430919124,
7.0550134025597195
],
[
0,
3.4880417469080878,
3.789284107440281
],
[
1.74926381,
5.21236842,
5.4239627850000005
],
[
1.74926381,
1.73745614,
1.807987595
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-3.6674433,
0,
0
],
[
0,
-1.03160203,
0.84006716
],
[
0,
0.84006731,
-6.54041898
]
] | -25.633175
| -25.633175
|
[
[
0,
0.03535143,
0.21368251
],
[
0,
-0.03535143,
-0.21368251
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-1
| 1
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50581155,
0,
0
],
[
0,
3.52560367,
0.01104873
],
[
0,
3.49633435,
7.10417507
]
] |
agm004130059
|
[
[
0,
3.4942929297027563,
6.967922707334769
],
[
0,
3.513010430297244,
3.693864262665231
],
[
1.752905775,
5.266453515,
5.33641785
],
[
1.752905775,
1.755484505,
1.77880595
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.60243111,
0,
0
],
[
0,
0.25763715,
0.04577945
],
[
0,
0.0457798,
0.53676668
]
] | -25.644059
| -25.644059
|
[
[
0,
0.00793958,
-0.00339881
],
[
0,
-0.00793958,
0.00339881
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-10
| 10
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50583479,
0,
0
],
[
0,
3.52594513,
0.01078223
],
[
0,
3.49613436,
7.10468913
]
] |
agm004130059
|
[
[
0,
3.494026240941785,
6.9685179308271366
],
[
0,
3.5131478640582148,
3.6939068791728626
],
[
1.752917395,
5.2665596175000005,
5.33660352
],
[
1.752917395,
1.7555198725,
1.77886784
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.51749576,
0,
0
],
[
0,
0.1302753,
0.11543019
],
[
0,
0.11543017,
0.39918174
]
] | -25.64406
| -25.64406
|
[
[
0,
0.00755736,
-0.00304979
],
[
0,
-0.00755736,
0.00304979
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-11
| 11
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.5077711,
0,
0
],
[
0,
3.52551058,
0.01197102
],
[
0,
3.49809227,
7.10684239
]
] |
agm004130059
|
[
[
0,
3.4967595906903566,
6.97014102907786
],
[
0,
3.5131341043096436,
3.6961080659221404
],
[
1.75388555,
5.2677021375,
5.339110057499999
],
[
1.75388555,
1.7559007125,
1.7797033525
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.21821359,
0,
0
],
[
0,
-0.25293386,
-0.12637355
],
[
0,
-0.12637372,
-0.01769557
]
] | -25.644081
| -25.644081
|
[
[
0,
0.00708274,
0.00040073
],
[
0,
-0.00708274,
-0.00040073
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-12
| 12
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50784551,
0,
0
],
[
0,
3.52549388,
0.0120167
],
[
0,
3.49816751,
7.10692514
]
] |
agm004130059
|
[
[
0,
3.4968646267490326,
6.970203424211287
],
[
0,
3.513133578250967,
3.696192635788713
],
[
1.753922755,
5.267746042500001,
5.33920638
],
[
1.753922755,
1.7559153475,
1.7797354600000002
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.13448634,
0,
0
],
[
0,
-0.16116937,
-0.13069597
],
[
0,
-0.13069604,
0.07778404
]
] | -25.644081
| -25.644081
|
[
[
0,
0.00598548,
0.00169955
],
[
0,
-0.00598548,
-0.00169955
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-13
| 13
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50783481,
0,
0
],
[
0,
3.52474529,
0.01182072
],
[
0,
3.49702735,
7.10760274
]
] |
agm004130059
|
[
[
0,
3.496436150663545,
6.970866794482543
],
[
0,
3.511477519336456,
3.6964476755174576
],
[
1.753917405,
5.26632948,
5.339567595
],
[
1.753917405,
1.75544316,
1.779855865
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.09971549,
0,
0
],
[
0,
-0.01482468,
0.00688015
],
[
0,
0.00688069,
0.05377999
]
] | -25.64409
| -25.64409
|
[
[
0,
0.00439777,
-0.00010673
],
[
0,
-0.00439777,
0.00010673
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-14
| 14
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50783481,
0,
0
],
[
0,
3.52474529,
0.01182072
],
[
0,
3.49702735,
7.10760274
]
] |
agm004130059
|
[
[
0,
3.496436150663545,
6.970866794482543
],
[
0,
3.511477519336456,
3.6964476755174576
],
[
1.753917405,
5.26632948,
5.339567595
],
[
1.753917405,
1.75544316,
1.779855865
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.18493025,
0,
0
],
[
0,
-0.18114579,
-0.02226821
],
[
0,
-0.02226821,
0.15944442
]
] | -25.646916
| -25.646916
|
[
[
0,
0.00385465,
0.0026698
],
[
0,
-0.00385465,
-0.0026698
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-15
| 15
| 1
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50783481,
0,
0
],
[
0,
3.52474529,
0.01182072
],
[
0,
3.49702735,
7.10760274
]
] |
agm004130059
|
[
[
0,
3.496436150663545,
6.970866794482543
],
[
0,
3.511477519336456,
3.6964476755174576
],
[
1.753917405,
5.26632948,
5.339567595
],
[
1.753917405,
1.75544316,
1.779855865
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.41618348,
0,
0
],
[
0,
-0.41000768,
-0.02287267
],
[
0,
-0.02287261,
-0.06914879
]
] | -25.646917
| -25.646917
|
[
[
0,
0.00386249,
-0.00218421
],
[
0,
-0.00386249,
0.00218421
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-16
| 16
| 2
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.49891647,
0,
0
],
[
0,
3.49762639,
0.00366249
],
[
0,
3.45321109,
7.22899923
]
] |
agm004130059
|
[
[
0,
3.4400958964351003,
7.055826585913839
],
[
0,
3.4885339335648995,
3.789503504086161
],
[
1.749458235,
5.2131281099999995,
5.42449629
],
[
1.749458235,
1.7377093700000001,
1.80816543
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-3.93499407,
0,
0
],
[
0,
-1.33332313,
0.82320057
],
[
0,
0.82320037,
-6.79417142
]
] | -25.633176
| -25.633176
|
[
[
0,
0.03542732,
0.21425163
],
[
0,
-0.03542732,
-0.21425163
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-2
| 2
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.49590162,
0,
0
],
[
0,
3.50205998,
0.00611879
],
[
0,
3.46268621,
7.20885966
]
] |
agm004130059
|
[
[
0,
3.4514340622958684,
7.048914288638576
],
[
0,
3.493625242704132,
3.767434596361424
],
[
1.74795081,
5.2235596425,
5.411233837499999
],
[
1.74795081,
1.7411865475,
1.8037446125
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.76812236,
0,
0
],
[
0,
-0.15039587,
0.39858342
],
[
0,
0.39858304,
-5.87974485
]
] | -25.638774
| -25.638774
|
[
[
0,
0.03283733,
0.12366316
],
[
0,
-0.03283733,
-0.12366316
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-3
| 3
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.49066724,
0,
0
],
[
0,
3.50975756,
0.01038341
],
[
0,
3.4791369,
7.17389337
]
] |
agm004130059
|
[
[
0,
3.471154021778701,
7.036797122054542
],
[
0,
3.5024301082212994,
3.729234637945458
],
[
1.74533362,
5.241670845,
5.388207585
],
[
1.74533362,
1.747223615,
1.796069195
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.51863718,
0,
0
],
[
0,
2.44317181,
-0.39603424
],
[
0,
-0.39603433,
-3.36115743
]
] | -25.642307
| -25.642307
|
[
[
0,
0.02874235,
-0.03977193
],
[
0,
-0.02874235,
0.03977193
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-4
| 4
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.4910053,
0,
0
],
[
0,
3.50926042,
0.01010798
],
[
0,
3.47807444,
7.17615163
]
] |
agm004130059
|
[
[
0,
3.4698805809704725,
7.037579222220535
],
[
0,
3.5018612890295273,
3.7317022127794646
],
[
1.74550265,
5.240501145,
5.3896947074999995
],
[
1.74550265,
1.746833715,
1.7965649025
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.21354519,
0,
0
],
[
0,
2.26121505,
-0.33703149
],
[
0,
-0.33703234,
-3.56297398
]
] | -25.642324
| -25.642324
|
[
[
0,
0.02888379,
-0.03066769
],
[
0,
-0.02888379,
0.03066769
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-5
| 5
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.49715002,
0,
0
],
[
0,
3.51715613,
0.00955388
],
[
0,
3.48484656,
7.14849084
]
] |
agm004130059
|
[
[
0,
3.4789284619322065,
7.011159764342137
],
[
0,
3.5069194430677935,
3.7163534356578634
],
[
1.74857501,
5.2515020175,
5.36853354
],
[
1.74857501,
1.7505006724999999,
1.78951118
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.29418318,
0,
0
],
[
0,
1.01453354,
0.03411811
],
[
0,
0.0341177,
-2.35879507
]
] | -25.64341
| -25.64341
|
[
[
0,
0.01924399,
-0.02273348
],
[
0,
-0.01924399,
0.02273348
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-6
| 6
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.50290333,
0,
0
],
[
0,
3.52454889,
0.00903507
],
[
0,
3.49118729,
7.12259205
]
] |
agm004130059
|
[
[
0,
3.487404386292377,
6.986420548344626
],
[
0,
3.5116509937076232,
3.7019850616553747
],
[
1.751451665,
5.261802135,
5.348720339999999
],
[
1.751451665,
1.753934045,
1.78290678
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.33562767,
0,
0
],
[
0,
-0.22547168,
0.3889567
],
[
0,
0.38895645,
-1.26479939
]
] | -25.643919
| -25.643919
|
[
[
0,
0.01058387,
-0.01350138
],
[
0,
-0.01058387,
0.01350138
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-7
| 7
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.51440993,
0,
0
],
[
0,
3.53933439,
0.00799745
],
[
0,
3.50386875,
7.07079447
]
] |
agm004130059
|
[
[
0,
3.5043736691340897,
6.9369313463051085
],
[
0,
3.5210966508659105,
3.6732590836948913
],
[
1.757204965,
5.282402355,
5.30909394
],
[
1.757204965,
1.760800785,
1.7696979800000001
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.7022427,
0,
0
],
[
0,
-2.82618071,
1.14464012
],
[
0,
1.14464077,
1.0873496
]
] | -25.643473
| -25.643473
|
[
[
0,
-0.00659139,
0.00383937
],
[
0,
0.00659139,
-0.00383937
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-8
| 8
| 0
|
[
"Al",
"Fe",
"Y"
] | 4
|
A2BC
|
AlFeY
|
Y2 Al Fe
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.5060116,
0,
0
],
[
0,
3.52854289,
0.00875478
],
[
0,
3.49461292,
7.10859999
]
] |
agm004130059
|
[
[
0,
3.4919975277535165,
6.9730462638170705
],
[
0,
3.5141932972464835,
3.6942311111829294
],
[
1.7530058,
5.2673668575,
5.3380160775
],
[
1.7530058,
1.7557889525,
1.7793386925
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Fe",
"Al"
] |
2024-04-25 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.15234661,
0,
0
],
[
0,
-0.86836261,
0.5855238
],
[
0,
0.58552424,
-0.61517564
]
] | -25.643995
| -25.643995
|
[
[
0,
0.00621562,
-0.01058233
],
[
0,
-0.00621562,
0.01058233
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true
| 10
|
agm004130059-pbe-9
| 9
| 0
|
[
"Os",
"Sr"
] | 3
|
A2B
|
OsSr
|
Sr Os2
| 2
|
[
1,
1,
1
] | 3
|
[
[
4.156199,
0,
0
],
[
-2.0780995,
3.59937392,
0
],
[
0,
0,
5.001088
]
] |
agm004130116
|
[
[
-2.0780995146907344e-8,
2.3995826253312464,
2.51203635019136
],
[
2.078099520780995,
1.1997912946687537,
2.48905164980864
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Os",
"Os",
"Sr"
] |
2024-04-25 00:00:00
|
[
0.6666666666666666,
0.3333333333333333
] |
[
[
0.3778636,
0,
0
],
[
0,
0.3778636,
0
],
[
0,
0,
-1.0312109
]
] | -23.086294
| -23.086294
|
[
[
0,
0,
-0.00261688
],
[
0,
0,
0.00261688
],
[
0,
0,
0
]
] |
pbe
| true
| 164
|
agm004130116-pbe-0
| 0
| 0
|
[
"Os",
"Sr"
] | 3
|
A2B
|
OsSr
|
Sr Os2
| 2
|
[
1,
1,
1
] | 3
|
[
[
4.15737828,
0,
0
],
[
-2.07868914,
3.60039521,
0
],
[
0,
0,
4.99721543
]
] |
agm004130116
|
[
[
-2.0786891541391128e-8,
2.4002634853346505,
2.5099650364242234
],
[
2.0786891607868916,
1.2001317246653491,
2.487250393575776
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Os",
"Os",
"Sr"
] |
2024-04-25 00:00:00
|
[
0.6666666666666666,
0.3333333333333333
] |
[
[
-0.58079769,
0,
0
],
[
0,
-0.58079769,
0
],
[
0,
0,
-0.40066481
]
] | -23.086317
| -23.086317
|
[
[
0,
0,
-0.0033759
],
[
0,
0,
0.0033759
],
[
0,
0,
0
]
] |
pbe
| true
| 164
|
agm004130116-pbe-1
| 1
| 0
|
[
"Os",
"Sr"
] | 3
|
A2B
|
OsSr
|
Sr Os2
| 2
|
[
1,
1,
1
] | 3
|
[
[
4.1573769,
0,
0
],
[
-2.07868845,
3.600394,
0
],
[
0,
0,
4.99721999
]
] |
agm004130116
|
[
[
-2.0786884658008375e-8,
2.40026267866798,
2.509967476704472
],
[
2.0786884707868847,
1.20013132133202,
2.4872525132955277
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Os",
"Os",
"Sr"
] |
2024-04-25 00:00:00
|
[
0.6666666666666666,
0.3333333333333333
] |
[
[
-0.5735274,
0,
0
],
[
0,
-0.5735274,
0
],
[
0,
0,
-0.40021696
]
] | -23.086317
| -23.086317
|
[
[
0,
0,
-0.00333928
],
[
0,
0,
0.00333928
],
[
0,
0,
0
]
] |
pbe
| true
| 164
|
agm004130116-pbe-2
| 2
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.