elements
listlengths 1
9
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 1
34
| nelements
int8 1
9
| dimension_types
listlengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
listlengths 3
3
| immutable_id
stringlengths 5
12
| cartesian_site_positions
listlengths 1
444
| species
stringlengths 138
1.25k
| species_at_sites
listlengths 1
444
| last_modified
stringdate 2011-05-12 00:00:00
2025-04-16 00:00:00
| elements_ratios
listlengths 1
9
| stress_tensor
listlengths 3
3
| energy
float64 -2,420.44
2.57
| energy_corrected
float64 -2,475.88
2.57
⌀ | forces
listlengths 1
444
| functional
stringclasses 1
value | cross_compatibility
bool 1
class | space_group_it_number
int32 1
230
| id
stringlengths 13
21
| relaxation_step
int32 0
741
| relaxation_number
int32 0
2
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39861421,
0,
0
],
[
0,
9.39861421,
0
],
[
0,
0,
3.72183103
]
] |
agm005266153
|
[
[
4.699307105,
4.699307105,
0
],
[
0,
0,
0
],
[
5.986061601932321,
8.111859713067679,
0
],
[
3.4125526080676782,
1.2867544969323215,
0
],
[
1.2867544969323215,
5.986061601932321,
0
],
[
8.111859713067679,
3.4125526080676782,
0
],
[
7.79658639492206,
6.30133492007794,
1.860915515
],
[
1.6020278150779401,
3.09727928992206,
1.860915515
],
[
3.09727928992206,
7.79658639492206,
1.860915515
],
[
6.30133492007794,
1.6020278150779401,
1.860915515
],
[
4.699307105,
4.699307105,
1.860915515
],
[
0,
0,
1.860915515
],
[
5.924297574803743,
8.173623740196255,
1.860915515
],
[
3.4743166351962564,
1.2249904698037435,
1.860915515
],
[
1.2249904698037435,
5.924297574803743,
1.860915515
],
[
8.173623740196255,
3.4743166351962564,
1.860915515
],
[
5.547345568946573,
6.398501647212746,
0
],
[
3.8512686410534265,
3.000112562787254,
0
],
[
0.8480384639465737,
7.699419667787254,
0
],
[
8.550575746053427,
1.6991945422127461,
0
],
[
3.000112562787254,
5.547345568946573,
0
],
[
6.398501647212746,
3.8512686410534265,
0
],
[
1.6991945422127461,
0.8480384639465737,
0
],
[
7.699419667787254,
8.550575746053427,
0
],
[
0,
4.699307105,
0
],
[
4.699307105,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.05337179,
0,
0
],
[
0,
0.05337179,
0
],
[
0,
0,
3.10525158
]
] | -169.715592 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03568175,
-0.03568175,
0
],
[
-0.03568175,
0.03568175,
0
],
[
0.03568175,
0.03568175,
0
],
[
-0.03568175,
-0.03568175,
0
],
[
-0.00651806,
0.00651806,
0
],
[
0.00651806,
-0.00651806,
0
],
[
-0.00651806,
-0.00651806,
0
],
[
0.00651806,
0.00651806,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00904677,
-0.00904677,
0
],
[
-0.00904677,
0.00904677,
0
],
[
0.00904677,
0.00904677,
0
],
[
-0.00904677,
-0.00904677,
0
],
[
0.00287822,
0.04422105,
0
],
[
-0.00287822,
-0.04422105,
0
],
[
0.00287822,
-0.04422105,
0
],
[
-0.00287822,
0.04422105,
0
],
[
-0.04422105,
0.00287822,
0
],
[
0.04422105,
-0.00287822,
0
],
[
0.04422105,
0.00287822,
0
],
[
-0.04422105,
-0.00287822,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-5
| 5 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39979392,
0,
0
],
[
0,
9.39979392,
0
],
[
0,
0,
3.72454488
]
] |
agm005266153
|
[
[
4.69989696,
4.69989696,
0
],
[
0,
0,
0
],
[
5.988162686210496,
8.111528193789503,
0
],
[
3.411631233789504,
1.288265726210496,
0
],
[
1.288265726210496,
5.988162686210496,
0
],
[
8.111528193789503,
3.411631233789504,
0
],
[
7.796541005532365,
6.3031498744676355,
1.86227244
],
[
1.6032529144676353,
3.0966440455323654,
1.86227244
],
[
3.0966440455323654,
7.796541005532365,
1.86227244
],
[
6.3031498744676355,
1.6032529144676353,
1.86227244
],
[
4.69989696,
4.69989696,
1.86227244
],
[
0,
0,
1.86227244
],
[
5.930058988069287,
8.169631891930713,
1.86227244
],
[
3.469734931930714,
1.2301620280692867,
1.86227244
],
[
1.2301620280692867,
5.930058988069287,
1.86227244
],
[
8.169631891930713,
3.469734931930714,
1.86227244
],
[
5.547365272202265,
6.399917180952346,
0
],
[
3.8524286477977348,
2.9998767390476546,
0
],
[
0.8474683122022657,
7.699773699047655,
0
],
[
8.552325607797735,
1.7000202209523458,
0
],
[
2.9998767390476546,
5.547365272202265,
0
],
[
6.399917180952346,
3.8524286477977348,
0
],
[
1.7000202209523458,
0.8474683122022657,
0
],
[
7.699773699047655,
8.552325607797735,
0
],
[
0,
4.69989696,
0
],
[
4.69989696,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.61664309,
0,
0
],
[
0,
-0.61664309,
0
],
[
0,
0,
0.68458158
]
] | -169.716173 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01121619,
0.01121619,
0
],
[
0.01121619,
-0.01121619,
0
],
[
-0.01121619,
-0.01121619,
0
],
[
0.01121619,
0.01121619,
0
],
[
-0.00537195,
0.00537195,
0
],
[
0.00537195,
-0.00537195,
0
],
[
-0.00537195,
-0.00537195,
0
],
[
0.00537195,
0.00537195,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00841898,
0.00841898,
0
],
[
0.00841898,
-0.00841898,
0
],
[
-0.00841898,
-0.00841898,
0
],
[
0.00841898,
0.00841898,
0
],
[
-0.00668158,
0.00832161,
0
],
[
0.00668158,
-0.00832161,
0
],
[
-0.00668158,
-0.00832161,
0
],
[
0.00668158,
0.00832161,
0
],
[
-0.00832161,
-0.00668158,
0
],
[
0.00832161,
0.00668158,
0
],
[
0.00832161,
-0.00668158,
0
],
[
-0.00832161,
0.00668158,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-6
| 6 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39961244,
0,
0
],
[
0,
9.39961244,
0
],
[
0,
0,
3.7241274
]
] |
agm005266153
|
[
[
4.69980622,
4.69980622,
0
],
[
0,
0,
0
],
[
5.987839436474922,
8.111579223525078,
0
],
[
3.4117730035250777,
1.2880332164749224,
0
],
[
1.2880332164749224,
5.987839436474922,
0
],
[
8.111579223525078,
3.4117730035250777,
0
],
[
7.796548016730249,
6.302870643269752,
1.8620637
],
[
1.603064423269752,
3.0967417967302477,
1.8620637
],
[
3.0967417967302477,
7.796548016730249,
1.8620637
],
[
6.302870643269752,
1.603064423269752,
1.8620637
],
[
4.69980622,
4.69980622,
1.8620637
],
[
0,
0,
1.8620637
],
[
5.929172695391907,
8.170245964608094,
1.8620637
],
[
3.4704397446080937,
1.2293664753919065,
1.8620637
],
[
1.2293664753919065,
5.929172695391907,
1.8620637
],
[
8.170245964608094,
3.4704397446080937,
1.8620637
],
[
5.54736222400547,
6.3996994348746705,
0
],
[
3.8522502159945304,
2.9999130051253298,
0
],
[
0.84755600400547,
7.69971922512533,
0
],
[
8.55205643599453,
1.6998932148746706,
0
],
[
2.9999130051253298,
5.54736222400547,
0
],
[
6.3996994348746705,
3.8522502159945304,
0
],
[
1.6998932148746706,
0.84755600400547,
0
],
[
7.69971922512533,
8.55205643599453,
0
],
[
0,
4.69980622,
0
],
[
4.69980622,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.50933936,
0,
0
],
[
0,
-0.50933936,
0
],
[
0,
0,
1.05240924
]
] | -169.716197 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00403523,
0.00403523,
0
],
[
0.00403523,
-0.00403523,
0
],
[
-0.00403523,
-0.00403523,
0
],
[
0.00403523,
0.00403523,
0
],
[
-0.00573169,
0.00573169,
0
],
[
0.00573169,
-0.00573169,
0
],
[
-0.00573169,
-0.00573169,
0
],
[
0.00573169,
0.00573169,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00638129,
0.00638129,
0
],
[
0.00638129,
-0.00638129,
0
],
[
-0.00638129,
-0.00638129,
0
],
[
0.00638129,
0.00638129,
0
],
[
-0.00527468,
0.01352963,
0
],
[
0.00527468,
-0.01352963,
0
],
[
-0.00527468,
-0.01352963,
0
],
[
0.00527468,
0.01352963,
0
],
[
-0.01352963,
-0.00527468,
0
],
[
0.01352963,
0.00527468,
0
],
[
0.01352963,
-0.00527468,
0
],
[
-0.01352963,
0.00527468,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-7
| 7 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39888955,
0,
0
],
[
0,
9.39888955,
0
],
[
0,
0,
3.72457356
]
] |
agm005266153
|
[
[
4.699444775,
4.699444775,
0
],
[
0,
0,
0
],
[
5.987253458350201,
8.111080866649798,
0
],
[
3.4116360916497994,
1.2878086833502005,
0
],
[
1.2878086833502005,
5.987253458350201,
0
],
[
8.111080866649798,
3.4116360916497994,
0
],
[
7.795886379912579,
6.302447945087421,
1.86228678
],
[
1.6030031700874199,
3.09644160491258,
1.86228678
],
[
3.09644160491258,
7.795886379912579,
1.86228678
],
[
6.302447945087421,
1.6030031700874199,
1.86228678
],
[
4.699444775,
4.699444775,
1.86228678
],
[
0,
0,
1.86228678
],
[
5.928404191210785,
8.169930133789213,
1.86228678
],
[
3.470485358789215,
1.2289594162107855,
1.86228678
],
[
1.2289594162107855,
5.928404191210785,
1.86228678
],
[
8.169930133789213,
3.470485358789215,
1.86228678
],
[
5.546868018540473,
6.399425029542051,
0
],
[
3.852021531459527,
2.9994645204579484,
0
],
[
0.847423243540473,
7.698909295457948,
0
],
[
8.551466306459526,
1.6999802545420515,
0
],
[
2.9994645204579484,
5.546868018540473,
0
],
[
6.399425029542051,
3.852021531459527,
0
],
[
1.6999802545420515,
0.847423243540473,
0
],
[
7.698909295457948,
8.551466306459526,
0
],
[
0,
4.699444775,
0
],
[
4.699444775,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.2280988,
0,
0
],
[
0,
-0.2280988,
0
],
[
0,
0,
0.66874702
]
] | -169.716274 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00427265,
0.00427265,
0
],
[
0.00427265,
-0.00427265,
0
],
[
-0.00427265,
-0.00427265,
0
],
[
0.00427265,
0.00427265,
0
],
[
-0.00576487,
0.00576487,
0
],
[
0.00576487,
-0.00576487,
0
],
[
-0.00576487,
-0.00576487,
0
],
[
0.00576487,
0.00576487,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0051072,
0.0051072,
0
],
[
0.0051072,
-0.0051072,
0
],
[
-0.0051072,
-0.0051072,
0
],
[
0.0051072,
0.0051072,
0
],
[
-0.00652537,
0.00882898,
0
],
[
0.00652537,
-0.00882898,
0
],
[
-0.00652537,
-0.00882898,
0
],
[
0.00652537,
0.00882898,
0
],
[
-0.00882898,
-0.00652537,
0
],
[
0.00882898,
0.00652537,
0
],
[
0.00882898,
-0.00652537,
0
],
[
-0.00882898,
0.00652537,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-8
| 8 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39731938,
0,
0
],
[
0,
9.39731938,
0
],
[
0,
0,
3.72554266
]
] |
agm005266153
|
[
[
4.69865969,
4.69865969,
0
],
[
0,
0,
0
],
[
5.985980616959378,
8.109998453040623,
0
],
[
3.4113387630406224,
1.2873209269593782,
0
],
[
1.2873209269593782,
5.985980616959378,
0
],
[
8.109998453040623,
3.4113387630406224,
0
],
[
7.794449342587773,
6.301529727412228,
1.86277133
],
[
1.6028700374122276,
3.095789652587773,
1.86277133
],
[
3.095789652587773,
7.794449342587773,
1.86277133
],
[
6.301529727412228,
1.6028700374122276,
1.86277133
],
[
4.69865969,
4.69865969,
1.86277133
],
[
0,
0,
1.86277133
],
[
5.926735122954974,
8.169243947045027,
1.86277133
],
[
3.470584257045026,
1.2280754329549741,
1.86277133
],
[
1.2280754329549741,
5.926735122954974,
1.86277133
],
[
8.169243947045027,
3.470584257045026,
1.86277133
],
[
5.545794671623201,
6.398828726514004,
0
],
[
3.8515247083767994,
2.9984906534859967,
0
],
[
0.8471349816232011,
7.697150343485998,
0
],
[
8.5501843983768,
1.7001690365140032,
0
],
[
2.9984906534859967,
5.545794671623201,
0
],
[
6.398828726514004,
3.8515247083767994,
0
],
[
1.7001690365140032,
0.8471349816232011,
0
],
[
7.697150343485998,
8.5501843983768,
0
],
[
0,
4.69865969,
0
],
[
4.69865969,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.38041577,
0,
0
],
[
0,
0.38041577,
0
],
[
0,
0,
-0.1210836
]
] | -169.716332 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00344231,
0.00344231,
0
],
[
0.00344231,
-0.00344231,
0
],
[
-0.00344231,
-0.00344231,
0
],
[
0.00344231,
0.00344231,
0
],
[
-0.00611085,
0.00611085,
0
],
[
0.00611085,
-0.00611085,
0
],
[
-0.00611085,
-0.00611085,
0
],
[
0.00611085,
0.00611085,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00233485,
0.00233485,
0
],
[
0.00233485,
-0.00233485,
0
],
[
-0.00233485,
-0.00233485,
0
],
[
0.00233485,
0.00233485,
0
],
[
-0.00934063,
-0.0024046,
0
],
[
0.00934063,
0.0024046,
0
],
[
-0.00934063,
0.0024046,
0
],
[
0.00934063,
-0.0024046,
0
],
[
0.0024046,
-0.00934063,
0
],
[
-0.0024046,
0.00934063,
0
],
[
-0.0024046,
-0.00934063,
0
],
[
0.0024046,
0.00934063,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-9
| 9 | 0 |
[
"Eu",
"O",
"Sn"
] | 22 |
A7B2C2
|
Eu2O7Sn2
|
Eu4 Sn4 O14
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
5.328644,
5.328644
],
[
5.328644,
0,
5.328644
],
[
5.328644,
5.328644,
0
]
] |
agm005266154
|
[
[
6.660805,
6.660805,
6.660805
],
[
3.996483,
6.660805,
3.996483
],
[
3.996483,
3.996483,
6.660805
],
[
6.660805,
3.996483,
3.996483
],
[
1.332161,
1.332161,
1.332161
],
[
3.996483,
1.332161,
3.996483
],
[
3.996483,
3.996483,
1.332161
],
[
1.332161,
3.996483,
3.996483
],
[
2.6643220000000003,
2.6643220000000003,
4.896256511264
],
[
5.328644000000001,
8.425353488736,
5.328644000000001
],
[
5.328644000000001,
2.231934511264,
5.328644000000001
],
[
5.328644000000001,
5.328644000000001,
2.231934511264
],
[
8.425353488736,
5.328644000000001,
5.328644000000001
],
[
2.231934511264,
5.328644000000001,
5.328644000000001
],
[
4.896256511264,
2.6643220000000003,
2.6643220000000003
],
[
2.6643220000000003,
4.896256511264,
2.6643220000000003
],
[
2.6643220000000003,
0.43238748873599997,
2.6643220000000003
],
[
0.43238748873599997,
2.6643220000000003,
2.6643220000000003
],
[
5.328644000000001,
5.328644000000001,
8.425353488736
],
[
2.6643220000000003,
2.6643220000000003,
0.43238748873599997
],
[
5.328644,
5.328644,
5.328644
],
[
7.992965999999999,
7.992965999999999,
7.992965999999999
]
] |
[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Eu",
"Eu",
"Eu",
"Eu",
"Sn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
[
-0.6909073,
0,
0
],
[
0,
-0.6909073,
0
],
[
0,
0,
-0.6909073
]
] | -175.496764 | -185.114764 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00477199
],
[
0,
-0.00477199,
0
],
[
0,
0.00477199,
0
],
[
0,
0,
0.00477199
],
[
-0.00477199,
0,
0
],
[
0.00477199,
0,
0
],
[
0.00477199,
0,
0
],
[
0,
0.00477199,
0
],
[
0,
-0.00477199,
0
],
[
-0.00477199,
0,
0
],
[
0,
0,
-0.00477199
],
[
0,
0,
-0.00477199
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 227 |
agm005266154-pbe-0
| 0 | 0 |
[
"Eu",
"O",
"Sn"
] | 22 |
A7B2C2
|
Eu2O7Sn2
|
Eu4 Sn4 O14
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
5.32711919,
5.32711919
],
[
5.32711919,
0,
5.32711919
],
[
5.32711919,
5.32711919,
0
]
] |
agm005266154
|
[
[
6.658898987500001,
6.658898987500001,
6.658898987500001
],
[
3.9953393925000005,
6.658898987500001,
3.9953393925000005
],
[
3.9953393925000005,
3.9953393925000005,
6.658898987500001
],
[
6.658898987500001,
3.9953393925000005,
3.9953393925000005
],
[
1.3317797975,
1.3317797975,
1.3317797975
],
[
3.9953393925000005,
1.3317797975,
3.9953393925000005
],
[
3.9953393925000005,
3.9953393925000005,
1.3317797975
],
[
1.3317797975,
3.9953393925000005,
3.9953393925000005
],
[
2.663559595,
2.663559595,
4.895085561995648
],
[
5.327119190000001,
8.422712413004353,
5.327119190000001
],
[
5.327119190000001,
2.2315259669956484,
5.327119190000001
],
[
5.327119190000001,
5.327119190000001,
2.2315259669956484
],
[
8.422712413004353,
5.327119190000001,
5.327119190000001
],
[
2.2315259669956484,
5.327119190000001,
5.327119190000001
],
[
4.895085561995648,
2.663559595,
2.663559595
],
[
2.663559595,
4.895085561995648,
2.663559595
],
[
2.663559595,
0.432033628004352,
2.663559595
],
[
0.432033628004352,
2.663559595,
2.663559595
],
[
5.327119190000001,
5.327119190000001,
8.422712413004353
],
[
2.663559595,
2.663559595,
0.432033628004352
],
[
5.32711919,
5.32711919,
5.32711919
],
[
7.990678785,
7.990678785,
7.990678785
]
] |
[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Eu",
"Eu",
"Eu",
"Eu",
"Sn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
[
0.55912978,
0,
0
],
[
0,
0.55912978,
0
],
[
0,
0,
0.55912978
]
] | -175.496783 | -185.114783 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00539624
],
[
0,
-0.00539624,
0
],
[
0,
0.00539624,
0
],
[
0,
0,
0.00539624
],
[
-0.00539624,
0,
0
],
[
0.00539624,
0,
0
],
[
0.00539624,
0,
0
],
[
0,
0.00539624,
0
],
[
0,
-0.00539624,
0
],
[
-0.00539624,
0,
0
],
[
0,
0,
-0.00539624
],
[
0,
0,
-0.00539624
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 227 |
agm005266154-pbe-1
| 1 | 0 |
[
"Eu",
"O",
"Sn"
] | 22 |
A7B2C2
|
Eu2O7Sn2
|
Eu4 Sn4 O14
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
5.32775922,
5.32775922
],
[
5.32775922,
0,
5.32775922
],
[
5.32775922,
5.32775922,
0
]
] |
agm005266154
|
[
[
6.659699025,
6.659699025,
6.659699025
],
[
3.995819415,
6.659699025,
3.995819415
],
[
3.995819415,
3.995819415,
6.659699025
],
[
6.659699025,
3.995819415,
3.995819415
],
[
1.331939805,
1.331939805,
1.331939805
],
[
3.995819415,
1.331939805,
3.995819415
],
[
3.995819415,
3.995819415,
1.331939805
],
[
1.331939805,
3.995819415,
3.995819415
],
[
2.66387961,
2.66387961,
4.895577039498373
],
[
5.32775922,
8.423821010501626,
5.32775922
],
[
5.32775922,
2.2316974294983734,
5.32775922
],
[
5.32775922,
5.32775922,
2.2316974294983734
],
[
8.423821010501626,
5.32775922,
5.32775922
],
[
2.2316974294983734,
5.32775922,
5.32775922
],
[
4.895577039498373,
2.66387961,
2.66387961
],
[
2.66387961,
4.895577039498373,
2.66387961
],
[
2.66387961,
0.4321821805016268,
2.66387961
],
[
0.4321821805016268,
2.66387961,
2.66387961
],
[
5.32775922,
5.32775922,
8.423821010501626
],
[
2.66387961,
2.66387961,
0.4321821805016268
],
[
5.32775922,
5.32775922,
5.32775922
],
[
7.991638829999999,
7.991638829999999,
7.991638829999999
]
] |
[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Eu",
"Eu",
"Eu",
"Eu",
"Sn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
[
0.04552146,
0,
0
],
[
0,
0.04552146,
0
],
[
0,
0,
0.04552146
]
] | -175.4968 | -185.1148 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00503841
],
[
0,
-0.00503841,
0
],
[
0,
0.00503841,
0
],
[
0,
0,
0.00503841
],
[
-0.00503841,
0,
0
],
[
0.00503841,
0,
0
],
[
0.00503841,
0,
0
],
[
0,
0.00503841,
0
],
[
0,
-0.00503841,
0
],
[
-0.00503841,
0,
0
],
[
0,
0,
-0.00503841
],
[
0,
0,
-0.00503841
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 227 |
agm005266154-pbe-2
| 2 | 0 |
[
"Eu",
"O",
"Sn"
] | 22 |
A7B2C2
|
Eu2O7Sn2
|
Eu4 Sn4 O14
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
5.32770829,
5.32770829
],
[
5.32770829,
0,
5.32770829
],
[
5.32770829,
5.32770829,
0
]
] |
agm005266154
|
[
[
6.6596353625,
6.6596353625,
6.6596353625
],
[
3.9957812175000003,
6.6596353625,
3.9957812175000003
],
[
3.9957812175000003,
3.9957812175000003,
6.6596353625
],
[
6.6596353625,
3.9957812175000003,
3.9957812175000003
],
[
1.3319270725,
1.3319270725,
1.3319270725
],
[
3.9957812175000003,
1.3319270725,
3.9957812175000003
],
[
3.9957812175000003,
3.9957812175000003,
1.3319270725
],
[
1.3319270725,
3.9957812175000003,
3.9957812175000003
],
[
2.6638541450000006,
2.6638541450000006,
4.895537912785926
],
[
5.32770829,
8.423732812214075,
5.32770829
],
[
5.32770829,
2.231683767785925,
5.32770829
],
[
5.32770829,
5.32770829,
2.231683767785925
],
[
8.423732812214075,
5.32770829,
5.32770829
],
[
2.231683767785925,
5.32770829,
5.32770829
],
[
4.895537912785926,
2.6638541450000006,
2.6638541450000006
],
[
2.6638541450000006,
4.895537912785926,
2.6638541450000006
],
[
2.6638541450000006,
0.43217037721407503,
2.6638541450000006
],
[
0.43217037721407503,
2.6638541450000006,
2.6638541450000006
],
[
5.32770829,
5.32770829,
8.423732812214075
],
[
2.6638541450000006,
2.6638541450000006,
0.43217037721407503
],
[
5.32770829,
5.32770829,
5.32770829
],
[
7.9915624350000005,
7.9915624350000005,
7.9915624350000005
]
] |
[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Eu",
"Eu",
"Eu",
"Eu",
"Sn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
[
0.08114906,
0,
0
],
[
0,
0.08114906,
0
],
[
0,
0,
0.08114906
]
] | -175.4968 | -185.1148 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00361065
],
[
0,
-0.00361065,
0
],
[
0,
0.00361065,
0
],
[
0,
0,
0.00361065
],
[
-0.00361065,
0,
0
],
[
0.00361065,
0,
0
],
[
0.00361065,
0,
0
],
[
0,
0.00361065,
0
],
[
0,
-0.00361065,
0
],
[
-0.00361065,
0,
0
],
[
0,
0,
-0.00361065
],
[
0,
0,
-0.00361065
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 227 |
agm005266154-pbe-3
| 3 | 0 |
[
"Eu",
"O",
"Sn"
] | 22 |
A7B2C2
|
Eu2O7Sn2
|
Eu4 Sn4 O14
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
5.32770829,
5.32770829
],
[
5.32770829,
0,
5.32770829
],
[
5.32770829,
5.32770829,
0
]
] |
agm005266154
|
[
[
6.6596353625,
6.6596353625,
6.6596353625
],
[
3.9957812175000003,
6.6596353625,
3.9957812175000003
],
[
3.9957812175000003,
3.9957812175000003,
6.6596353625
],
[
6.6596353625,
3.9957812175000003,
3.9957812175000003
],
[
1.3319270725,
1.3319270725,
1.3319270725
],
[
3.9957812175000003,
1.3319270725,
3.9957812175000003
],
[
3.9957812175000003,
3.9957812175000003,
1.3319270725
],
[
1.3319270725,
3.9957812175000003,
3.9957812175000003
],
[
2.6638541450000006,
2.6638541450000006,
4.895537912785926
],
[
5.32770829,
8.423732812214075,
5.32770829
],
[
5.32770829,
2.231683767785925,
5.32770829
],
[
5.32770829,
5.32770829,
2.231683767785925
],
[
8.423732812214075,
5.32770829,
5.32770829
],
[
2.231683767785925,
5.32770829,
5.32770829
],
[
4.895537912785926,
2.6638541450000006,
2.6638541450000006
],
[
2.6638541450000006,
4.895537912785926,
2.6638541450000006
],
[
2.6638541450000006,
0.43217037721407503,
2.6638541450000006
],
[
0.43217037721407503,
2.6638541450000006,
2.6638541450000006
],
[
5.32770829,
5.32770829,
8.423732812214075
],
[
2.6638541450000006,
2.6638541450000006,
0.43217037721407503
],
[
5.32770829,
5.32770829,
5.32770829
],
[
7.9915624350000005,
7.9915624350000005,
7.9915624350000005
]
] |
[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Eu",
"Eu",
"Eu",
"Eu",
"Sn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
[
0.06502177,
0,
0
],
[
0,
0.06502177,
0
],
[
0,
0,
0.06502177
]
] | -175.49659 | -185.11459 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00505659
],
[
0,
-0.00505659,
0
],
[
0,
0.00505659,
0
],
[
0,
0,
0.00505659
],
[
-0.00505659,
0,
0
],
[
0.00505659,
0,
0
],
[
0.00505659,
0,
0
],
[
0,
0.00505659,
0
],
[
0,
-0.00505659,
0
],
[
-0.00505659,
0,
0
],
[
0,
0,
-0.00505659
],
[
0,
0,
-0.00505659
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 227 |
agm005266154-pbe-4
| 4 | 1 |
[
"Eu",
"O",
"Sn"
] | 22 |
A7B2C2
|
Eu2O7Sn2
|
Eu4 Sn4 O14
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
5.32785169,
5.32785169
],
[
5.32785169,
0,
5.32785169
],
[
5.32785169,
5.32785169,
0
]
] |
agm005266154
|
[
[
6.6598146125,
6.6598146125,
6.6598146125
],
[
3.9958887675,
6.6598146125,
3.9958887675
],
[
3.9958887675,
3.9958887675,
6.6598146125
],
[
6.6598146125,
3.9958887675,
3.9958887675
],
[
1.3319629225,
1.3319629225,
1.3319629225
],
[
3.9958887675,
1.3319629225,
3.9958887675
],
[
3.9958887675,
3.9958887675,
1.3319629225
],
[
1.3319629225,
3.9958887675,
3.9958887675
],
[
2.663925845,
2.663925845,
4.895913696143827
],
[
5.327851690000001,
8.423715528856174,
5.327851690000001
],
[
5.327851690000001,
2.231987851143827,
5.327851690000001
],
[
5.327851690000001,
5.327851690000001,
2.231987851143827
],
[
8.423715528856174,
5.327851690000001,
5.327851690000001
],
[
2.231987851143827,
5.327851690000001,
5.327851690000001
],
[
4.895913696143827,
2.663925845,
2.663925845
],
[
2.663925845,
4.895913696143827,
2.663925845
],
[
2.663925845,
0.431937993856173,
2.663925845
],
[
0.431937993856173,
2.663925845,
2.663925845
],
[
5.327851690000001,
5.327851690000001,
8.423715528856174
],
[
2.663925845,
2.663925845,
0.431937993856173
],
[
5.32785169,
5.32785169,
5.32785169
],
[
7.991777535000001,
7.991777535000001,
7.991777535000001
]
] |
[{"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Eu",
"Eu",
"Eu",
"Eu",
"Sn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
[
-0.07455503,
0,
0
],
[
0,
-0.07455503,
0
],
[
0,
0,
-0.07455503
]
] | -175.496601 | -185.114601 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00138122
],
[
0,
-0.00138122,
0
],
[
0,
0.00138122,
0
],
[
0,
0,
0.00138122
],
[
-0.00138122,
0,
0
],
[
0.00138122,
0,
0
],
[
0.00138122,
0,
0
],
[
0,
0.00138122,
0
],
[
0,
-0.00138122,
0
],
[
-0.00138122,
0,
0
],
[
0,
0,
-0.00138122
],
[
0,
0,
-0.00138122
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 227 |
agm005266154-pbe-5
| 5 | 1 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52643801,
-4.37591899,
0
],
[
2.52643801,
4.37591899,
0
],
[
0,
0,
8.304726
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52643801,
0,
6.240470086536
],
[
1.263219005,
-2.187959495,
6.240470086536
],
[
1.263219005,
2.187959495,
6.240470086536
],
[
2.52643801,
0,
2.064255913464
],
[
1.263219005,
-2.187959495,
2.064255913464
],
[
1.263219005,
2.187959495,
2.064255913464
],
[
2.52643801,
-1.4586396925061267,
0
],
[
2.52643801,
1.4586396925061267,
0
],
[
2.52643801,
-1.4586396925061267,
4.152363
],
[
2.52643801,
1.4586396925061267,
4.152363
],
[
0,
0,
5.458953846306001
],
[
0,
0,
2.8457721536940004
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
-2.54246767,
0,
0
],
[
0,
-2.54246767,
0
],
[
0,
0,
-19.19176805
]
] | -94.499721 | -94.499721 |
[
[
0,
0,
0
],
[
0,
0,
-0.01409544
],
[
0,
0,
-0.01409544
],
[
0,
0,
-0.01409544
],
[
0,
0,
0.01409544
],
[
0,
0,
0.01409544
],
[
0,
0,
0.01409544
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.08995636
],
[
0,
0,
-0.08995636
]
] |
pbe
| true | 191 |
agm005266157-pbe-0
| 0 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52370604,
-4.37118709,
0
],
[
2.52370604,
4.37118709,
0
],
[
0,
0,
8.23693832
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52370604,
0,
6.188857542917878
],
[
1.26185302,
-2.185593545,
6.188857542917878
],
[
1.26185302,
2.185593545,
6.188857542917878
],
[
2.52370604,
0,
2.048080777082122
],
[
1.26185302,
-2.185593545,
2.048080777082122
],
[
1.26185302,
2.185593545,
2.048080777082122
],
[
2.52370604,
-1.4570623924745807,
0
],
[
2.52370604,
1.4570623924745807,
0
],
[
2.52370604,
-1.4570623924745807,
4.11846916
],
[
2.52370604,
1.4570623924745807,
4.11846916
],
[
0,
0,
5.418699197312419
],
[
0,
0,
2.8182391226875807
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
8.80608528,
0,
0
],
[
0,
8.80608528,
0
],
[
0,
0,
13.81328044
]
] | -94.502269 | -94.502269 |
[
[
0,
0,
0
],
[
0,
0,
-0.00378279
],
[
0,
0,
-0.00378279
],
[
0,
0,
-0.00378279
],
[
0,
0,
0.00378279
],
[
0,
0,
0.00378279
],
[
0,
0,
0.00378279
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0066419
],
[
0,
0,
-0.0066419
]
] |
pbe
| true | 191 |
agm005266157-pbe-1
| 1 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52485902,
-4.3731841,
0
],
[
2.52485902,
4.3731841,
0
],
[
0,
0,
8.26554691
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52485902,
0,
6.210640696536113
],
[
1.26242951,
-2.18659205,
6.210640696536113
],
[
1.26242951,
2.18659205,
6.210640696536113
],
[
2.52485902,
0,
2.0549062134638865
],
[
1.26242951,
-2.18659205,
2.0549062134638865
],
[
1.26242951,
2.18659205,
2.0549062134638865
],
[
2.52485902,
-1.457728062487894,
0
],
[
2.52485902,
1.457728062487894,
0
],
[
2.52485902,
-1.457728062487894,
4.132773455
],
[
2.52485902,
1.457728062487894,
4.132773455
],
[
0,
0,
5.435681615735061
],
[
0,
0,
2.8298652942649385
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
3.96331241,
0,
0
],
[
0,
3.96331241,
0
],
[
0,
0,
-0.3733602
]
] | -94.505389 | -94.505389 |
[
[
0,
0,
0
],
[
0,
0,
-0.00795208
],
[
0,
0,
-0.00795208
],
[
0,
0,
-0.00795208
],
[
0,
0,
0.00795208
],
[
0,
0,
0.00795208
],
[
0,
0,
0.00795208
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.04331889
],
[
0,
0,
-0.04331889
]
] |
pbe
| true | 191 |
agm005266157-pbe-2
| 2 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52848289,
-4.37946083,
0
],
[
2.52848289,
4.37946083,
0
],
[
0,
0,
8.25818178
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52848289,
0,
6.204693544912513
],
[
1.264241445,
-2.189730415,
6.204693544912513
],
[
1.264241445,
2.189730415,
6.204693544912513
],
[
2.52848289,
0,
2.0534882350874866
],
[
1.264241445,
-2.189730415,
2.0534882350874866
],
[
1.264241445,
2.189730415,
2.0534882350874866
],
[
2.52848289,
-1.4598203058630723,
0
],
[
2.52848289,
1.4598203058630723,
0
],
[
2.52848289,
-1.4598203058630723,
4.12909089
],
[
2.52848289,
1.4598203058630723,
4.12909089
],
[
0,
0,
5.433146320770681
],
[
0,
0,
2.8250354592293183
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
-1.11808212,
0,
0
],
[
0,
-1.11808212,
0
],
[
0,
0,
0.65073314
]
] | -94.505938 | -94.505938 |
[
[
0,
0,
0
],
[
0,
0,
-0.00527865
],
[
0,
0,
-0.00527865
],
[
0,
0,
-0.00527865
],
[
0,
0,
0.00527865
],
[
0,
0,
0.00527865
],
[
0,
0,
0.00527865
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01236627
],
[
0,
0,
-0.01236627
]
] |
pbe
| true | 191 |
agm005266157-pbe-3
| 3 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52770907,
-4.37812053,
0
],
[
2.52770907,
4.37812053,
0
],
[
0,
0,
8.25975449
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52770907,
0,
6.205963479952339
],
[
1.263854535,
-2.189060265,
6.205963479952339
],
[
1.263854535,
2.189060265,
6.205963479952339
],
[
2.52770907,
0,
2.0537910100476617
],
[
1.263854535,
-2.189060265,
2.0537910100476617
],
[
1.263854535,
2.189060265,
2.0537910100476617
],
[
2.52770907,
-1.4593735391874703,
0
],
[
2.52770907,
1.4593735391874703,
0
],
[
2.52770907,
-1.4593735391874703,
4.129877245
],
[
2.52770907,
1.4593735391874703,
4.129877245
],
[
0,
0,
5.433687585805901
],
[
0,
0,
2.8260669041941
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
-0.10537212,
0,
0
],
[
0,
-0.10537212,
0
],
[
0,
0,
0.35771847
]
] | -94.505973 | -94.505973 |
[
[
0,
0,
0
],
[
0,
0,
-0.0056758
],
[
0,
0,
-0.0056758
],
[
0,
0,
-0.0056758
],
[
0,
0,
0.0056758
],
[
0,
0,
0.0056758
],
[
0,
0,
0.0056758
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01916738
],
[
0,
0,
-0.01916738
]
] |
pbe
| true | 191 |
agm005266157-pbe-4
| 4 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52777143,
-4.37822855,
0
],
[
2.52777143,
4.37822855,
0
],
[
0,
0,
8.25962774
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52777143,
0,
6.205861143106881
],
[
1.263885715,
-2.189114275,
6.205861143106881
],
[
1.263885715,
2.189114275,
6.205861143106881
],
[
2.52777143,
0,
2.0537665968931202
],
[
1.263885715,
-2.189114275,
2.0537665968931202
],
[
1.263885715,
2.189114275,
2.0537665968931202
],
[
2.52777143,
-1.4594095458548573,
0
],
[
2.52777143,
1.4594095458548573,
0
],
[
2.52777143,
-1.4594095458548573,
4.12981387
],
[
2.52777143,
1.4594095458548573,
4.12981387
],
[
0,
0,
5.433644014599892
],
[
0,
0,
2.8259837254001083
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
-0.1858361,
0,
0
],
[
0,
-0.1858361,
0
],
[
0,
0,
0.41152069
]
] | -94.505974 | -94.505974 |
[
[
0,
0,
0
],
[
0,
0,
-0.00576684
],
[
0,
0,
-0.00576684
],
[
0,
0,
-0.00576684
],
[
0,
0,
0.00576684
],
[
0,
0,
0.00576684
],
[
0,
0,
0.00576684
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01811281
],
[
0,
0,
-0.01811281
]
] |
pbe
| true | 191 |
agm005266157-pbe-5
| 5 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.52768221,
-4.37807401,
0
],
[
2.52768221,
4.37807401,
0
],
[
0,
0,
8.26071986
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.52768221,
0,
6.206427193346685
],
[
1.263841105,
-2.189037005,
6.206427193346685
],
[
1.263841105,
2.189037005,
6.206427193346685
],
[
2.52768221,
0,
2.0542926666533146
],
[
1.263841105,
-2.189037005,
2.0542926666533146
],
[
1.263841105,
2.189037005,
2.0542926666533146
],
[
2.52768221,
-1.4593580325204936,
0
],
[
2.52768221,
1.4593580325204936,
0
],
[
2.52768221,
-1.4593580325204936,
4.13035993
],
[
2.52768221,
1.4593580325204936,
4.13035993
],
[
0,
0,
5.435185818024634
],
[
0,
0,
2.825534041975366
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
-0.22036662,
0,
0
],
[
0,
-0.22036662,
0
],
[
0,
0,
-0.11778663
]
] | -94.506005 | -94.506005 |
[
[
0,
0,
0
],
[
0,
0,
-0.00191041
],
[
0,
0,
-0.00191041
],
[
0,
0,
-0.00191041
],
[
0,
0,
0.00191041
],
[
0,
0,
0.00191041
],
[
0,
0,
0.00191041
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00759265
],
[
0,
0,
-0.00759265
]
] |
pbe
| true | 191 |
agm005266157-pbe-6
| 6 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.5276439,
-4.37800765,
0
],
[
2.5276439,
4.37800765,
0
],
[
0,
0,
8.26118885
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.5276439,
0,
6.20667025842826
],
[
1.26382195,
-2.189003825,
6.20667025842826
],
[
1.26382195,
2.189003825,
6.20667025842826
],
[
2.5276439,
0,
2.0545185915717394
],
[
1.26382195,
-2.189003825,
2.0545185915717394
],
[
1.26382195,
2.189003825,
2.0545185915717394
],
[
2.5276439,
-1.459335912520051,
0
],
[
2.5276439,
1.459335912520051,
0
],
[
2.5276439,
-1.459335912520051,
4.130594425
],
[
2.5276439,
1.459335912520051,
4.130594425
],
[
0,
0,
5.4358478888314
],
[
0,
0,
2.825340961168599
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
-0.12381565,
0,
0
],
[
0,
-0.12381565,
0
],
[
0,
0,
-0.21750257
]
] | -94.506009 | -94.506009 |
[
[
0,
0,
0
],
[
0,
0,
-0.00001772
],
[
0,
0,
-0.00001772
],
[
0,
0,
-0.00001772
],
[
0,
0,
0.00001772
],
[
0,
0,
0.00001772
],
[
0,
0,
0.00001772
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00376762
],
[
0,
0,
-0.00376762
]
] |
pbe
| true | 191 |
agm005266157-pbe-7
| 7 | 0 |
[
"Cr",
"Ge",
"Sc"
] | 13 |
A6B6C
|
Cr6Ge6Sc
|
Sc Cr6 Ge6
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.5276439,
-4.37800765,
0
],
[
2.5276439,
4.37800765,
0
],
[
0,
0,
8.26118885
]
] |
agm005266157
|
[
[
0,
0,
0
],
[
2.5276439,
0,
6.20667025842826
],
[
1.26382195,
-2.189003825,
6.20667025842826
],
[
1.26382195,
2.189003825,
6.20667025842826
],
[
2.5276439,
0,
2.0545185915717394
],
[
1.26382195,
-2.189003825,
2.0545185915717394
],
[
1.26382195,
2.189003825,
2.0545185915717394
],
[
2.5276439,
-1.459335912520051,
0
],
[
2.5276439,
1.459335912520051,
0
],
[
2.5276439,
-1.459335912520051,
4.130594425
],
[
2.5276439,
1.459335912520051,
4.130594425
],
[
0,
0,
5.4358478888314
],
[
0,
0,
2.825340961168599
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2024-05-07 00:00:00
|
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
[
0.02246347,
0,
0
],
[
0,
0.02246347,
0
],
[
0,
0,
0.08122963
]
] | -94.502809 | -94.502809 |
[
[
0,
0,
0
],
[
0,
0,
0.00067985
],
[
0,
0,
0.00067985
],
[
0,
0,
0.00067985
],
[
0,
0,
-0.00067985
],
[
0,
0,
-0.00067985
],
[
0,
0,
-0.00067985
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00492262
],
[
0,
0,
-0.00492262
]
] |
pbe
| true | 191 |
agm005266157-pbe-8
| 8 | 1 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.03984133,
-5.50322689,
0
],
[
3.03984134,
5.50322689,
0
],
[
0,
0,
9.93678071
]
] |
agm005266158
|
[
[
3.039841331668879,
-3.6663830422732753,
0
],
[
3.039841336654302,
1.8208000702452314,
0
],
[
1.4827102729180817,
-0.8632546608077504,
4.968390355
],
[
1.5340673890981775,
-0.8930694380974346,
0
],
[
4.596972395513285,
-0.8632546608077498,
4.968390355
],
[
4.545615279279012,
-0.8930694380974344,
0
],
[
1.5047970017378671,
0.9418138300174584,
2.655899767134587
],
[
1.5047970017378671,
0.9418138300174584,
7.280880942865413
],
[
4.5748856699735185,
0.9418138300174577,
2.655899767134587
],
[
4.5748856699735185,
0.9418138300174577,
7.280880942865413
],
[
3.039841333219492,
-1.9597079006920235,
2.6660573431119636
],
[
3.039841333219492,
-1.9597079006920235,
7.2707233668880376
],
[
3.039841338280161,
3.6102937135522444,
2.4866020645235767
],
[
3.039841338280161,
3.6102937135522444,
7.4501786454764245
],
[
3.039841336776201,
1.95496731098444,
4.968390355
],
[
3.0398413316699076,
-3.6652509184374655,
4.968390355
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
7.51134586,
0,
0
],
[
0,
-3.8853303,
0
],
[
0,
0,
4.67083299
]
] | -37.695149 | -37.695149 |
[
[
0,
0.03571718,
0
],
[
0,
0.02846979,
0
],
[
-0.00892209,
0.06774182,
0
],
[
-0.00267945,
-0.02299183,
0
],
[
0.00892209,
0.06774182,
0
],
[
0.00267945,
-0.02299183,
0
],
[
0.05492023,
0.01380385,
0.00601028
],
[
0.05492023,
0.01380385,
-0.00601028
],
[
-0.05492023,
0.01380385,
0.00601028
],
[
-0.05492023,
0.01380385,
-0.00601028
],
[
0,
-0.05181035,
0.06740621
],
[
0,
-0.05181035,
-0.06740621
],
[
0,
-0.04471807,
0.0462685
],
[
0,
-0.04471807,
-0.0462685
],
[
0,
-0.07682503,
0
],
[
0,
0.06097952,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-0
| 0 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.05412742,
-5.48984893,
0
],
[
3.05412742,
5.48984893,
0
],
[
0,
0,
9.96581991
]
] |
agm005266158
|
[
[
3.05412742,
-3.6557514496071013,
0
],
[
3.0541274199999995,
1.8177439890092784,
0
],
[
1.48924597722185,
-0.8578960571636135,
4.982909955
],
[
1.541147024524201,
-0.8920049277536181,
0
],
[
4.61900886277815,
-0.8578960571636132,
4.982909955
],
[
4.567107815475799,
-0.8920049277536175,
0
],
[
1.5145309148843846,
0.9401886730303565,
2.6639521584238013
],
[
1.5145309148843846,
0.9401886730303565,
7.3018677515762
],
[
4.593723925115615,
0.9401886730303559,
2.6639521584238013
],
[
4.593723925115615,
0.9401886730303559,
7.3018677515762
],
[
3.05412742,
-1.9574374771152938,
2.6771099307927746
],
[
3.05412742,
-1.9574374771152938,
7.288709979207226
],
[
3.05412742,
3.5993653210440497,
2.496107520524984
],
[
3.05412742,
3.5993653210440497,
7.469712389475017
],
[
3.05412742,
1.9465177284056097,
4.982909955
],
[
3.05412742,
-3.653406295941184,
4.982909955
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
3.38101719,
0,
0
],
[
0,
-3.37383856,
0
],
[
0,
0,
1.38927077
]
] | -37.706627 | -37.706627 |
[
[
0,
0.02099192,
0
],
[
0,
0.02101874,
0
],
[
-0.0142643,
0.04474575,
0
],
[
-0.00465193,
-0.02657251,
0
],
[
0.0142643,
0.04474575,
0
],
[
0.00465193,
-0.02657251,
0
],
[
0.04311756,
0.01295125,
0.00933062
],
[
0.04311756,
0.01295125,
-0.00933062
],
[
-0.04311756,
0.01295125,
0.00933062
],
[
-0.04311756,
0.01295125,
-0.00933062
],
[
0,
-0.02577449,
0.06871575
],
[
0,
-0.02577449,
-0.06871575
],
[
0,
-0.02536587,
0.05185724
],
[
0,
-0.02536587,
-0.05185724
],
[
0,
-0.07746146,
0
],
[
0,
0.04958005,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-1
| 1 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07376524,
-5.45352621,
0
],
[
3.07376524,
5.45352621,
0
],
[
0,
0,
9.99443839
]
] |
agm005266158
|
[
[
3.07376524,
-3.631750693328934,
0
],
[
3.07376524,
1.8089475141788556,
0
],
[
1.4904036625282169,
-0.8422083397278013,
4.997219195
],
[
1.5493596785998605,
-0.9005437824967154,
0
],
[
4.6571268174717835,
-0.8422083397278008,
4.997219195
],
[
4.59817080140014,
-0.9005437824967157,
0
],
[
1.5316384998616885,
0.937374389896999,
2.6673985714174524
],
[
1.5316384998616885,
0.937374389896999,
7.327039818582546
],
[
4.615891980138311,
0.9373743898969984,
2.6673985714174524
],
[
4.615891980138311,
0.9373743898969984,
7.327039818582546
],
[
3.07376524,
-1.943497349114072,
2.719145975514285
],
[
3.07376524,
-1.943497349114072,
7.2752924144857145
],
[
3.07376524,
3.5756808089534395,
2.5248461976063563
],
[
3.07376524,
3.5756808089534395,
7.469592192393642
],
[
3.07376524,
1.9156858924304108,
4.997219195
],
[
3.0737652399999997,
-3.621330313587914,
4.997219195
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.21377791,
0,
0
],
[
0,
-0.09812066,
0
],
[
0,
0,
-0.44179324
]
] | -37.717724 | -37.717724 |
[
[
0,
-0.00295492,
0
],
[
0,
-0.00764254,
0
],
[
-0.00007374,
0.0215949,
0
],
[
0.00277128,
-0.00509434,
0
],
[
0.00007374,
0.0215949,
0
],
[
-0.00277128,
-0.00509434,
0
],
[
0.00329633,
0.00256358,
-0.00072797
],
[
0.00329633,
0.00256358,
0.00072797
],
[
-0.00329633,
0.00256358,
-0.00072797
],
[
-0.00329633,
0.00256358,
0.00072797
],
[
0,
-0.00117433,
0.00768625
],
[
0,
-0.00117433,
-0.00768625
],
[
0,
-0.00022534,
-0.01463899
],
[
0,
-0.00022534,
0.01463899
],
[
0,
-0.01426211,
0
],
[
0,
-0.01559654,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-10
| 10 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07317207,
-5.4519153,
0
],
[
3.07317207,
5.4519153,
0
],
[
0,
0,
9.98946013
]
] |
agm005266158
|
[
[
3.07317207,
-3.6315466234085214,
0
],
[
3.07317207,
1.807199029992798,
0
],
[
1.489731224351952,
-0.8392633707114538,
4.994730065
],
[
1.549413762537387,
-0.9015772360541701,
0
],
[
4.656612915648048,
-0.8392633707114534,
4.994730065
],
[
4.596930377462613,
-0.9015772360541701,
0
],
[
1.5311063848088657,
0.9375291282318778,
2.665162389666067
],
[
1.5311063848088657,
0.9375291282318778,
7.3242977403339316
],
[
4.615237755191134,
0.9375291282318776,
2.665162389666067
],
[
4.615237755191134,
0.9375291282318776,
7.3242977403339316
],
[
3.07317207,
-1.9428384301628638,
2.720613583163893
],
[
3.07317207,
-1.9428384301628638,
7.268846546836106
],
[
3.07317207,
3.5748908648024518,
2.522577830500512
],
[
3.07317207,
3.5748908648024518,
7.4668822994994875
],
[
3.07317207,
1.9146760164891838,
4.994730065
],
[
3.07317207,
-3.6229557133553936,
4.994730065
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
0.0867372,
0,
0
],
[
0,
0.27080981,
0
],
[
0,
0,
0.14130002
]
] | -37.717964 | -37.717964 |
[
[
0,
-0.00159697,
0
],
[
0,
-0.0059297,
0
],
[
-0.00422952,
0.01645731,
0
],
[
0.00225159,
-0.00314927,
0
],
[
0.00422952,
0.01645731,
0
],
[
-0.00225159,
-0.00314927,
0
],
[
0.00450035,
0.00099473,
-0.00140416
],
[
0.00450035,
0.00099473,
0.00140416
],
[
-0.00450035,
0.00099473,
-0.00140416
],
[
-0.00450035,
0.00099473,
0.00140416
],
[
0,
-0.00143066,
0.00228163
],
[
0,
-0.00143066,
-0.00228163
],
[
0,
-0.00012325,
-0.01141679
],
[
0,
-0.00012325,
0.01141679
],
[
0,
-0.00759102,
0
],
[
0,
-0.01236948,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-11
| 11 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.0726944,
-5.45061806,
0
],
[
3.0726944,
5.45061806,
0
],
[
0,
0,
9.98545122
]
] |
agm005266158
|
[
[
3.0726944,
-3.631382167029786,
0
],
[
3.0726943999999996,
1.805791289451057,
0
],
[
1.4891897908696001,
-0.8368924209453897,
4.99272561
],
[
1.54945731156176,
-0.9024092860760347,
0
],
[
4.6561990091304,
-0.8368924209453903,
4.99272561
],
[
4.59593148843824,
-0.9024092860760349,
0
],
[
1.53067792519728,
0.9376536365261616,
2.663361887711573
],
[
1.53067792519728,
0.9376536365261616,
7.322089332288428
],
[
4.61471087480272,
0.9376536365261612,
2.663361887711573
],
[
4.61471087480272,
0.9376536365261612,
7.322089332288428
],
[
3.0726944,
-1.9423077964189002,
2.7217945514517443
],
[
3.0726944,
-1.9423077964189002,
7.263656668548255
],
[
3.0726944,
3.574254675192371,
2.520751470768752
],
[
3.0726944,
3.574254675192371,
7.464699749231248
],
[
3.0726944,
1.9138628739739012,
4.99272561
],
[
3.0726944,
-3.6242642049052325,
4.99272561
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
0.33373443,
0,
0
],
[
0,
0.58137013,
0
],
[
0,
0,
0.62327903
]
] | -37.718026 | -37.718026 |
[
[
0,
-0.00045858,
0
],
[
0,
-0.00454636,
0
],
[
-0.00750689,
0.01206206,
0
],
[
0.00186314,
-0.0016495,
0
],
[
0.00750689,
0.01206206,
0
],
[
-0.00186314,
-0.0016495,
0
],
[
0.00537445,
-0.00018156,
-0.00214386
],
[
0.00537445,
-0.00018156,
0.00214386
],
[
-0.00537445,
-0.00018156,
-0.00214386
],
[
-0.00537445,
-0.00018156,
0.00214386
],
[
0,
-0.00154731,
-0.00195239
],
[
0,
-0.00154731,
0.00195239
],
[
0,
0.00009466,
-0.00883806
],
[
0,
0.00009466,
0.00883806
],
[
0,
-0.00234884,
0
],
[
0,
-0.00983983,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-12
| 12 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07318608,
-5.45228524,
0
],
[
3.07318608,
5.45228524,
0
],
[
0,
0,
9.98752089
]
] |
agm005266158
|
[
[
3.07318608,
-3.633101372562228,
0
],
[
3.07318608,
1.8052346318340513,
0
],
[
1.488674847025512,
-0.8345552942862053,
4.993760445
],
[
1.5500635521532993,
-0.9036592476263898,
0
],
[
4.657697312974488,
-0.8345552942862056,
4.993760445
],
[
4.5963086078467015,
-0.9036592476263903,
0
],
[
1.5311214473075858,
0.9382156679089524,
2.6631679509341
],
[
1.5311214473075858,
0.9382156679089524,
7.324352939065901
],
[
4.615250712692415,
0.938215667908953,
2.6631679509341
],
[
4.615250712692415,
0.938215667908953,
7.324352939065901
],
[
3.07318608,
-1.9429479071974471,
2.7241074088956885
],
[
3.07318608,
-1.9429479071974471,
7.263413481104313
],
[
3.07318608,
3.5755313469872974,
2.5200159151408497
],
[
3.07318608,
3.5755313469872974,
7.4675049748591515
],
[
3.07318608,
1.9139972539843906,
4.993760445
],
[
3.07318608,
-3.627817999118963,
4.993760445
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
0.1198842,
0,
0
],
[
0,
0.26239664,
0
],
[
0,
0,
0.35686575
]
] | -37.71817 | -37.71817 |
[
[
0,
0.00026426,
0
],
[
0,
-0.00244057,
0
],
[
-0.007705,
0.0054558,
0
],
[
0.00063498,
0.00020857,
0
],
[
0.007705,
0.0054558,
0
],
[
-0.00063498,
0.00020857,
0
],
[
0.00508158,
-0.00002671,
0.00128908
],
[
0.00508158,
-0.00002671,
-0.00128908
],
[
-0.00508158,
-0.00002671,
0.00128908
],
[
-0.00508158,
-0.00002671,
-0.00128908
],
[
0,
-0.00317304,
-0.00079715
],
[
0,
-0.00317304,
0.00079715
],
[
0,
-0.00122969,
-0.00002899
],
[
0,
-0.00122969,
0.00002899
],
[
0,
0.00623269,
0
],
[
0,
-0.00647283,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-13
| 13 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07354748,
-5.45351066,
0
],
[
3.07354748,
5.45351066,
0
],
[
0,
0,
9.98904214
]
] |
agm005266158
|
[
[
3.07354748,
-3.634365112558622,
0
],
[
3.07354748,
1.8048251737992838,
0
],
[
1.4882963353135992,
-0.8328370251100017,
4.99452107
],
[
1.5505092085397965,
-0.9045782305178345,
0
],
[
4.658798624686401,
-0.8328370251100017,
4.99452107
],
[
4.5965857514602035,
-0.9045782305178354,
0
],
[
1.5314474973654837,
0.9386287513065295,
2.6630253929293937
],
[
1.5314474973654837,
0.9386287513065295,
7.326016747070606
],
[
4.6156474626345165,
0.9386287513065295,
2.6630253929293937
],
[
4.6156474626345165,
0.9386287513065295,
7.326016747070606
],
[
3.07354748,
-1.943418403238047,
2.7258076215739293
],
[
3.07354748,
-1.943418403238047,
7.263234518426071
],
[
3.07354748,
3.5764697708303563,
2.5194750659247247
],
[
3.07354748,
3.5764697708303563,
7.469567074075275
],
[
3.07354748,
1.9140959671213587,
4.99452107
],
[
3.07354748,
-3.630430513687645,
4.99452107
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.09621976,
0,
0
],
[
0,
-0.03130277,
0
],
[
0,
0,
0.09550306
]
] | -37.718197 | -37.718197 |
[
[
0,
0.00093326,
0
],
[
0,
-0.00084468,
0
],
[
-0.00776397,
0.00018252,
0
],
[
-0.00018233,
0.0011595,
0
],
[
0.00776397,
0.00018252,
0
],
[
0.00018233,
0.0011595,
0
],
[
0.00525547,
-0.00029232,
-0.00083293
],
[
0.00525547,
-0.00029232,
0.00083293
],
[
-0.00525547,
-0.00029232,
-0.00083293
],
[
-0.00525547,
-0.00029232,
0.00083293
],
[
0,
-0.0035854,
-0.00359354
],
[
0,
-0.0035854,
0.00359354
],
[
0,
-0.00194286,
0.00279554
],
[
0,
-0.00194286,
-0.00279554
],
[
0,
0.01345217,
0
],
[
0,
-0.00399901,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-14
| 14 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07331086,
-5.45353398,
0
],
[
3.07331086,
5.45353398,
0
],
[
0,
0,
9.99022785
]
] |
agm005266158
|
[
[
3.07331086,
-3.6343799992051884,
0
],
[
3.07331086,
1.8046407089551968,
0
],
[
1.4875051065410383,
-0.8325272809143738,
4.995113925
],
[
1.5504173472337768,
-0.9046064759220143,
0
],
[
4.659116613458962,
-0.8325272809143738,
4.995113925
],
[
4.596204372766223,
-0.904606475922014,
0
],
[
1.5317516859248925,
0.9386423632385731,
2.663192043086924
],
[
1.5317516859248925,
0.9386423632385731,
7.327035806913076
],
[
4.614870034075107,
0.9386423632385732,
2.663192043086924
],
[
4.614870034075107,
0.9386423632385732,
7.327035806913076
],
[
3.07331086,
-1.9437044075263616,
2.7260602472401376
],
[
3.07331086,
-1.9437044075263616,
7.264167602759862
],
[
3.07331086,
3.576358651414493,
2.5198412646444885
],
[
3.07331086,
3.576358651414493,
7.470386585355511
],
[
3.07331086,
1.9150737904140802,
4.995113925
],
[
3.07331086,
-3.6310321837655457,
4.995113925
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.12352696,
0,
0
],
[
0,
-0.06233951,
0
],
[
0,
0,
-0.07716116
]
] | -37.718218 | -37.718218 |
[
[
0,
0.00066503,
0
],
[
0,
0.00035761,
0
],
[
-0.00339691,
0.00134627,
0
],
[
-0.00072034,
0.00101985,
0
],
[
0.00339691,
0.00134627,
0
],
[
0.00072034,
0.00101985,
0
],
[
0.00287716,
-0.00090624,
0.00056283
],
[
0.00287716,
-0.00090624,
-0.00056283
],
[
-0.00287716,
-0.00090624,
0.00056283
],
[
-0.00287716,
-0.00090624,
-0.00056283
],
[
0,
-0.00420448,
-0.00121679
],
[
0,
-0.00420448,
0.00121679
],
[
0,
-0.00055052,
0.00218826
],
[
0,
-0.00055052,
-0.00218826
],
[
0,
0.00948466,
0
],
[
0,
-0.00210457,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-15
| 15 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.0730308,
-5.45356158,
0
],
[
3.0730308,
5.45356158,
0
],
[
0,
0,
9.9916313
]
] |
agm005266158
|
[
[
3.0730308000000006,
-3.634397738151407,
0
],
[
3.0730308,
1.804422319541695,
0
],
[
1.486568631419592,
-0.8321605975606741,
4.99581565
],
[
1.550308668015492,
-0.904640012491732,
0
],
[
4.659492968580409,
-0.8321605975606738,
4.99581565
],
[
4.595752931984508,
-0.9046400124917322,
0
],
[
1.532111654672676,
0.9386584570579193,
2.6633892225906
],
[
1.532111654672676,
0.9386584570579193,
7.3282420774094
],
[
4.613949945327324,
0.9386584570579197,
2.6633892225906
],
[
4.613949945327324,
0.9386584570579197,
7.3282420774094
],
[
3.0730308,
-1.9440428761156128,
2.726359180783651
],
[
3.0730308,
-1.9440428761156128,
7.265272119216348
],
[
3.0730308,
3.5762272144871052,
2.520274591246615
],
[
3.0730308,
3.5762272144871052,
7.471356708753385
],
[
3.0730308,
1.916231239054855,
4.99581565
],
[
3.0730308,
-3.6317442532290416,
4.99581565
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.0552918,
0,
0
],
[
0,
0.00961838,
0
],
[
0,
0,
-0.17504708
]
] | -37.718221 | -37.718221 |
[
[
0,
0.00045823,
0
],
[
0,
0.00183491,
0
],
[
0.00277684,
0.00227158,
0
],
[
-0.00120003,
0.00078881,
0
],
[
-0.00277684,
0.00227158,
0
],
[
0.00120003,
0.00078881,
0
],
[
0.00085716,
-0.00138625,
0.00129519
],
[
0.00085716,
-0.00138625,
-0.00129519
],
[
-0.00085716,
-0.00138625,
0.00129519
],
[
-0.00085716,
-0.00138625,
-0.00129519
],
[
0,
-0.00376227,
0.00051885
],
[
0,
-0.00376227,
-0.00051885
],
[
0,
0.00060767,
0.00103629
],
[
0,
0.00060767,
-0.00103629
],
[
0,
0.0027161,
0
],
[
0,
0.00072417,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-16
| 16 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.0730308,
-5.45356158,
0
],
[
3.0730308,
5.45356158,
0
],
[
0,
0,
9.9916313
]
] |
agm005266158
|
[
[
3.0730308000000006,
-3.634397738151407,
0
],
[
3.0730308,
1.804422319541695,
0
],
[
1.486568631419592,
-0.8321605975606741,
4.99581565
],
[
1.550308668015492,
-0.904640012491732,
0
],
[
4.659492968580409,
-0.8321605975606738,
4.99581565
],
[
4.595752931984508,
-0.9046400124917322,
0
],
[
1.532111654672676,
0.9386584570579193,
2.6633892225906
],
[
1.532111654672676,
0.9386584570579193,
7.3282420774094
],
[
4.613949945327324,
0.9386584570579197,
2.6633892225906
],
[
4.613949945327324,
0.9386584570579197,
7.3282420774094
],
[
3.0730308,
-1.9440428761156128,
2.726359180783651
],
[
3.0730308,
-1.9440428761156128,
7.265272119216348
],
[
3.0730308,
3.5762272144871052,
2.520274591246615
],
[
3.0730308,
3.5762272144871052,
7.471356708753385
],
[
3.0730308,
1.916231239054855,
4.99581565
],
[
3.0730308,
-3.6317442532290416,
4.99581565
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.29498466,
0,
0
],
[
0,
0.0222304,
0
],
[
0,
0,
-0.34152895
]
] | -37.719319 | -37.719319 |
[
[
0,
0.00047822,
0
],
[
0,
0.00186409,
0
],
[
0.00350022,
0.00265454,
0
],
[
-0.00114279,
0.00108085,
0
],
[
-0.00350022,
0.00265454,
0
],
[
0.00114279,
0.00108085,
0
],
[
0.00055046,
-0.00140963,
0.00018135
],
[
0.00055046,
-0.00140963,
-0.00018135
],
[
-0.00055046,
-0.00140963,
0.00018135
],
[
-0.00055046,
-0.00140963,
-0.00018135
],
[
0,
-0.0034911,
-0.00082241
],
[
0,
-0.0034911,
0.00082241
],
[
0,
0.00103115,
-0.00049584
],
[
0,
0.00103115,
0.00049584
],
[
0,
-0.00130598,
0
],
[
0,
0.00205129,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-17
| 17 | 1 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07351356,
-5.47169511,
0
],
[
3.07351356,
5.47169511,
0
],
[
0,
0,
10.00522594
]
] |
agm005266158
|
[
[
3.07351356,
-3.6413321146173714,
0
],
[
3.0735135600000003,
1.8135906083619446,
0
],
[
1.4981112196100854,
-0.8506391331161893,
5.00261297
],
[
1.5507529767846635,
-0.8905554225283947,
0
],
[
4.648915900389914,
-0.8506391331161889,
5.00261297
],
[
4.596274143215336,
-0.8905554225283945,
0
],
[
1.5277626035936938,
0.9379803549891998,
2.6748807464884585
],
[
1.5277626035936938,
0.9379803549891998,
7.330345193511542
],
[
4.6192645164063055,
0.9379803549891994,
2.6748807464884585
],
[
4.6192645164063055,
0.9379803549891994,
7.330345193511542
],
[
3.07351356,
-1.9543451499749978,
2.6921257539186425
],
[
3.07351356,
-1.9543451499749978,
7.313100186081358
],
[
3.07351356,
3.584545111823357,
2.509018413102293
],
[
3.07351356,
3.584545111823357,
7.496207526897708
],
[
3.0735135599999994,
1.935068258668566,
5.00261297
],
[
3.07351356,
-3.637346422465346,
5.00261297
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-2.06048672,
0,
0
],
[
0,
-2.63076897,
0
],
[
0,
0,
-2.96240385
]
] | -37.71155 | -37.71155 |
[
[
0,
0.00248407,
0
],
[
0,
0.01124852,
0
],
[
-0.02069733,
0.0148393,
0
],
[
-0.00674518,
-0.03077067,
0
],
[
0.02069733,
0.0148393,
0
],
[
0.00674518,
-0.03077067,
0
],
[
0.02923314,
0.01100189,
0.00906029
],
[
0.02923314,
0.01100189,
-0.00906029
],
[
-0.02923314,
0.01100189,
0.00906029
],
[
-0.02923314,
0.01100189,
-0.00906029
],
[
0,
0.00808815,
0.0675418
],
[
0,
0.00808815,
-0.0675418
],
[
0,
0.00023267,
0.05849459
],
[
0,
0.00023267,
-0.05849459
],
[
0,
-0.07612905,
0
],
[
0,
0.03361001,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-2
| 2 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07155777,
-5.47352658,
0
],
[
3.07155777,
5.47352658,
0
],
[
0,
0,
10.00125042
]
] |
agm005266158
|
[
[
3.07155777,
-3.6427868397922136,
0
],
[
3.07155777,
1.8140095778044214,
0
],
[
1.4972168286830687,
-0.8513713721256981,
5.00062521
],
[
1.549783867661359,
-0.8907016710426173,
0
],
[
4.645898711316931,
-0.8513713721256986,
5.00062521
],
[
4.593331672338641,
-0.8907016710426179,
0
],
[
1.5264279573873227,
0.9382030693792236,
2.6737781927721436
],
[
1.5264279573873227,
0.9382030693792236,
7.327472227227856
],
[
4.616687582612677,
0.9382030693792234,
2.6737781927721436
],
[
4.616687582612677,
0.9382030693792234,
7.327472227227856
],
[
3.0715577699999996,
-1.954656988392506,
2.6906110973290374
],
[
3.0715577699999996,
-1.954656988392506,
7.310639322670962
],
[
3.07155777,
3.586040381385659,
2.507716030623405
],
[
3.07155777,
3.586040381385659,
7.493534389376595
],
[
3.07155777,
1.9362234645174452,
5.00062521
],
[
3.0715577699999996,
-3.6389667561215,
5.00062521
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-1.50488212,
0,
0
],
[
0,
-2.73286614,
0
],
[
0,
0,
-2.53755086
]
] | -37.711605 | -37.711605 |
[
[
0,
0.00481227,
0
],
[
0,
0.0127748,
0
],
[
-0.01998472,
0.01865994,
0
],
[
-0.00657842,
-0.03082993,
0
],
[
0.01998472,
0.01865994,
0
],
[
0.00657842,
-0.03082993,
0
],
[
0.03118121,
0.01133373,
0.0091998
],
[
0.03118121,
0.01133373,
-0.0091998
],
[
-0.03118121,
0.01133373,
0.0091998
],
[
-0.03118121,
0.01133373,
-0.0091998
],
[
0,
0.00424996,
0.06850406
],
[
0,
0.00424996,
-0.06850406
],
[
0,
-0.00292033,
0.05835831
],
[
0,
-0.00292033,
-0.05835831
],
[
0,
-0.07628146,
0
],
[
0,
0.03504023,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-3
| 3 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07229727,
-5.45771382,
0
],
[
3.07229727,
5.45771382,
0
],
[
0,
0,
9.99013557
]
] |
agm005266158
|
[
[
3.07229727,
-3.631453949014429,
0
],
[
3.07229727,
1.8099488383088427,
0
],
[
1.4962470205910114,
-0.8468067056093814,
4.995067785
],
[
1.5497228738591229,
-0.8903088326172847,
0
],
[
4.648347519408988,
-0.8468067056093811,
4.995067785
],
[
4.594871666140877,
-0.8903088326172854,
0
],
[
1.5294711197755457,
0.9363723192980519,
2.671446068655432
],
[
1.5294711197755457,
0.9363723192980519,
7.318689501344567
],
[
4.615123420224454,
0.936372319298052,
2.671446068655432
],
[
4.615123420224454,
0.936372319298052,
7.318689501344567
],
[
3.07229727,
-1.9495117496454601,
2.692712869454137
],
[
3.07229727,
-1.9495117496454601,
7.297422700545863
],
[
3.07229727,
3.5748531996842505,
2.5091038681090394
],
[
3.07229727,
3.5748531996842505,
7.481031701890959
],
[
3.07229727,
1.9249440691932829,
4.995067785
],
[
3.07229727,
-3.625467273570995,
4.995067785
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.55246788,
0,
0
],
[
0,
0.0634471,
0
],
[
0,
0,
-0.48843653
]
] | -37.714718 | -37.714718 |
[
[
0,
-0.00473612,
0
],
[
0,
0.00584926,
0
],
[
-0.01717581,
0.00584241,
0
],
[
-0.00475613,
-0.02731559,
0
],
[
0.01717581,
0.00584241,
0
],
[
0.00475613,
-0.02731559,
0
],
[
0.01231368,
0.00340022,
-0.00632291
],
[
0.01231368,
0.00340022,
0.00632291
],
[
-0.01231368,
0.00340022,
-0.00632291
],
[
-0.01231368,
0.00340022,
0.00632291
],
[
0,
0.01696718,
0.0551904
],
[
0,
0.01696718,
-0.0551904
],
[
0,
0.01028591,
0.04097277
],
[
0,
0.01028591,
-0.04097277
],
[
0,
-0.04198462,
0
],
[
0,
0.0157108,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-4
| 4 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07261801,
-5.45085528,
0
],
[
3.07261801,
5.45085528,
0
],
[
0,
0,
9.98531467
]
] |
agm005266158
|
[
[
3.07261801,
-3.626538833092156,
0
],
[
3.0726180100000002,
1.8081869300659006,
0
],
[
1.4958263102066667,
-0.8448280053386471,
4.992657335
],
[
1.5496963709433897,
-0.8901372586996967,
0
],
[
4.649409709793333,
-0.844828005338647,
4.992657335
],
[
4.59553964905661,
-0.890137258699697,
0
],
[
1.530791136125282,
0.9355777141473359,
2.6704344114427605
],
[
1.530791136125282,
0.9355777141473359,
7.314880258557238
],
[
4.614444883874718,
0.9355777141473363,
2.6704344114427605
],
[
4.614444883874718,
0.9355777141473363,
7.314880258557238
],
[
3.0726180100000002,
-1.9472797837759346,
2.6936234075540484
],
[
3.0726180100000002,
-1.9472797837759346,
7.291691262445951
],
[
3.07261801,
3.570001362939835,
2.509704895178785
],
[
3.07261801,
3.570001362939835,
7.475609774821215
],
[
3.0726180099999993,
1.9200549419944464,
4.992657335
],
[
3.07261801,
-3.6196137394931283,
4.992657335
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.24117558,
0,
0
],
[
0,
1.18112343,
0
],
[
0,
0,
0.29507863
]
] | -37.71515 | -37.71515 |
[
[
0,
-0.00884171,
0
],
[
0,
0.00257916,
0
],
[
-0.01645816,
0.00078501,
0
],
[
-0.00386471,
-0.02572771,
0
],
[
0.01645816,
0.00078501,
0
],
[
0.00386471,
-0.02572771,
0
],
[
0.00340697,
0.00039419,
-0.01195308
],
[
0.00340697,
0.00039419,
0.01195308
],
[
-0.00340697,
0.00039419,
-0.01195308
],
[
-0.00340697,
0.00039419,
0.01195308
],
[
0,
0.02119039,
0.05253714
],
[
0,
0.02119039,
-0.05253714
],
[
0,
0.01663076,
0.0342328
],
[
0,
0.01663076,
-0.0342328
],
[
0,
-0.02898096,
0
],
[
0,
0.00790984,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-5
| 5 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07270796,
-5.44893196,
0
],
[
3.07270796,
5.44893196,
0
],
[
0,
0,
9.98396275
]
] |
agm005266158
|
[
[
3.07270796,
-3.625160592700822,
0
],
[
3.07270796,
1.8076928768288891,
0
],
[
1.4957083527405177,
-0.8442732652957644,
4.991981375
],
[
1.549688979458967,
-0.8900890294911559,
0
],
[
4.649707567259481,
-0.8442732652957643,
4.991981375
],
[
4.595726940541033,
-0.8900890294911568,
0
],
[
1.531161318637157,
0.9353548874731444,
2.670150734031745
],
[
1.531161318637157,
0.9353548874731444,
7.313812015968255
],
[
4.614254601362843,
0.9353548874731445,
2.670150734031745
],
[
4.614254601362843,
0.9353548874731445,
7.313812015968255
],
[
3.07270796,
-1.9466538282242323,
2.6938786199033946
],
[
3.07270796,
-1.9466538282242323,
7.290084130096605
],
[
3.07270796,
3.568640892073886,
2.509873387703875
],
[
3.07270796,
3.568640892073886,
7.474089362296125
],
[
3.07270796,
1.9186841335376346,
4.991981375
],
[
3.07270796,
-3.6179724706378296,
4.991981375
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.13457817,
0,
0
],
[
0,
1.51239556,
0
],
[
0,
0,
0.53496237
]
] | -37.715176 | -37.715176 |
[
[
0,
-0.01002507,
0
],
[
0,
0.00154617,
0
],
[
-0.01645865,
-0.00085476,
0
],
[
-0.00363359,
-0.02530194,
0
],
[
0.01645865,
-0.00085476,
0
],
[
0.00363359,
-0.02530194,
0
],
[
0.00158794,
-0.0004756,
-0.0135764
],
[
0.00158794,
-0.0004756,
0.0135764
],
[
-0.00158794,
-0.0004756,
-0.0135764
],
[
-0.00158794,
-0.0004756,
0.0135764
],
[
0,
0.02229932,
0.05239892
],
[
0,
0.02229932,
-0.05239892
],
[
0,
0.01805284,
0.03316343
],
[
0,
0.01805284,
-0.03316343
],
[
0,
-0.02468829,
0
],
[
0,
0.00667868,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-6
| 6 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07255414,
-5.45171952,
0
],
[
3.07255414,
5.45171952,
0
],
[
0,
0,
9.98552091
]
] |
agm005266158
|
[
[
3.07255414,
-3.627458046982224,
0
],
[
3.0725541399999994,
1.8090500852130722,
0
],
[
1.494166087057606,
-0.8441746165545265,
4.992760455
],
[
1.5492483796362135,
-0.8928410263656623,
0
],
[
4.650942192942393,
-0.8441746165545263,
4.992760455
],
[
4.595859900363786,
-0.8928410263656623,
0
],
[
1.5319346599594792,
0.9360472119743474,
2.6698401092005373
],
[
1.5319346599594792,
0.9360472119743474,
7.315680800799463
],
[
4.61317362004052,
0.9360472119743464,
2.6698401092005373
],
[
4.61317362004052,
0.9360472119743464,
7.315680800799463
],
[
3.0725541400000003,
-1.9463020306766399,
2.6992119198260482
],
[
3.0725541400000003,
-1.9463020306766399,
7.286308990173952
],
[
3.0725541400000003,
3.5714399933983683,
2.5136396012616804
],
[
3.0725541400000003,
3.5714399933983683,
7.471881308738319
],
[
3.07255414,
1.916431514254608,
4.992760455
],
[
3.07255414,
-3.6185440494294623,
4.992760455
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
0.01281358,
0,
0
],
[
0,
0.87093213,
0
],
[
0,
0,
0.43422731
]
] | -37.716255 | -37.716255 |
[
[
0,
-0.00988864,
0
],
[
0,
-0.00251626,
0
],
[
-0.0116223,
0.00098684,
0
],
[
-0.00161201,
-0.01883404,
0
],
[
0.0116223,
0.00098684,
0
],
[
0.00161201,
-0.01883404,
0
],
[
-0.00510916,
0.00060295,
-0.01399748
],
[
-0.00510916,
0.00060295,
0.01399748
],
[
0.00510916,
0.00060295,
-0.01399748
],
[
0.00510916,
0.00060295,
0.01399748
],
[
0,
0.01339159,
0.04058589
],
[
0,
0.01339159,
-0.04058589
],
[
0,
0.0129278,
0.02129719
],
[
0,
0.0129278,
-0.02129719
],
[
0,
-0.00245335,
0
],
[
0,
-0.00449793,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-7
| 7 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07226266,
-5.45700185,
0
],
[
3.07226266,
5.45700185,
0
],
[
0,
0,
9.98847357
]
] |
agm005266158
|
[
[
3.07226266,
-3.63181262943531,
0
],
[
3.07226266,
1.811622895685516,
0
],
[
1.4912438827929368,
-0.8439867273733124,
4.994236785
],
[
1.5484135602168947,
-0.8980601041349441,
0
],
[
4.653281437207063,
-0.8439867273733124,
4.994236785
],
[
4.5961117597831045,
-0.8980601041349434,
0
],
[
1.5333999348821268,
0.9373595215079964,
2.669251056033374
],
[
1.5333999348821268,
0.9373595215079964,
7.319222513966626
],
[
4.611125385117873,
0.9373595215079966,
2.669251056033374
],
[
4.611125385117873,
0.9373595215079966,
7.319222513966626
],
[
3.07226266,
-1.9456328911967802,
2.7093209164915217
],
[
3.07226266,
-1.9456328911967802,
7.279152653508478
],
[
3.07226266,
3.5767460237669604,
2.520778389499466
],
[
3.07226266,
3.5767460237669604,
7.467695180500534
],
[
3.07226266,
1.9121570224879918,
4.994236785
],
[
3.07226266,
-3.619625070643557,
4.994236785
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
0.2170304,
0,
0
],
[
0,
-0.43873904,
0
],
[
0,
0,
0.18904044
]
] | -37.717079 | -37.717079 |
[
[
0,
-0.00998153,
0
],
[
0,
-0.01008849,
0
],
[
-0.0016579,
0.00419382,
0
],
[
0.00266467,
-0.00580616,
0
],
[
0.0016579,
0.00419382,
0
],
[
-0.00266467,
-0.00580616,
0
],
[
-0.01726446,
0.00228653,
-0.01503894
],
[
-0.01726446,
0.00228653,
0.01503894
],
[
0.01726446,
0.00228653,
-0.01503894
],
[
0.01726446,
0.00228653,
0.01503894
],
[
0,
-0.00137428,
0.0212808
],
[
0,
-0.00137428,
-0.0212808
],
[
0,
0.00202228,
-0.00176422
],
[
0,
0.00202228,
0.00176422
],
[
0,
0.04008123,
0
],
[
0,
-0.02722866,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-8
| 8 | 0 |
[
"Co",
"Mg",
"Nb"
] | 16 |
A14BC
|
CoMg14Nb
|
Mg14 Nb Co
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07299908,
-5.45529843,
0
],
[
3.07299908,
5.45529843,
0
],
[
0,
0,
9.99139693
]
] |
agm005266158
|
[
[
3.0729990800000007,
-3.631782445660238,
0
],
[
3.07299908,
1.810311543595915,
0
],
[
1.4908321616219822,
-0.8431150085318925,
4.995698465
],
[
1.5488772422643413,
-0.8992776331866482,
0
],
[
4.655165998378019,
-0.8431150085318917,
4.995698465
],
[
4.5971209177356585,
-0.899277633186649,
0
],
[
1.5325368154963677,
0.9373668541428141,
2.6683434288532135
],
[
1.5325368154963677,
0.9373668541428141,
7.323053501146787
],
[
4.613461344503633,
0.9373668541428146,
2.6683434288532135
],
[
4.613461344503633,
0.9373668541428146,
7.323053501146787
],
[
3.07299908,
-1.9445861861385316,
2.714135599606912
],
[
3.07299908,
-1.9445861861385316,
7.277261330393089
],
[
3.07299908,
3.576224049859589,
2.522771773002192
],
[
3.07299908,
3.576224049859589,
7.468625156997808
],
[
3.07299908,
1.913886930647581,
4.995698465
],
[
3.07299908,
-3.620461064828459,
4.995698465
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Co"
] |
2024-05-07 00:00:00
|
[
0.0625,
0.875,
0.0625
] |
[
[
-0.01154825,
0,
0
],
[
0,
-0.28910895,
0
],
[
0,
0,
-0.14246054
]
] | -37.717544 | -37.717544 |
[
[
0,
-0.0065914,
0
],
[
0,
-0.00887489,
0
],
[
-0.00125918,
0.01242925,
0
],
[
0.00253317,
-0.00559343,
0
],
[
0.00125918,
0.01242925,
0
],
[
-0.00253317,
-0.00559343,
0
],
[
-0.00672409,
0.00262374,
-0.00690912
],
[
-0.00672409,
0.00262374,
0.00690912
],
[
0.00672409,
0.00262374,
-0.00690912
],
[
0.00672409,
0.00262374,
0.00690912
],
[
0,
-0.0013554,
0.01581133
],
[
0,
-0.0013554,
-0.01581133
],
[
0,
0.00065833,
-0.00677964
],
[
0,
0.00065833,
0.00677964
],
[
0,
0.01411336,
0
],
[
0,
-0.02141953,
0
]
] |
pbe
| true | 38 |
agm005266158-pbe-9
| 9 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.284893,
3.057048,
0
],
[
-5.284893,
3.057048,
0
],
[
0,
2.084337,
11.879085
]
] |
agm005266160
|
[
[
-0.8426550492780001,
2.53816882794,
5.95346478762
],
[
-2.6424465,
1.528524,
0
],
[
-4.385055408462,
4.62030075,
8.909313749999999
],
[
2.6424465,
2.5706925,
5.9395425
],
[
-0.8426550492779996,
6.7024326720600005,
11.86516271238
],
[
0.8426550492780001,
1.49600032794,
0.013922287620000001
],
[
4.385055408462,
3.57813225,
2.96977125
],
[
0.8426550492779996,
5.66026417206,
5.92562021238
],
[
-2.7062562980819997,
3.5781322499999995,
2.96977125
],
[
-0.819972288522,
4.62030075,
8.909313749999999
],
[
0.819972288522,
3.57813225,
2.96977125
],
[
2.7062562980819997,
4.62030075,
8.909313749999999
],
[
-0.9735777035670001,
2.67288953751,
10.27776058383
],
[
-0.9417256534559999,
2.7286723087649998,
1.629204628665
],
[
-2.443110905826,
3.516721044894,
7.576171556789999
],
[
-0.9417256534560003,
4.427592191235,
4.310337871334999
],
[
0.9735777035670001,
1.63072103751,
4.33821808383
],
[
2.443110905826,
2.4745525448940002,
1.6366290567900001
],
[
-2.4431109058260003,
5.723880455106,
10.24245594321
],
[
-0.9735777035669999,
6.56771196249,
7.54086691617
],
[
0.9417256534559999,
3.7708408087649996,
7.568747128665
],
[
2.4431109058260003,
4.6817119551060005,
4.30291344321
],
[
0.9417256534560003,
5.469760691235001,
10.249880371335001
],
[
0.9735777035669999,
5.525543462489999,
1.60132441617
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-2.9510865,
0,
0
],
[
0,
-3.39160235,
0.02061607
],
[
0,
0.02061608,
-3.68535158
]
] | -125.540333 | -131.576333 |
[
[
0.04402109,
-0.08142056,
-0.01968692
],
[
0,
0,
0
],
[
0.00637338,
0,
0
],
[
0,
0,
0
],
[
0.04402109,
0.08142056,
0.01968692
],
[
-0.04402109,
-0.08142056,
-0.01968692
],
[
-0.00637338,
0,
0
],
[
-0.04402109,
0.08142056,
0.01968692
],
[
0.05034667,
0,
0
],
[
-0.03983305,
0,
0
],
[
0.03983305,
0,
0
],
[
-0.05034667,
0,
0
],
[
-0.0207427,
-0.00869128,
-0.02666076
],
[
0.03607881,
0.01722545,
0.01182115
],
[
0.005359,
-0.01219819,
-0.0032561
],
[
0.03607881,
-0.01722545,
-0.01182115
],
[
0.0207427,
-0.00869128,
-0.02666076
],
[
-0.005359,
-0.01219819,
-0.0032561
],
[
0.005359,
0.01219819,
0.0032561
],
[
-0.0207427,
0.00869128,
0.02666076
],
[
-0.03607881,
0.01722545,
0.01182115
],
[
-0.005359,
0.01219819,
0.0032561
],
[
-0.03607881,
-0.01722545,
-0.01182115
],
[
0.0207427,
0.00869128,
0.02666076
]
] |
pbe
| true | 15 |
agm005266160-pbe-0
| 0 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27738233,
3.05205493,
0.00003035
],
[
-5.27738233,
3.05205493,
0.00003035
],
[
0,
2.08105059,
11.85802317
]
] |
agm005266160
|
[
[
-0.8393367868998693,
2.5301608101832453,
5.941975929717768
],
[
-2.638691165,
1.526027465,
0.000015175
],
[
-4.378516512096261,
4.6128428725,
8.8935477275
],
[
2.638691165,
2.56655276,
5.929026759999999
],
[
-0.8393367868998696,
6.6955249348167545,
11.84511952528223
],
[
0.8393367868998693,
1.4896355151832454,
0.012964344717768998
],
[
4.378516512096261,
3.5723175775000007,
2.9645361424999996
],
[
0.8393367868998696,
5.654999639816754,
5.916107940282231
],
[
-2.699984899881198,
3.5723175775,
2.9645361424999996
],
[
-0.8207259397916542,
4.6128428725,
8.8935477275
],
[
0.8207259397916542,
3.5723175775000002,
2.9645361424999996
],
[
2.699984899881198,
4.6128428725,
8.8935477275
],
[
-0.9731933677944555,
2.668207346285414,
10.258262693088529
],
[
-0.9386492590507975,
2.725061406075319,
1.6269095825873066
],
[
-2.439380688733477,
3.510464904082764,
7.562603816681354
],
[
-0.9386492590507975,
4.419573748924681,
4.302162702412693
],
[
0.9731933677944555,
1.6276820512854138,
4.3292511080885285
],
[
2.439380688733477,
2.469939609082764,
1.6335922316813545
],
[
-2.439380688733477,
5.715220840917237,
10.224491638318645
],
[
-0.9731933677944555,
6.5574783987145855,
7.528832761911471
],
[
0.9386492590507975,
3.7655867010753186,
7.555921167587306
],
[
2.439380688733477,
4.674695545917237,
4.295480053318645
],
[
0.9386492590507975,
5.460099043924681,
10.231174287412694
],
[
0.9731933677944555,
5.516953103714586,
1.5998211769114712
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.61336814,
0,
0
],
[
0,
0.30639272,
0.03406731
],
[
0,
0.03406739,
0.06090859
]
] | -125.544647 | -131.580647 |
[
[
0.04269501,
-0.07969058,
-0.01849086
],
[
0,
0,
0
],
[
0.00613904,
0,
0
],
[
0,
0,
0
],
[
0.04269501,
0.07969058,
0.01849086
],
[
-0.04269501,
-0.07969058,
-0.01849086
],
[
-0.00613904,
0,
0
],
[
-0.04269501,
0.07969058,
0.01849086
],
[
0.05028195,
0,
0
],
[
-0.04098076,
0,
0
],
[
0.04098076,
0,
0
],
[
-0.05028195,
0,
0
],
[
-0.00620966,
-0.01732933,
0.00667989
],
[
0.03210914,
-0.00324155,
-0.02266102
],
[
-0.01291772,
-0.00254439,
-0.03594823
],
[
0.03210914,
0.00324155,
0.02266102
],
[
0.00620966,
-0.01732933,
0.00667989
],
[
0.01291772,
-0.00254439,
-0.03594823
],
[
-0.01291772,
0.00254439,
0.03594823
],
[
-0.00620966,
0.01732933,
-0.00667989
],
[
-0.03210914,
-0.00324155,
-0.02266102
],
[
0.01291772,
0.00254439,
0.03594823
],
[
-0.03210914,
0.00324155,
0.02266102
],
[
0.00620966,
0.01732933,
-0.00667989
]
] |
pbe
| true | 15 |
agm005266160-pbe-1
| 1 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28998299,
3.05663521,
0.00280633
],
[
-5.28998299,
3.05663521,
0.00280633
],
[
0,
2.09492461,
11.80810728
]
] |
agm005266160
|
[
[
-0.8090447085076101,
2.472922795436922,
5.902173520492196
],
[
-2.644991495,
1.528317605,
0.001403165
],
[
-4.3845195601278775,
4.627828667499999,
8.85888679
],
[
2.644991495,
2.57577991,
5.905456805
],
[
-0.8090447085076105,
4.687809929563078,
0.0074927795078036
],
[
0.8090447085076101,
1.425460490436922,
-0.0018801195078036001
],
[
4.3845195601278775,
3.5803663624999995,
2.95483315
],
[
0.8090447085076105,
5.735272234563078,
5.911546419507804
],
[
-2.647931879145162,
3.5803663625,
2.95483315
],
[
-0.8714264097185462,
4.627828667500001,
8.85888679
],
[
0.8714264097185462,
3.5803663625000004,
2.95483315
],
[
2.647931879145162,
4.6278286675,
8.85888679
],
[
-0.9972339489829837,
2.673310861756832,
10.209007111213074
],
[
-0.9083801677933194,
2.7386683599537096,
1.6118671586838789
],
[
-2.4512302096416,
3.510458637250473,
7.516030151045708
],
[
-0.9083801677933199,
4.422064365046291,
4.297799141316121
],
[
0.9972339489829837,
1.6258485567568322,
4.304953471213076
],
[
2.4512302096416,
2.4629963322504733,
1.6119765110457083
],
[
-2.4512302096416,
5.745198697749527,
10.201743428954291
],
[
-0.9972339489829833,
6.5823464732431685,
7.508766468786924
],
[
0.9083801677933194,
3.78613066495371,
7.5159207986838785
],
[
2.4512302096416,
4.697736392749527,
4.297689788954291
],
[
0.9083801677933199,
5.469526670046291,
10.201852781316122
],
[
0.9972339489829833,
5.534884168243169,
1.604712828786924
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-1.43015399,
0,
0
],
[
0,
-0.53791279,
-0.87655334
],
[
0,
-0.87655343,
-0.48754062
]
] | -125.56735 | -131.60335 |
[
[
-0.00979468,
0.01299751,
0.00262763
],
[
0,
0,
0
],
[
-0.01233964,
0,
0
],
[
0,
0,
0
],
[
-0.00979468,
-0.01299751,
-0.00262763
],
[
0.00979468,
0.01299751,
0.00262763
],
[
0.01233964,
0,
0
],
[
0.00979468,
-0.01299751,
-0.00262763
],
[
0.01994187,
0,
0
],
[
0.00118523,
0,
0
],
[
-0.00118523,
0,
0
],
[
-0.01994187,
0,
0
],
[
-0.01392028,
-0.01056037,
0.00950215
],
[
0.00846553,
0.01022369,
0.01432117
],
[
-0.0100856,
0.00625412,
-0.00244742
],
[
0.00846553,
-0.01022369,
-0.01432117
],
[
0.01392028,
-0.01056037,
0.00950215
],
[
0.0100856,
0.00625412,
-0.00244742
],
[
-0.0100856,
-0.00625412,
0.00244742
],
[
-0.01392028,
0.01056037,
-0.00950215
],
[
-0.00846553,
0.01022369,
0.01432117
],
[
0.0100856,
-0.00625412,
0.00244742
],
[
-0.00846553,
-0.01022369,
-0.01432117
],
[
0.01392028,
0.01056037,
-0.00950215
]
] |
pbe
| true | 15 |
agm005266160-pbe-10
| 10 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28597782,
3.05575756,
0.00128398
],
[
-5.28597782,
3.05575756,
0.00128398
],
[
0,
2.08844321,
11.8069058
]
] |
agm005266160
|
[
[
-0.8096854671541021,
2.469546999068546,
5.900669017442503
],
[
-2.64298891,
1.52787878,
0.00064199
],
[
-4.382844616833254,
4.6220899675,
8.85646333
],
[
2.64298891,
2.5721003849999997,
5.90409489
],
[
-0.8096854671541021,
4.686189725931454,
0.0053518425574964005
],
[
0.8096854671541021,
1.425325394068546,
-0.0027838825574964003
],
[
4.382844616833254,
3.5778683625,
2.95301043
],
[
0.8096854671541021,
5.730411330931454,
5.908804742557496
],
[
-2.641420137502581,
3.5778683625,
2.95301043
],
[
-0.8751248153701381,
4.6220899675,
8.85646333
],
[
0.8751248153701381,
3.5778683625,
2.95301043
],
[
2.641420137502581,
4.6220899675,
8.85646333
],
[
-1.0005135480981362,
2.6677888814678337,
10.208320214457022
],
[
-0.9027322617490996,
2.739864593308955,
1.6107121799346964
],
[
-2.44995557196924,
3.503985183004609,
7.514211607862752
],
[
-0.9027322617490996,
4.415872131691045,
4.295308680065303
],
[
1.0005135480981362,
1.623567276467834,
4.30486731445702
],
[
2.44995557196924,
2.459763578004609,
1.6107587078627519
],
[
-2.44995557196924,
5.740194751995391,
10.198715052137247
],
[
-1.0005135480981364,
6.576391053532166,
7.504606445542978
],
[
0.9027322617490996,
3.7840861983089553,
7.514165079934697
],
[
2.44995557196924,
4.6959731469953905,
4.295262152137248
],
[
0.9027322617490996,
5.460093736691045,
10.198761580065302
],
[
1.0005135480981364,
5.532169448532166,
1.601153545542979
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.17601539,
0,
0
],
[
0,
0.37839606,
-0.2302084
],
[
0,
-0.23020857,
0.47912053
]
] | -125.56802 | -131.60402 |
[
[
-0.00600441,
0.00796486,
0.00148087
],
[
0,
0,
0
],
[
-0.01434176,
0,
0
],
[
0,
0,
0
],
[
-0.00600441,
-0.00796486,
-0.00148087
],
[
0.00600441,
0.00796486,
0.00148087
],
[
0.01434176,
0,
0
],
[
0.00600441,
-0.00796486,
-0.00148087
],
[
0.01069653,
0,
0
],
[
-0.00300454,
0,
0
],
[
0.00300454,
0,
0
],
[
-0.01069653,
0,
0
],
[
-0.00177319,
-0.0094488,
0.0086925
],
[
-0.00337828,
-0.01046062,
0.00236537
],
[
-0.02749386,
0.00759164,
-0.00941774
],
[
-0.00337828,
0.01046062,
-0.00236537
],
[
0.00177319,
-0.0094488,
0.0086925
],
[
0.02749386,
0.00759164,
-0.00941774
],
[
-0.02749386,
-0.00759164,
0.00941774
],
[
-0.00177319,
0.0094488,
-0.0086925
],
[
0.00337828,
-0.01046062,
0.00236537
],
[
0.02749386,
-0.00759164,
0.00941774
],
[
0.00337828,
0.01046062,
-0.00236537
],
[
0.00177319,
0.0094488,
-0.0086925
]
] |
pbe
| true | 15 |
agm005266160-pbe-11
| 11 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28570955,
3.05569877,
0.00118202
],
[
-5.28570955,
3.05569877,
0.00118202
],
[
0,
2.08800909,
11.80682533
]
] |
agm005266160
|
[
[
-0.8097284173835999,
2.46932086746398,
5.9005682478180494
],
[
-2.642854775,
1.527849385,
0.00059101
],
[
-4.382732336162356,
4.621705587499999,
8.8563010175
],
[
2.642854775,
2.5718539299999996,
5.904003675
],
[
-0.8097284173836004,
4.686081217536019,
0.0052084571819511
],
[
0.8097284173835999,
1.42531632246398,
-0.0028444171819511
],
[
4.382732336162356,
3.5777010424999993,
2.9528883525
],
[
0.8097284173836004,
5.730085762536019,
5.908621122181952
],
[
-2.6409839509618727,
3.5777010424999993,
2.9528883525
],
[
-0.8753725957127685,
4.621705587499999,
8.8563010175
],
[
0.8753725957127685,
3.5777010424999998,
2.9528883525
],
[
2.6409839509618727,
4.621705587499999,
8.8563010175
],
[
-1.0007331876820684,
2.6674189873639467,
10.208274183564711
],
[
-0.9023540286816991,
2.739944708996574,
1.6106348277388254
],
[
-2.449870242189579,
3.5035515693929087,
7.5140897908117905
],
[
-0.9023540286816991,
4.415457376003426,
4.295141877261175
],
[
1.0007331876820684,
1.6234144423639467,
4.304861518564711
],
[
2.449870242189579,
2.459547024392909,
1.6106771258117905
],
[
-2.449870242189579,
5.73985960560709,
10.19851224418821
],
[
-1.0007331876820684,
6.575992187636054,
7.504327851435289
],
[
0.9023540286816991,
3.783949253996574,
7.514047492738825
],
[
2.449870242189579,
4.69585506060709,
4.29509957918821
],
[
0.9023540286816991,
5.459461921003426,
10.198554542261176
],
[
1.0007331876820684,
5.531987642636054,
1.6009151864352897
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.28531829,
0,
0
],
[
0,
0.44491335,
-0.19075453
],
[
0,
-0.19075456,
0.55360784
]
] | -125.568021 | -131.604021 |
[
[
-0.00577299,
0.00751904,
0.00143952
],
[
0,
0,
0
],
[
-0.01441138,
0,
0
],
[
0,
0,
0
],
[
-0.00577299,
-0.00751904,
-0.00143952
],
[
0.00577299,
0.00751904,
0.00143952
],
[
0.01441138,
0,
0
],
[
0.00577299,
-0.00751904,
-0.00143952
],
[
0.0092425,
0,
0
],
[
-0.00259065,
0,
0
],
[
0.00259065,
0,
0
],
[
-0.0092425,
0,
0
],
[
-0.0011574,
-0.00973332,
0.00863875
],
[
-0.00455182,
-0.01191116,
0.0018546
],
[
-0.02894941,
0.00742692,
-0.0095228
],
[
-0.00455182,
0.01191116,
-0.0018546
],
[
0.0011574,
-0.00973332,
0.00863875
],
[
0.02894941,
0.00742692,
-0.0095228
],
[
-0.02894941,
-0.00742692,
0.0095228
],
[
-0.0011574,
0.00973332,
-0.00863875
],
[
0.00455182,
-0.01191116,
0.0018546
],
[
0.02894941,
-0.00742692,
0.0095228
],
[
0.00455182,
0.01191116,
-0.0018546
],
[
0.0011574,
0.00973332,
-0.00863875
]
] |
pbe
| true | 15 |
agm005266160-pbe-12
| 12 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28547937,
3.05657566,
0.00005293
],
[
-5.28547937,
3.05657566,
0.00005293
],
[
0,
2.08424367,
11.81188118
]
] |
agm005266160
|
[
[
-0.8107157901975477,
2.468640135383981,
5.902621477455191
],
[
-2.642739685,
1.52828783,
0.000026465
],
[
-4.384504505696836,
4.6197584125,
8.858963815000001
],
[
2.642739685,
2.570409665,
5.9059670550000005
],
[
-0.8107157901975475,
4.686633019616019,
0.0034249725448094
],
[
0.8107157901975477,
1.4265183003839812,
-0.0033191125448094
],
[
4.384504505696836,
3.5776365775,
2.953023225
],
[
0.8107157901975475,
5.728754854616019,
5.90936556254481
],
[
-2.6382380422205713,
3.5776365775,
2.953023225
],
[
-0.8773018364624576,
4.6197584125,
8.858963815000001
],
[
0.8773018364624576,
3.5776365775,
2.953023225
],
[
2.6382380422205713,
4.6197584125,
8.858963815000001
],
[
-1.0023981922080623,
2.663656654532888,
10.213422920630762
],
[
-0.9007571025531198,
2.740159583296229,
1.610677691800722
],
[
-2.452624903315834,
3.5017699673372964,
7.515649459572465
],
[
-0.9007571025531194,
4.415113571703771,
4.295368758199278
],
[
1.0023981922080623,
1.6215348195328876,
4.307482330630761
],
[
2.452624903315834,
2.4596481323372963,
1.6097088695724644
],
[
-2.452624903315834,
5.737746857662704,
10.202278170427537
],
[
-1.0023981922080623,
6.575860170467114,
7.504504709369239
],
[
0.9007571025531198,
3.782281418296229,
7.516618281800723
],
[
2.452624903315834,
4.695625022662704,
4.296337580427536
],
[
0.9007571025531194,
5.457235406703771,
10.201309348199278
],
[
1.0023981922080623,
5.533738335467113,
1.598564119369239
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.10293349,
0,
0
],
[
0,
-0.52183062,
0.34030165
],
[
0,
0.34030169,
-0.3577025
]
] | -125.568451 | -131.604451 |
[
[
-0.00468086,
0.00658541,
0.00073725
],
[
0,
0,
0
],
[
-0.01447852,
0,
0
],
[
0,
0,
0
],
[
-0.00468086,
-0.00658541,
-0.00073725
],
[
0.00468086,
0.00658541,
0.00073725
],
[
0.01447852,
0,
0
],
[
0.00468086,
-0.00658541,
-0.00073725
],
[
-0.00088533,
0,
0
],
[
-0.01110295,
0,
0
],
[
0.01110295,
0,
0
],
[
0.00088533,
0,
0
],
[
-0.00121947,
0.00230056,
-0.00714204
],
[
0.00064506,
-0.01256807,
0.00362598
],
[
-0.02112849,
0.00206294,
0.00449454
],
[
0.00064506,
0.01256807,
-0.00362598
],
[
0.00121947,
0.00230056,
-0.00714204
],
[
0.02112849,
0.00206294,
0.00449454
],
[
-0.02112849,
-0.00206294,
-0.00449454
],
[
-0.00121947,
-0.00230056,
0.00714204
],
[
-0.00064506,
-0.01256807,
0.00362598
],
[
0.02112849,
-0.00206294,
-0.00449454
],
[
-0.00064506,
0.01256807,
-0.00362598
],
[
0.00121947,
-0.00230056,
0.00714204
]
] |
pbe
| true | 15 |
agm005266160-pbe-13
| 13 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28530943,
3.05722301,
-0.00078061
],
[
-5.28530943,
3.05722301,
-0.00078061
],
[
0,
2.08146388,
11.81561363
]
] |
agm005266160
|
[
[
-0.8114446774680577,
2.468137715580434,
5.90413702089723
],
[
-2.642654715,
1.528611505,
-0.000390305
],
[
-4.385812765902406,
4.61832092,
8.8609296125
],
[
2.642654715,
2.569343445,
5.90741651
],
[
-0.8114446774680575,
4.687040244419566,
0.0021085741027703
],
[
0.8114446774680577,
1.4274057755804341,
-0.0036697941027702997
],
[
4.385812765902406,
3.57758898,
2.9531227975
],
[
0.8114446774680575,
5.727772184419566,
5.90991538910277
],
[
-2.636210971449132,
3.57758898,
2.9531227975
],
[
-0.8787261379810145,
4.61832092,
8.8609296125
],
[
0.8787261379810145,
3.57758898,
2.9531227975
],
[
2.636210971449132,
4.61832092,
8.8609296125
],
[
-1.0036273548096055,
2.660878806703147,
10.217224416854572
],
[
-0.8995781635690052,
2.740318143669784,
1.6107093695916088
],
[
-2.4546584784048604,
3.500454804280393,
7.516800637887324
],
[
-0.899578163569005,
4.414859816330216,
4.295536225408391
],
[
1.0036273548096055,
1.620146866703147,
4.309417601854572
],
[
2.4546584784048604,
2.4597228642803928,
1.6089938228873242
],
[
-2.454658478404861,
5.736187035719607,
10.205058587112676
],
[
-1.0036273548096055,
6.575763033296853,
7.504634808145427
],
[
0.8995781635690052,
3.781050083669784,
7.5185161845916095
],
[
2.454658478404861,
4.695455095719607,
4.297251772112675
],
[
0.899578163569005,
5.455591756330215,
10.20334304040839
],
[
1.0036273548096055,
5.535031093296853,
1.596827993145427
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.3857095,
0,
0
],
[
0,
-1.21946399,
0.72367571
],
[
0,
0.72367574,
-1.01217013
]
] | -125.568432 | -131.604432 |
[
[
-0.00435999,
0.0062487,
0.00022401
],
[
0,
0,
0
],
[
-0.01534506,
0,
0
],
[
0,
0,
0
],
[
-0.00435999,
-0.0062487,
-0.00022401
],
[
0.00435999,
0.0062487,
0.00022401
],
[
0.01534506,
0,
0
],
[
0.00435999,
-0.0062487,
-0.00022401
],
[
-0.01177875,
0,
0
],
[
-0.01426811,
0,
0
],
[
0.01426811,
0,
0
],
[
0.01177875,
0,
0
],
[
-0.00091341,
0.01160273,
-0.01870575
],
[
0.00461747,
-0.01293142,
0.005069
],
[
-0.01491,
-0.00146036,
0.01508072
],
[
0.00461747,
0.01293142,
-0.005069
],
[
0.00091341,
0.01160273,
-0.01870575
],
[
0.01491,
-0.00146036,
0.01508072
],
[
-0.01491,
0.00146036,
-0.01508072
],
[
-0.00091341,
-0.01160273,
0.01870575
],
[
-0.00461747,
-0.01293142,
0.005069
],
[
0.01491,
0.00146036,
-0.01508072
],
[
-0.00461747,
0.01293142,
-0.005069
],
[
0.00091341,
-0.01160273,
0.01870575
]
] |
pbe
| true | 15 |
agm005266160-pbe-14
| 14 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28539226,
3.05690748,
-0.00037433
],
[
-5.28539226,
3.05690748,
-0.00037433
],
[
0,
2.08281878,
11.81379439
]
] |
agm005266160
|
[
[
-0.8110894252096621,
2.4683826331394796,
5.903398337583868
],
[
-2.64269613,
1.52845374,
-0.000187165
],
[
-4.385175159402113,
4.619021565000001,
8.8599714625
],
[
2.64269613,
2.56986313,
5.90671003
],
[
-0.8110894252096621,
4.686841716860521,
0.0027501974161323
],
[
0.8110894252096621,
1.4269732431394795,
-0.0034988574161323002
],
[
4.385175159402113,
3.577612175,
2.9530742675
],
[
0.8110894252096621,
5.728251106860521,
5.909647392416131
],
[
-2.6371990049260647,
3.577612175,
2.9530742675
],
[
-0.8780318780022274,
4.619021565,
8.8599714625
],
[
0.8780318780022274,
3.5776121749999996,
2.9530742675
],
[
2.6371990049260647,
4.619021565000001,
8.8599714625
],
[
-1.0030282865697941,
2.6622326644645504,
10.21537162737639
],
[
-0.900152777374083,
2.740240830478001,
1.6106939146739685
],
[
-2.4536672470564564,
3.501095854758302,
7.516239440347727
],
[
-0.9001527773740832,
4.414983519521999,
4.295454620326032
],
[
1.0030282865697941,
1.6208232744645503,
4.30847443237639
],
[
2.4536672470564564,
2.459686464758302,
1.6093422453477262
],
[
-2.4536672470564556,
5.736947275241699,
10.203703484652275
],
[
-1.0030282865697941,
6.57581046553545,
7.50457129762361
],
[
0.900152777374083,
3.781650220478001,
7.517591109673968
],
[
2.4536672470564556,
4.6955378852416985,
4.296806289652273
],
[
0.9001527773740832,
5.456392909521999,
10.20235181532603
],
[
1.0030282865697941,
5.53440107553545,
1.59767410262361
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.25566615,
0,
0
],
[
0,
-0.88913188,
0.53661498
],
[
0,
0.53661497,
-0.69553479
]
] | -125.568479 | -131.604479 |
[
[
-0.00492466,
0.00660039,
0.0004253
],
[
0,
0,
0
],
[
-0.01534737,
0,
0
],
[
0,
0,
0
],
[
-0.00492466,
-0.00660039,
-0.0004253
],
[
0.00492466,
0.00660039,
0.0004253
],
[
0.01534737,
0,
0
],
[
0.00492466,
-0.00660039,
-0.0004253
],
[
-0.00825094,
0,
0
],
[
-0.0114484,
0,
0
],
[
0.0114484,
0,
0
],
[
0.00825094,
0,
0
],
[
-0.00023398,
0.00762592,
-0.01313177
],
[
0.00212074,
-0.01274519,
0.00441666
],
[
-0.01724184,
0.00053662,
0.01007044
],
[
0.00212074,
0.01274519,
-0.00441666
],
[
0.00023398,
0.00762592,
-0.01313177
],
[
0.01724184,
0.00053662,
0.01007044
],
[
-0.01724184,
-0.00053662,
-0.01007044
],
[
-0.00023398,
-0.00762592,
0.01313177
],
[
-0.00212074,
-0.01274519,
0.00441666
],
[
0.01724184,
-0.00053662,
-0.01007044
],
[
-0.00212074,
0.01274519,
-0.00441666
],
[
0.00023398,
-0.00762592,
0.01313177
]
] |
pbe
| true | 15 |
agm005266160-pbe-15
| 15 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28459017,
3.05615172,
-0.00030228
],
[
-5.28459017,
3.05615172,
-0.00030228
],
[
0,
2.08258227,
11.81359152
]
] |
agm005266160
|
[
[
-0.8118607544072516,
2.4687397844475933,
5.90338581327499
],
[
-2.642295085,
1.52807586,
-0.00015114
],
[
-4.386514233493792,
4.6180884225,
8.859891359999999
],
[
2.642295085,
2.569366995,
5.90664462
],
[
-0.811860754407252,
4.684854790552406,
0.0028053867250092
],
[
0.8118607544072516,
1.427448649447593,
-0.0034099467250092
],
[
4.386514233493792,
3.5767972875,
2.9530955999999997
],
[
0.811860754407252,
5.726145925552407,
5.9096011467250085
],
[
-2.6355187607168125,
3.5767972875,
2.9530955999999997
],
[
-0.8797157905703807,
4.6180884225,
8.859891359999999
],
[
0.8797157905703807,
3.5767972875,
2.9530955999999997
],
[
2.6355187607168125,
4.6180884225,
8.859891359999999
],
[
-1.0039802861228455,
2.6617054332599817,
10.215276172894757
],
[
-0.8989163977268448,
2.738994563598355,
1.6111064966553552
],
[
-2.455966512884495,
3.5004272767479474,
7.516107304409477
],
[
-0.8989163977268446,
4.414600011401645,
4.295084703344645
],
[
1.0039802861228455,
1.6204142982599818,
4.308480412894759
],
[
2.455966512884495,
2.4591361417479476,
1.6093115444094779
],
[
-2.455966512884496,
5.735749568252052,
10.20367541559052
],
[
-1.0039802861228457,
6.574471411740017,
7.50450654710524
],
[
0.8989163977268448,
3.780285698598355,
7.517902256655354
],
[
2.455966512884496,
4.694458433252052,
4.296879655590522
],
[
0.8989163977268446,
5.455891146401645,
10.201880463344645
],
[
1.0039802861228457,
5.533180276740017,
1.5977107871052407
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.08805722,
0,
0
],
[
0,
-0.53859385,
0.44740444
],
[
0,
0.44740426,
-0.48257092
]
] | -125.568856 | -131.604856 |
[
[
-0.00350272,
0.00575653,
0.00070952
],
[
0,
0,
0
],
[
-0.01405872,
0,
0
],
[
0,
0,
0
],
[
-0.00350272,
-0.00575653,
-0.00070952
],
[
0.00350272,
0.00575653,
0.00070952
],
[
0.01405872,
0,
0
],
[
0.00350272,
-0.00575653,
-0.00070952
],
[
-0.00761493,
0,
0
],
[
-0.01073707,
0,
0
],
[
0.01073707,
0,
0
],
[
0.00761493,
0,
0
],
[
-0.00039577,
0.00710936,
-0.01268864
],
[
0.00728521,
-0.01228925,
0.00161376
],
[
-0.01197283,
0.00322608,
0.00902557
],
[
0.00728521,
0.01228925,
-0.00161376
],
[
0.00039577,
0.00710936,
-0.01268864
],
[
0.01197283,
0.00322608,
0.00902557
],
[
-0.01197283,
-0.00322608,
-0.00902557
],
[
-0.00039577,
-0.00710936,
0.01268864
],
[
-0.00728521,
-0.01228925,
0.00161376
],
[
0.01197283,
-0.00322608,
-0.00902557
],
[
-0.00728521,
0.01228925,
-0.00161376
],
[
0.00039577,
-0.00710936,
0.01268864
]
] |
pbe
| true | 15 |
agm005266160-pbe-16
| 16 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28218389,
3.05388442,
-0.00008612
],
[
-5.28218389,
3.05388442,
-0.00008612
],
[
0,
2.08187276,
11.81298292
]
] |
agm005266160
|
[
[
-0.8141735339885842,
2.469809346439748,
5.90334847018353
],
[
-2.641091945,
1.52694221,
-0.00004306
],
[
-4.390528852908306,
4.61528899,
8.85965107
],
[
2.641091945,
2.5678785900000003,
5.9064483999999995
],
[
-0.8141735339885838,
4.6788958735602515,
0.00297074981647
],
[
0.8141735339885842,
1.4288729664397481,
-0.0031429898164700002
],
[
4.390528852908306,
3.57435261,
2.9531596099999997
],
[
0.8141735339885838,
5.719832253560252,
5.90946220981647
],
[
-2.6304797206339563,
3.57435261,
2.9531596099999997
],
[
-0.8847648507818997,
4.61528899,
8.85965107
],
[
0.8847648507818997,
3.57435261,
2.9531596099999997
],
[
2.6304797206339563,
4.61528899,
8.85965107
],
[
-1.0068347999338272,
2.6601239510541483,
10.2149896564532
],
[
-0.8952087319473687,
2.7352570878347184,
1.612343864375692
],
[
-2.462860707470975,
3.498421404468261,
7.5157105752104485
],
[
-0.8952087319473692,
4.413448132165282,
4.293975355624308
],
[
1.0068347999338272,
1.6191875710541483,
4.3084981964532
],
[
2.462860707470975,
2.4574850244682613,
1.6092191152104494
],
[
-2.4628607074709747,
5.7321565755317385,
10.203591564789551
],
[
-1.0068347999338272,
6.570454028945852,
7.5043124835468005
],
[
0.8952087319473687,
3.7761934678347187,
7.518835324375692
],
[
2.4628607074709747,
4.691220195531739,
4.297100104789551
],
[
0.8952087319473692,
5.454384512165282,
10.200466815624308
],
[
1.0068347999338272,
5.529517648945852,
1.597821023546801
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.28326864,
0,
0
],
[
0,
0.38663041,
0.17505814
],
[
0,
0.17505816,
0.04096829
]
] | -125.5694 | -131.6054 |
[
[
-0.00131799,
0.00466053,
0.00133896
],
[
0,
0,
0
],
[
-0.01362388,
0,
0
],
[
0,
0,
0
],
[
-0.00131799,
-0.00466053,
-0.00133896
],
[
0.00131799,
0.00466053,
0.00133896
],
[
0.01362388,
0,
0
],
[
0.00131799,
-0.00466053,
-0.00133896
],
[
-0.01123066,
0,
0
],
[
-0.00038118,
0,
0
],
[
0.00038118,
0,
0
],
[
0.01123066,
0,
0
],
[
0.0020469,
0.0064067,
-0.00991598
],
[
0.02015529,
-0.01085228,
-0.00752307
],
[
0.0060084,
0.01259777,
0.00522359
],
[
0.02015529,
0.01085228,
0.00752307
],
[
-0.0020469,
0.0064067,
-0.00991598
],
[
-0.0060084,
0.01259777,
0.00522359
],
[
0.0060084,
-0.01259777,
-0.00522359
],
[
0.0020469,
-0.0064067,
0.00991598
],
[
-0.02015529,
-0.01085228,
-0.00752307
],
[
-0.0060084,
-0.01259777,
-0.00522359
],
[
-0.02015529,
0.01085228,
0.00752307
],
[
-0.0020469,
-0.0064067,
0.00991598
]
] |
pbe
| true | 15 |
agm005266160-pbe-17
| 17 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28278043,
3.05426933,
0.00037814
],
[
-5.28278043,
3.05426933,
0.00037814
],
[
0,
2.08393102,
11.81349749
]
] |
agm005266160
|
[
[
-0.8149953510909941,
2.4719627733972995,
5.903966335951562
],
[
-2.641390215,
1.527134665,
0.00018907
],
[
-4.393493865999958,
4.617217595,
8.8605012575
],
[
2.641390215,
2.569100175,
5.906937815
],
[
-0.8149953510909942,
4.678541396602701,
0.0035386890484380004
],
[
0.8149953510909941,
1.4299972633972993,
-0.002782409048438
],
[
4.393493865999958,
3.575252085,
2.9537525125
],
[
0.8149953510909942,
5.720506906602701,
5.910287434048438
],
[
-2.6307568232392793,
3.575252085,
2.9537525125
],
[
-0.886168138712212,
4.617217595,
8.8605012575
],
[
0.886168138712212,
3.575252085,
2.9537525125
],
[
2.6307568232392793,
4.617217595,
8.8605012575
],
[
-1.0075626293917024,
2.662435465687314,
10.214832734652713
],
[
-0.892964699874429,
2.734573853613171,
1.6124667803929187
],
[
-2.464542114007778,
3.501002854622583,
7.5167384341119625
],
[
-0.8929646998744287,
4.415930316386828,
4.295038244607081
],
[
1.0075626293917024,
1.6204699556873137,
4.3080839896527126
],
[
2.464542114007778,
2.4590373446225833,
1.6099896891119627
],
[
-2.464542114007778,
5.733432335377417,
10.204264080888038
],
[
-1.0075626293917024,
6.571999724312686,
7.506169780347286
],
[
0.892964699874429,
3.776539363613171,
7.519215525392918
],
[
2.464542114007778,
4.691466825377416,
4.297515335888037
],
[
0.8929646998744287,
5.457895826386828,
10.201786989607081
],
[
1.0075626293917024,
5.530034214312686,
1.5994210353472869
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.08654633,
0,
0
],
[
0,
0.18713223,
-0.06127986
],
[
0,
-0.06127982,
-0.11998632
]
] | -125.569693 | -131.605693 |
[
[
-0.0009574,
0.0043581,
0.0013976
],
[
0,
0,
0
],
[
-0.01060628,
0,
0
],
[
0,
0,
0
],
[
-0.0009574,
-0.0043581,
-0.0013976
],
[
0.0009574,
0.0043581,
0.0013976
],
[
0.01060628,
0,
0
],
[
0.0009574,
-0.0043581,
-0.0013976
],
[
0.00099251,
0,
0
],
[
0.00616716,
0,
0
],
[
-0.00616716,
0,
0
],
[
-0.00099251,
0,
0
],
[
-0.00249503,
-0.00012961,
-0.00490894
],
[
0.00781065,
-0.00192132,
-0.00047287
],
[
0.00388131,
0.00613023,
0.00326146
],
[
0.00781065,
0.00192132,
0.00047287
],
[
0.00249503,
-0.00012961,
-0.00490894
],
[
-0.00388131,
0.00613023,
0.00326146
],
[
0.00388131,
-0.00613023,
-0.00326146
],
[
-0.00249503,
0.00012961,
0.00490894
],
[
-0.00781065,
-0.00192132,
-0.00047287
],
[
-0.00388131,
-0.00613023,
-0.00326146
],
[
-0.00781065,
0.00192132,
0.00047287
],
[
0.00249503,
0.00012961,
0.00490894
]
] |
pbe
| true | 15 |
agm005266160-pbe-18
| 18 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28330959,
3.05461076,
0.00078996
],
[
-5.28330959,
3.05461076,
0.00078996
],
[
0,
2.08575678,
11.81395395
]
] |
agm005266160
|
[
[
-0.8157243506131473,
2.473873021913668,
5.904514545447146
],
[
-2.641654795,
1.52730538,
0.00039498
],
[
-4.396124197701335,
4.6189283450000005,
8.861255422500001
],
[
2.641654795,
2.57018377,
5.907371955
],
[
-0.8157243506131464,
4.678226888086332,
0.0040423495528551
],
[
0.8157243506131473,
1.430994631913668,
-0.0024624295528550997
],
[
4.396124197701335,
3.5760499550000002,
2.9542784475
],
[
0.8157243506131464,
5.721105278086332,
5.911019324552854
],
[
-2.6310025862046422,
3.5760499550000002,
2.9542784475
],
[
-0.887413102941994,
4.6189283450000005,
8.861255422500001
],
[
0.887413102941994,
3.5760499550000002,
2.9542784475
],
[
2.6310025862046422,
4.6189283450000005,
8.861255422500001
],
[
-1.0082082630853428,
2.6644859024748304,
10.214693572144418
],
[
-0.8909738951063668,
2.733967680649396,
1.6125757453382104
],
[
-2.466033727412399,
3.5032928733247344,
7.517650306183395
],
[
-0.8909738951063666,
4.418132229350603,
4.29598114966179
],
[
1.0082082630853428,
1.6216075124748301,
4.307716597144418
],
[
2.466033727412399,
2.460414483324734,
1.6106733311833956
],
[
-2.466033727412399,
5.734563816675266,
10.204860538816604
],
[
-1.0082082630853435,
6.57337078752517,
7.507817272855583
],
[
0.8909738951063668,
3.7768460706493965,
7.51955272033821
],
[
2.466033727412399,
4.691685426675266,
4.297883563816605
],
[
0.8909738951063666,
5.461010619350604,
10.202958124661789
],
[
1.0082082630853435,
5.53049239752517,
1.6008402978555827
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.43016028,
0,
0
],
[
0,
-0.00257696,
-0.26992813
],
[
0,
-0.26992811,
-0.28034198
]
] | -125.569732 | -131.605732 |
[
[
-0.00089361,
0.00427403,
0.00140396
],
[
0,
0,
0
],
[
-0.00849717,
0,
0
],
[
0,
0,
0
],
[
-0.00089361,
-0.00427403,
-0.00140396
],
[
0.00089361,
0.00427403,
0.00140396
],
[
0.00849717,
0,
0
],
[
0.00089361,
-0.00427403,
-0.00140396
],
[
0.01205516,
0,
0
],
[
0.0114532,
0,
0
],
[
-0.0114532,
0,
0
],
[
-0.01205516,
0,
0
],
[
-0.00659999,
-0.00603648,
-0.00009914
],
[
-0.00317612,
0.00612337,
0.00561038
],
[
0.00159564,
0.00016915,
0.0011848
],
[
-0.00317612,
-0.00612337,
-0.00561038
],
[
0.00659999,
-0.00603648,
-0.00009914
],
[
-0.00159564,
0.00016915,
0.0011848
],
[
0.00159564,
-0.00016915,
-0.0011848
],
[
-0.00659999,
0.00603648,
0.00009914
],
[
0.00317612,
0.00612337,
0.00561038
],
[
-0.00159564,
-0.00016915,
-0.0011848
],
[
0.00317612,
-0.00612337,
-0.00561038
],
[
0.00659999,
0.00603648,
0.00009914
]
] |
pbe
| true | 15 |
agm005266160-pbe-19
| 19 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27445018,
3.05010564,
0.0000422
],
[
-5.27445018,
3.05010564,
0.0000422
],
[
0,
2.07976759,
11.84980069
]
] |
agm005266160
|
[
[
-0.8380418822166709,
2.5270354877530528,
5.937490921667882
],
[
-2.63722509,
1.52505282,
0.0000211
],
[
-4.375963837143554,
4.6099313325,
8.8873927175
],
[
2.63722509,
2.5649366149999997,
5.924921445
],
[
-0.8380418822166704,
6.692827177246946,
11.837294513332118
],
[
0.8380418822166709,
1.487151692753053,
0.012590576667882202
],
[
4.375963837143554,
3.5700475375,
2.9624923725000003
],
[
0.8380418822166704,
5.652943382246947,
5.912394168332119
],
[
-2.6975370564512535,
3.5700475375,
2.9624923725000003
],
[
-0.8210196491507569,
4.6099313325,
8.8873927175
],
[
0.8210196491507569,
3.5700475375,
2.9624923725000003
],
[
2.6975370564512535,
4.6099313325,
8.8873927175
],
[
-0.9730430696533265,
2.6663795184347068,
10.250651039761895
],
[
-0.9374486008471021,
2.7236515113937942,
1.6260133794814084
],
[
-2.4379244517760106,
3.5080226573002626,
7.557307051687066
],
[
-0.9374486008471021,
4.416443563606205,
4.298971365518592
],
[
0.9730430696533265,
1.6264957234347066,
4.3257506947618936
],
[
2.4379244517760106,
2.468138862300263,
1.632406706687065
],
[
-2.437924451776011,
5.711840007699737,
10.217478383312935
],
[
-0.9730430696533263,
6.553483146565293,
7.5241343952381055
],
[
0.9374486008471021,
3.763535306393794,
7.550913724481409
],
[
2.437924451776011,
4.671956212699737,
4.292578038312936
],
[
0.9374486008471021,
5.456327358606206,
10.223871710518592
],
[
0.9730430696533263,
5.5135993515652935,
1.599234050238106
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
2.04833184,
0,
0
],
[
0,
1.79435621,
0.03979029
],
[
0,
0.03979018,
1.56327073
]
] | -125.545049 | -131.581049 |
[
[
0.04205328,
-0.07884068,
-0.01800789
],
[
0,
0,
0
],
[
0.00616491,
0,
0
],
[
0,
0,
0
],
[
0.04205328,
0.07884068,
0.01800789
],
[
-0.04205328,
-0.07884068,
-0.01800789
],
[
-0.00616491,
0,
0
],
[
-0.04205328,
0.07884068,
0.01800789
],
[
0.04752905,
0,
0
],
[
-0.03884275,
0,
0
],
[
0.03884275,
0,
0
],
[
-0.04752905,
0,
0
],
[
-0.00053324,
-0.02060126,
0.01964211
],
[
0.03034795,
-0.01127955,
-0.03619374
],
[
-0.02011464,
0.00130087,
-0.04872543
],
[
0.03034795,
0.01127955,
0.03619374
],
[
0.00053324,
-0.02060126,
0.01964211
],
[
0.02011464,
0.00130087,
-0.04872543
],
[
-0.02011464,
-0.00130087,
0.04872543
],
[
-0.00053324,
0.02060126,
-0.01964211
],
[
-0.03034795,
-0.01127955,
-0.03619374
],
[
0.02011464,
-0.00130087,
0.04872543
],
[
-0.03034795,
0.01127955,
0.03619374
],
[
0.00053324,
0.02060126,
-0.01964211
]
] |
pbe
| true | 15 |
agm005266160-pbe-2
| 2 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.2831551,
3.05451108,
0.00066974
],
[
-5.2831551,
3.05451108,
0.00066974
],
[
0,
2.08522377,
11.81382069
]
] |
agm005266160
|
[
[
-0.8155115722761211,
2.4733153150711713,
5.904354460612093
],
[
-2.64157755,
1.52725554,
0.00033487
],
[
-4.395356282584171,
4.6184289075,
8.8610352575
],
[
2.64157755,
2.569867425,
5.907245215
],
[
-0.8155115722761206,
4.678318729928829,
0.0038953643879069
],
[
0.8155115722761211,
1.4307034300711714,
-0.0025558843879068998
],
[
4.395356282584171,
3.5758170225,
2.9541249125
],
[
0.8155115722761206,
5.72093061492883,
5.9108057093879065
],
[
-2.630930830179378,
3.5758170225,
2.9541249125
],
[
-0.8870496660226501,
4.6184289075,
8.8610352575
],
[
0.8870496660226501,
3.5758170225,
2.9541249125
],
[
2.630930830179378,
4.618428907499999,
8.8610352575
],
[
-1.008019811788533,
2.6638872795308437,
10.214734161749742
],
[
-0.89155514069193,
2.734144633277443,
1.612543928685792
],
[
-2.46559829519655,
3.502624362097037,
7.517384122964319
],
[
-0.89155514069193,
4.417489411722557,
4.295705896314208
],
[
1.008019811788533,
1.6212753945308438,
4.307823816749742
],
[
2.46559829519655,
2.4600124770970373,
1.6104737779643183
],
[
-2.4655982951965507,
5.734233452902963,
10.204686392035681
],
[
-1.0080198117885333,
6.572970535469156,
7.507336353250258
],
[
0.89155514069193,
3.776756518277443,
7.519454273685792
],
[
2.4655982951965507,
4.691621567902963,
4.297776047035681
],
[
0.89155514069193,
5.4601012967225575,
10.202616241314209
],
[
1.0080198117885333,
5.530358650469156,
1.6004260082502584
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.31445544,
0,
0
],
[
0,
0.06873163,
-0.20753129
],
[
0,
-0.20753137,
-0.21890038
]
] | -125.569742 | -131.605742 |
[
[
-0.00122195,
0.00456557,
0.00145074
],
[
0,
0,
0
],
[
-0.01002681,
0,
0
],
[
0,
0,
0
],
[
-0.00122195,
-0.00456557,
-0.00145074
],
[
0.00122195,
0.00456557,
0.00145074
],
[
0.01002681,
0,
0
],
[
0.00122195,
-0.00456557,
-0.00145074
],
[
0.0085732,
0,
0
],
[
0.01235569,
0,
0
],
[
-0.01235569,
0,
0
],
[
-0.0085732,
0,
0
],
[
-0.0053811,
-0.00437541,
-0.00131712
],
[
-0.00024713,
0.00407543,
0.0039002
],
[
0.00236241,
0.00168794,
0.00162163
],
[
-0.00024713,
-0.00407543,
-0.0039002
],
[
0.0053811,
-0.00437541,
-0.00131712
],
[
-0.00236241,
0.00168794,
0.00162163
],
[
0.00236241,
-0.00168794,
-0.00162163
],
[
-0.0053811,
0.00437541,
0.00131712
],
[
0.00024713,
0.00407543,
0.0039002
],
[
-0.00236241,
-0.00168794,
-0.00162163
],
[
0.00024713,
-0.00407543,
-0.0039002
],
[
0.0053811,
0.00437541,
0.00131712
]
] |
pbe
| true | 15 |
agm005266160-pbe-20
| 20 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28197754,
3.0548686,
0.00032763
],
[
-5.28197754,
3.0548686,
0.00032763
],
[
0,
2.08414521,
11.81142286
]
] |
agm005266160
|
[
[
-0.8157681017747225,
2.4737735995106194,
5.90318820564283
],
[
-2.64098877,
1.5274343,
0.000163815
],
[
-4.396377205465567,
4.6179775075,
8.858894775
],
[
2.64098877,
2.569506905,
5.905875245
],
[
-0.8157681017747227,
4.67803620548938,
0.0031784843571697
],
[
0.8157681017747225,
1.4317009945106196,
-0.0025232243571697
],
[
4.396377205465567,
3.5759049024999996,
2.9531833450000002
],
[
0.8157681017747227,
5.72010881048938,
5.90888991435717
],
[
-2.6295819169441668,
3.5759049024999996,
2.9531833450000002
],
[
-0.8863568193577103,
4.6179775075,
8.858894775
],
[
0.8863568193577103,
3.5759049024999996,
2.9531833450000002
],
[
2.6295819169441668,
4.6179775075,
8.858894775
],
[
-1.008546443203568,
2.6628628877863942,
10.212116605045104
],
[
-0.8903149748668602,
2.734065160679403,
1.6121403141889863
],
[
-2.4654772131494145,
3.502793688590062,
7.51592484116771
],
[
-0.8903149748668602,
4.417744644320597,
4.294226375811014
],
[
1.008546443203568,
1.6207902827863943,
4.306405175045103
],
[
2.4654772131494145,
2.460721083590062,
1.6102134111677096
],
[
-2.465477213149415,
5.733161326409937,
10.20186470883229
],
[
-1.008546443203568,
6.573092127213606,
7.505672944954897
],
[
0.8903149748668602,
3.776137765679403,
7.517851744188987
],
[
2.465477213149415,
4.691088721409938,
4.296153278832291
],
[
0.8903149748668602,
5.459817249320597,
10.199937805811015
],
[
1.008546443203568,
5.531019522213605,
1.599961514954897
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.17681815,
0,
0
],
[
0,
0.03107526,
0.05008358
],
[
0,
0.05008356,
0.13851303
]
] | -125.569815 | -131.605815 |
[
[
-0.00054456,
0.00219324,
0.00067943
],
[
0,
0,
0
],
[
-0.00572746,
0,
0
],
[
0,
0,
0
],
[
-0.00054456,
-0.00219324,
-0.00067943
],
[
0.00054456,
0.00219324,
0.00067943
],
[
0.00572746,
0,
0
],
[
0.00054456,
-0.00219324,
-0.00067943
],
[
0.00616198,
0,
0
],
[
0.00314673,
0,
0
],
[
-0.00314673,
0,
0
],
[
-0.00616198,
0,
0
],
[
-0.00266025,
-0.00188242,
0.00365409
],
[
-0.00418844,
0.00224564,
-0.00230429
],
[
-0.00293785,
-0.00382839,
-0.0013208
],
[
-0.00418844,
-0.00224564,
0.00230429
],
[
0.00266025,
-0.00188242,
0.00365409
],
[
0.00293785,
-0.00382839,
-0.0013208
],
[
-0.00293785,
0.00382839,
0.0013208
],
[
-0.00266025,
0.00188242,
-0.00365409
],
[
0.00418844,
0.00224564,
-0.00230429
],
[
0.00293785,
0.00382839,
0.0013208
],
[
0.00418844,
-0.00224564,
0.00230429
],
[
0.00266025,
0.00188242,
-0.00365409
]
] |
pbe
| true | 15 |
agm005266160-pbe-21
| 21 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28195324,
3.05487598,
0.00032057
],
[
-5.28195324,
3.05487598,
0.00032057
],
[
0,
2.08412295,
11.81137337
]
] |
agm005266160
|
[
[
-0.815773380933096,
2.4737830477082436,
5.9031641796014656
],
[
-2.64097662,
1.52743799,
0.000160285
],
[
-4.396398284588226,
4.617968192499999,
8.8588505975
],
[
2.64097662,
2.569499465,
5.90584697
],
[
-0.8157733809330958,
4.678030387291756,
0.0031636453985344998
],
[
0.815773380933096,
1.4317215727082437,
-0.0025225053985345
],
[
4.396398284588226,
3.575906717499999,
2.9531639125
],
[
0.8157733809330958,
5.720091862291755,
5.908850330398534
],
[
-2.6295540792013057,
3.5759067174999997,
2.9531639125
],
[
-0.8863426002789216,
4.617968192499999,
8.8588505975
],
[
0.8863426002789216,
3.5759067174999997,
2.9531639125
],
[
2.6295540792013057,
4.617968192499999,
8.8588505975
],
[
-1.00855727945856,
2.66284174402717,
10.21206261375087
],
[
-0.8902893813789146,
2.734063525567786,
1.6121319144289994
],
[
-2.465474744280492,
3.5027971501208124,
7.515894699303437
],
[
-0.8902893813789148,
4.417749909432213,
4.294195910571
],
[
1.00855727945856,
1.6207802690271698,
4.30637592875087
],
[
2.465474744280492,
2.4607356751208123,
1.6102080143034365
],
[
-2.465474744280492,
5.733139234879187,
10.201806495696562
],
[
-1.00855727945856,
6.57309464097283,
7.505638581249129
],
[
0.8902893813789146,
3.7761250005677858,
7.517818599428999
],
[
2.465474744280492,
4.691077759879187,
4.296119810696563
],
[
0.8902893813789148,
5.459811384432213,
10.199882595571001
],
[
1.00855727945856,
5.53103316597283,
1.59995189624913
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.17914947,
0,
0
],
[
0,
0.01993496,
0.05529525
],
[
0,
0.05529529,
0.13716292
]
] | -125.569815 | -131.605815 |
[
[
-0.00085088,
0.00274732,
0.00082176
],
[
0,
0,
0
],
[
-0.00705626,
0,
0
],
[
0,
0,
0
],
[
-0.00085088,
-0.00274732,
-0.00082176
],
[
0.00085088,
0.00274732,
0.00082176
],
[
0.00705626,
0,
0
],
[
0.00085088,
-0.00274732,
-0.00082176
],
[
0.00245674,
0,
0
],
[
0.0009473,
0,
0
],
[
-0.0009473,
0,
0
],
[
-0.00245674,
0,
0
],
[
-0.00218912,
-0.00180164,
0.0039963
],
[
-0.00508512,
0.00221751,
-0.00257115
],
[
-0.002812,
-0.00429713,
-0.00157472
],
[
-0.00508512,
-0.00221751,
0.00257115
],
[
0.00218912,
-0.00180164,
0.0039963
],
[
0.002812,
-0.00429713,
-0.00157472
],
[
-0.002812,
0.00429713,
0.00157472
],
[
-0.00218912,
0.00180164,
-0.0039963
],
[
0.00508512,
0.00221751,
-0.00257115
],
[
0.002812,
0.00429713,
0.00157472
],
[
0.00508512,
-0.00221751,
0.00257115
],
[
0.00218912,
0.00180164,
-0.0039963
]
] |
pbe
| true | 15 |
agm005266160-pbe-22
| 22 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28233082,
3.0550661,
0.00033754
],
[
-5.28233082,
3.0550661,
0.00033754
],
[
0,
2.08431821,
11.81197467
]
] |
agm005266160
|
[
[
-0.8160745251750235,
2.474529727292946,
5.903618822588845
],
[
-2.64116541,
1.52753305,
0.00016877
],
[
-4.398101074243234,
4.618304757500001,
8.8593185425
],
[
2.64116541,
2.5696921550000003,
5.906156105
],
[
-0.8160745251750234,
4.677761577707054,
0.0030435924111558
],
[
0.8160745251750235,
1.4323706222929455,
-0.0023685124111558
],
[
4.398101074243234,
3.5761456525,
2.9533312074999998
],
[
0.8160745251750234,
5.719920682707054,
5.9090309274111545
],
[
-2.6292333642039347,
3.5761456524999993,
2.9533312074999998
],
[
-0.8861328639045949,
4.6183047575,
8.8593185425
],
[
0.8861328639045949,
3.5761456525,
2.9533312074999998
],
[
2.6292333642039347,
4.6183047575,
8.8593185425
],
[
-1.0091101738453165,
2.662831406755238,
10.212768675759323
],
[
-0.890403417079332,
2.73435464668171,
1.612076402626585
],
[
-2.4660632216402987,
3.5029074464079306,
7.516269187883874
],
[
-0.8904034170793325,
4.41793665831829,
4.294586012373416
],
[
1.0091101738453165,
1.620672301755238,
4.306781340759323
],
[
2.4660632216402987,
2.4607483414079305,
1.610281852883874
],
[
-2.466063221640299,
5.73370206859207,
10.202367897116124
],
[
-1.0091101738453165,
6.5737781082447615,
7.505868409240677
],
[
0.890403417079332,
3.77651375168171,
7.518063737626585
],
[
2.466063221640299,
4.69154296359207,
4.296380562116126
],
[
0.8904034170793325,
5.460095763318289,
10.200573347373414
],
[
1.0091101738453165,
5.531619003244761,
1.5998810742406766
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.06204652,
0,
0
],
[
0,
-0.1511841,
0.0716128
],
[
0,
0.07161277,
-0.00979042
]
] | -125.569853 | -131.605853 |
[
[
-0.00007673,
0.00099766,
0.00053533
],
[
0,
0,
0
],
[
-0.00382419,
0,
0
],
[
0,
0,
0
],
[
-0.00007673,
-0.00099766,
-0.00053533
],
[
0.00007673,
0.00099766,
0.00053533
],
[
0.00382419,
0,
0
],
[
0.00007673,
-0.00099766,
-0.00053533
],
[
0.00437458,
0,
0
],
[
-0.00033401,
0,
0
],
[
0.00033401,
0,
0
],
[
-0.00437458,
0,
0
],
[
-0.00163873,
0.00110964,
0.00181965
],
[
-0.00168849,
0.00153327,
-0.00141672
],
[
-0.00123635,
-0.00183761,
0.00160197
],
[
-0.00168849,
-0.00153327,
0.00141672
],
[
0.00163873,
0.00110964,
0.00181965
],
[
0.00123635,
-0.00183761,
0.00160197
],
[
-0.00123635,
0.00183761,
-0.00160197
],
[
-0.00163873,
-0.00110964,
-0.00181965
],
[
0.00168849,
0.00153327,
-0.00141672
],
[
0.00123635,
0.00183761,
-0.00160197
],
[
0.00168849,
-0.00153327,
0.00141672
],
[
0.00163873,
-0.00110964,
-0.00181965
]
] |
pbe
| true | 15 |
agm005266160-pbe-23
| 23 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28233082,
3.0550661,
0.00033754
],
[
-5.28233082,
3.0550661,
0.00033754
],
[
0,
2.08431821,
11.81197467
]
] |
agm005266160
|
[
[
-0.8160745251750235,
2.474529727292946,
5.903618822588845
],
[
-2.64116541,
1.52753305,
0.00016877
],
[
-4.398101074243234,
4.618304757500001,
8.8593185425
],
[
2.64116541,
2.5696921550000003,
5.906156105
],
[
-0.8160745251750234,
4.677761577707054,
0.0030435924111558
],
[
0.8160745251750235,
3.516688832292946,
11.809606157588844
],
[
4.398101074243234,
3.5761456525,
2.9533312074999998
],
[
0.8160745251750234,
5.719920682707054,
5.9090309274111545
],
[
-2.6292333642039347,
3.5761456524999993,
2.9533312074999998
],
[
-0.8861328639045949,
4.6183047575,
8.8593185425
],
[
0.8861328639045949,
3.5761456525,
2.9533312074999998
],
[
2.6292333642039347,
4.6183047575,
8.8593185425
],
[
-1.0091101738453165,
2.662831406755238,
10.212768675759323
],
[
-0.890403417079332,
2.73435464668171,
1.612076402626585
],
[
-2.4660632216402987,
3.5029074464079306,
7.516269187883874
],
[
-0.8904034170793325,
4.41793665831829,
4.294586012373416
],
[
1.0091101738453165,
1.620672301755238,
4.306781340759323
],
[
2.4660632216402987,
2.4607483414079305,
1.610281852883874
],
[
-2.466063221640299,
5.73370206859207,
10.202367897116124
],
[
-1.0091101738453165,
6.5737781082447615,
7.505868409240677
],
[
0.890403417079332,
3.77651375168171,
7.518063737626585
],
[
2.466063221640299,
4.69154296359207,
4.296380562116126
],
[
0.8904034170793325,
5.460095763318289,
10.200573347373414
],
[
1.0091101738453165,
5.531619003244761,
1.5998810742406766
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.12270063,
0,
0
],
[
0,
-0.08902774,
0.07273446
],
[
0,
0.07273448,
0.06529946
]
] | -125.567169 | -131.603169 |
[
[
-0.00022547,
0.00132413,
0.00062116
],
[
0,
0,
0
],
[
-0.00464541,
0,
0
],
[
0,
0,
0
],
[
-0.00022547,
-0.00132413,
-0.00062116
],
[
0.00022547,
0.00132413,
0.00062116
],
[
0.00464541,
0,
0
],
[
0.00022547,
-0.00132413,
-0.00062116
],
[
0.00069011,
0,
0
],
[
-0.00206462,
0,
0
],
[
0.00206462,
0,
0
],
[
-0.00069011,
0,
0
],
[
-0.00133294,
0.00115371,
0.00205398
],
[
-0.00168994,
0.00151035,
-0.00168148
],
[
-0.00108729,
-0.00187157,
0.00117587
],
[
-0.00168994,
-0.00151035,
0.00168148
],
[
0.00133294,
0.00115371,
0.00205398
],
[
0.00108729,
-0.00187157,
0.00117587
],
[
-0.00108729,
0.00187157,
-0.00117587
],
[
-0.00133294,
-0.00115371,
-0.00205398
],
[
0.00168994,
0.00151035,
-0.00168148
],
[
0.00108729,
0.00187157,
-0.00117587
],
[
0.00168994,
-0.00151035,
0.00168148
],
[
0.00133294,
-0.00115371,
-0.00205398
]
] |
pbe
| true | 15 |
agm005266160-pbe-24
| 24 | 1 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.2748745,
3.04954738,
0.00012168
],
[
-5.2748745,
3.04954738,
0.00012168
],
[
0,
2.07969578,
11.84524404
]
] |
agm005266160
|
[
[
-0.8346352688282701,
2.520251348874101,
5.933733098656868
],
[
-2.63743725,
1.52477369,
0.00006084
],
[
-4.3758090655965,
4.609319215000001,
8.884054710000001
],
[
2.63743725,
2.56462158,
5.92268286
],
[
-0.8346352688282699,
6.698387081125899,
11.834376321343132
],
[
0.8346352688282701,
1.4804034588741009,
0.0111110786568672
],
[
4.3758090655965,
3.5694713250000003,
2.96143269
],
[
0.8346352688282699,
5.658539191125898,
5.911754301343133
],
[
-2.69380898980158,
3.569471325,
2.96143269
],
[
-0.8242684524759301,
4.609319215,
8.884054710000001
],
[
0.8242684524759301,
3.569471325,
2.96143269
],
[
2.69380898980158,
4.609319215,
8.884054710000001
],
[
-0.9738011222893799,
2.6648626183050674,
10.246867259828754
],
[
-0.9348812520223051,
2.7231778895610956,
1.624028001428538
],
[
-2.43895036890687,
3.5072580064236236,
7.551937682772609
],
[
-0.9348812520223051,
4.415764760438904,
4.298837378571462
],
[
0.9738011222893799,
1.6250147283050675,
4.3242452398287545
],
[
2.43895036890687,
2.4674101164236233,
1.6293156627726084
],
[
-2.43895036890687,
5.711380423576376,
10.216171737227393
],
[
-0.9738011222893803,
6.553775811694933,
7.521242160171248
],
[
0.9348812520223051,
3.7630257795610955,
7.5466500214285395
],
[
2.43895036890687,
4.671532533576376,
4.293549717227392
],
[
0.9348812520223051,
5.455612650438905,
10.221459398571463
],
[
0.9738011222893803,
5.513927921694933,
1.5986201401712459
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
1.81997669,
0,
0
],
[
0,
1.75008703,
0.0442567
],
[
0,
0.04425673,
1.28981153
]
] | -125.549181 | -131.585181 |
[
[
0.03625521,
-0.06934335,
-0.01559307
],
[
0,
0,
0
],
[
0.00561217,
0,
0
],
[
0,
0,
0
],
[
0.03625521,
0.06934335,
0.01559307
],
[
-0.03625521,
-0.06934335,
-0.01559307
],
[
-0.00561217,
0,
0
],
[
-0.03625521,
0.06934335,
0.01559307
],
[
0.05156063,
0,
0
],
[
-0.03994679,
0,
0
],
[
0.03994679,
0,
0
],
[
-0.05156063,
0,
0
],
[
-0.00559489,
-0.01693418,
0.01313483
],
[
0.02467879,
-0.00741485,
-0.02818792
],
[
-0.01645654,
-0.00169868,
-0.03799284
],
[
0.02467879,
0.00741485,
0.02818792
],
[
0.00559489,
-0.01693418,
0.01313483
],
[
0.01645654,
-0.00169868,
-0.03799284
],
[
-0.01645654,
0.00169868,
0.03799284
],
[
-0.00559489,
0.01693418,
-0.01313483
],
[
-0.02467879,
-0.00741485,
-0.02818792
],
[
0.01645654,
0.00169868,
0.03799284
],
[
-0.02467879,
0.00741485,
0.02818792
],
[
0.00559489,
0.01693418,
-0.01313483
]
] |
pbe
| true | 15 |
agm005266160-pbe-3
| 3 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27614746,
3.04787258,
0.00036013
],
[
-5.27614746,
3.04787258,
0.00036013
],
[
0,
2.07948037,
11.83157409
]
] |
agm005266160
|
[
[
-0.8244130248837864,
2.4999092668529355,
5.9224632566174735
],
[
-2.63807373,
1.52393629,
0.000180065
],
[
-4.375344578300196,
4.6074828575,
8.8740406975
],
[
2.63807373,
2.5636764750000003,
5.91596711
],
[
-0.8244130248837864,
6.715056448147065,
11.825618138382525
],
[
0.8244130248837864,
1.4601690818529354,
0.006676211617473399
],
[
4.375344578300196,
3.5677426725,
2.9582536525
],
[
0.8244130248837864,
5.675316263147065,
5.909831093382527
],
[
-2.6826221424178653,
3.5677426725,
2.9582536525
],
[
-0.8340170905822752,
4.6074828575,
8.8740406975
],
[
0.8340170905822752,
3.5677426725,
2.9582536525
],
[
2.6826221424178653,
4.6074828575,
8.8740406975
],
[
-0.9760756725755879,
2.660314037692433,
10.235515121621814
],
[
-0.9271772348613763,
2.7217567683263546,
1.6180765086309563
],
[
-2.4420286047279496,
3.5049638723533256,
7.535838297460728
],
[
-0.927177234861376,
4.413728576673646,
4.298430796369043
],
[
0.9760756725755879,
1.620573852692433,
4.3197280766218125
],
[
2.4420286047279496,
2.4652236873533253,
1.6200512524607285
],
[
-2.44202860472795,
5.710001842646674,
10.212243097539272
],
[
-0.9760756725755879,
6.554651677307566,
7.512566273378186
],
[
0.9271772348613763,
3.7614969533263545,
7.5338635536309555
],
[
2.44202860472795,
4.670261657646675,
4.296456052539272
],
[
0.927177234861376,
5.453468761673646,
10.214217841369045
],
[
0.9760756725755879,
5.514911492307567,
1.5967792283781868
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
1.20606505,
0,
0
],
[
0,
1.69476505,
0.0464868
],
[
0,
0.04648692,
0.53204026
]
] | -125.558112 | -131.594112 |
[
[
0.01549814,
-0.03584074,
-0.0079485
],
[
0,
0,
0
],
[
0.00377666,
0,
0
],
[
0,
0,
0
],
[
0.01549814,
0.03584074,
0.0079485
],
[
-0.01549814,
-0.03584074,
-0.0079485
],
[
-0.00377666,
0,
0
],
[
-0.01549814,
0.03584074,
0.0079485
],
[
0.06156966,
0,
0
],
[
-0.04210899,
0,
0
],
[
0.04210899,
0,
0
],
[
-0.06156966,
0,
0
],
[
-0.02234517,
-0.00508214,
-0.00819756
],
[
0.00841348,
0.00502258,
-0.00369733
],
[
-0.00589041,
-0.01049059,
-0.00496495
],
[
0.00841348,
-0.00502258,
0.00369733
],
[
0.02234517,
-0.00508214,
-0.00819756
],
[
0.00589041,
-0.01049059,
-0.00496495
],
[
-0.00589041,
0.01049059,
0.00496495
],
[
-0.02234517,
0.00508214,
0.00819756
],
[
-0.00841348,
0.00502258,
-0.00369733
],
[
0.00589041,
0.01049059,
0.00496495
],
[
-0.00841348,
-0.00502258,
0.00369733
],
[
0.02234517,
0.00508214,
0.00819756
]
] |
pbe
| true | 15 |
agm005266160-pbe-4
| 4 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27869337,
3.04452299,
0.00083703
],
[
-5.27869337,
3.04452299,
0.00083703
],
[
0,
2.07904955,
11.80423418
]
] |
agm005266160
|
[
[
-0.8039585137060271,
2.459266355878063,
5.899938588134878
],
[
-2.639346685,
1.522261495,
0.000418515
],
[
-4.374414027814194,
4.6038101524999995,
8.854012664999999
],
[
2.639346685,
2.56178627,
5.902535605
],
[
-0.8039585137060272,
4.669304399121937,
0.0038525618651216
],
[
0.8039585137060271,
1.419741580878063,
-0.0021785018651215996
],
[
4.374414027814194,
3.5642853775,
2.951895575
],
[
0.8039585137060272,
5.708829174121937,
5.905969651865121
],
[
-2.660236797290173,
3.5642853775,
2.951895575
],
[
-0.853523438546846,
4.6038101524999995,
8.854012664999999
],
[
0.853523438546846,
3.5642853775,
2.951895575
],
[
2.660236797290173,
4.6038101524999995,
8.854012664999999
],
[
-0.9806267207910601,
2.6512255978433457,
10.212807579757087
],
[
-0.9117615205292449,
2.7189133093490607,
1.6061937580563543
],
[
-2.448187408875643,
3.500375451917691,
7.503674714414332
],
[
-0.911761520529244,
4.409657445650939,
4.297597391943646
],
[
0.9806267207910601,
1.6117008228433458,
4.310690489757086
],
[
2.448187408875643,
2.4608506769176905,
1.6015576244143332
],
[
-2.4481874088756435,
5.70724485308231,
10.204350615585666
],
[
-0.9806267207910606,
6.556394707156654,
7.495217750242915
],
[
0.9117615205292449,
3.758438084349061,
7.508310848056354
],
[
2.4481874088756435,
4.66772007808231,
4.302233525585667
],
[
0.911761520529244,
5.449182220650939,
10.199714481943646
],
[
0.9806267207910606,
5.516869932156654,
1.5931006602429136
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.14839602,
0,
0
],
[
0,
1.75454137,
0.04383778
],
[
0,
0.0438377,
-0.86349932
]
] | -125.559736 | -131.595736 |
[
[
-0.02485539,
0.02566695,
0.00348761
],
[
0,
0,
0
],
[
0.00083956,
0,
0
],
[
0,
0,
0
],
[
-0.02485539,
-0.02566695,
-0.00348761
],
[
0.02485539,
0.02566695,
0.00348761
],
[
-0.00083956,
0,
0
],
[
0.02485539,
-0.02566695,
-0.00348761
],
[
0.06620266,
0,
0
],
[
-0.03611543,
0,
0
],
[
0.03611543,
0,
0
],
[
-0.06620266,
0,
0
],
[
-0.05916881,
0.0213753,
-0.05557062
],
[
-0.02432789,
0.03023201,
0.04470363
],
[
0.01405245,
-0.02650943,
0.06337486
],
[
-0.02432789,
-0.03023201,
-0.04470363
],
[
0.05916881,
0.0213753,
-0.05557062
],
[
-0.01405245,
-0.02650943,
0.06337486
],
[
0.01405245,
0.02650943,
-0.06337486
],
[
-0.05916881,
-0.0213753,
0.05557062
],
[
0.02432789,
0.03023201,
0.04470363
],
[
-0.01405245,
0.02650943,
-0.06337486
],
[
0.02432789,
-0.03023201,
-0.04470363
],
[
0.05916881,
-0.0213753,
0.05557062
]
] |
pbe
| true | 15 |
agm005266160-pbe-5
| 5 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27767489,
3.04586298,
0.00064625
],
[
-5.27767489,
3.04586298,
0.00064625
],
[
0,
2.0792219,
11.81517135
]
] |
agm005266160
|
[
[
-0.81213964241372,
2.475531957651347,
5.908951892229709
],
[
-2.638837445,
1.52293149,
0.000323125
],
[
-4.374786102843471,
4.605279405,
8.8620247625
],
[
2.638837445,
2.5625424399999996,
5.9079088
],
[
-0.8121396424137206,
4.655804952348652,
-0.00007371722970999999
],
[
0.81213964241372,
1.435921007651347,
0.00136621722971
],
[
4.374786102843471,
3.5656684550000004,
2.9544390875
],
[
0.8121396424137206,
5.695415902348652,
5.90751195777029
],
[
-2.669190092166875,
3.5656684550000004,
2.9544390875
],
[
-0.8457215405155392,
4.605279404999999,
8.8620247625
],
[
0.8457215405155392,
3.565668455,
2.9544390875
],
[
2.669190092166875,
4.605279405,
8.8620247625
],
[
-0.9788064515932153,
2.654862743649984,
10.221891036646463
],
[
-0.9179272578718405,
2.7200506155542095,
1.6109506031150556
],
[
-2.44572394306297,
3.5022109769494505,
7.516547228266833
],
[
-0.9179272578718405,
4.411286294445791,
4.297927571884944
],
[
0.9788064515932153,
1.6152517936499842,
4.314305361646463
],
[
2.44572394306297,
2.4626000269494503,
1.6089615532668324
],
[
-2.44572394306297,
5.708347833050549,
10.207502296733166
],
[
-0.9788064515932158,
6.5556960663500154,
7.502158488353537
],
[
0.9179272578718405,
3.759661565554209,
7.518536278115056
],
[
2.44572394306297,
4.668736883050549,
4.299916621733168
],
[
0.9179272578718405,
5.450897244445791,
10.205513246884944
],
[
0.9788064515932158,
5.516085116350016,
1.5945728133535377
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.54845216,
0,
0
],
[
0,
1.71425365,
0.04687668
],
[
0,
0.0468768,
-0.32142127
]
] | -125.56163 | -131.59763 |
[
[
-0.00988651,
0.00371823,
-0.00008607
],
[
0,
0,
0
],
[
0.00181474,
0,
0
],
[
0,
0,
0
],
[
-0.00988651,
-0.00371823,
0.00008607
],
[
0.00988651,
0.00371823,
-0.00008607
],
[
-0.00181474,
0,
0
],
[
0.00988651,
-0.00371823,
0.00008607
],
[
0.06290737,
0,
0
],
[
-0.03712566,
0,
0
],
[
0.03712566,
0,
0
],
[
-0.06290737,
0,
0
],
[
-0.04337715,
0.01071471,
-0.03580014
],
[
-0.01170229,
0.0200967,
0.02561109
],
[
0.0067826,
-0.02018899,
0.03608709
],
[
-0.01170229,
-0.0200967,
-0.02561109
],
[
0.04337715,
0.01071471,
-0.03580014
],
[
-0.0067826,
-0.02018899,
0.03608709
],
[
0.0067826,
0.02018899,
-0.03608709
],
[
-0.04337715,
-0.01071471,
0.03580014
],
[
0.01170229,
0.0200967,
0.02561109
],
[
-0.0067826,
0.02018899,
-0.03608709
],
[
0.01170229,
-0.0200967,
-0.02561109
],
[
0.04337715,
-0.01071471,
0.03580014
]
] |
pbe
| true | 15 |
agm005266160-pbe-6
| 6 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28148807,
3.05111928,
0.00090545
],
[
-5.28148807,
3.05111928,
0.00090545
],
[
0,
2.08381756,
11.80539304
]
] |
agm005266160
|
[
[
-0.8096045349234893,
2.472782616761785,
5.902319365751937
],
[
-2.640744035,
1.52555964,
0.000452725
],
[
-4.377116157375198,
4.61398245,
8.85495023
],
[
2.640744035,
2.56746842,
5.903149245
],
[
-0.8096045349234893,
4.671364723238216,
0.0021880542480643
],
[
0.8096045349234893,
1.4308738367617848,
-0.0003771542480643
],
[
4.377116157375198,
3.57207367,
2.95225371
],
[
0.8096045349234893,
5.713273503238215,
5.904884574248064
],
[
-2.6590301311447613,
3.57207367,
2.95225371
],
[
-0.8545148765035235,
4.61398245,
8.85495023
],
[
0.8545148765035235,
3.57207367,
2.95225371
],
[
2.6590301311447613,
4.61398245,
8.85495023
],
[
-0.9853461560825008,
2.659959845798301,
10.209551046752532
],
[
-0.9166973741486406,
2.7271789643956748,
1.611027680309623
],
[
-2.4477271945128254,
3.5061745204658568,
7.511576447056109
],
[
-0.9166973741486406,
4.416968375604325,
4.293479739690378
],
[
0.9853461560825008,
1.6180510657983012,
4.306854526752533
],
[
2.4477271945128254,
2.464265740465857,
1.6088799270561096
],
[
-2.447727194512825,
5.721790379534143,
10.19832401294389
],
[
-0.9853461560825014,
6.568005054201699,
7.500349413247468
],
[
0.9166973741486406,
3.7690877443956747,
7.513724200309624
],
[
2.447727194512825,
4.679881599534143,
4.295627492943891
],
[
0.9166973741486406,
5.458877155604325,
10.196176259690377
],
[
0.9853461560825014,
5.526096274201699,
1.5976528932474676
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.41717516,
0,
0
],
[
0,
0.5963949,
0.16505733
],
[
0,
0.16505729,
0.23636811
]
] | -125.565228 | -131.601228 |
[
[
-0.01189194,
0.00903304,
0.0005469
],
[
0,
0,
0
],
[
-0.00369027,
0,
0
],
[
0,
0,
0
],
[
-0.01189194,
-0.00903304,
-0.0005469
],
[
0.01189194,
0.00903304,
0.0005469
],
[
0.00369027,
0,
0
],
[
0.01189194,
-0.00903304,
-0.0005469
],
[
0.02667532,
0,
0
],
[
-0.03005648,
0,
0
],
[
0.03005648,
0,
0
],
[
-0.02667532,
0,
0
],
[
-0.02626706,
0.01292022,
-0.00986168
],
[
0.0157665,
0.01634288,
0.00362837
],
[
0.00531866,
-0.017693,
0.01588388
],
[
0.0157665,
-0.01634288,
-0.00362837
],
[
0.02626706,
0.01292022,
-0.00986168
],
[
-0.00531866,
-0.017693,
0.01588388
],
[
0.00531866,
0.017693,
-0.01588388
],
[
-0.02626706,
-0.01292022,
0.00986168
],
[
-0.0157665,
0.01634288,
0.00362837
],
[
-0.00531866,
0.017693,
-0.01588388
],
[
-0.0157665,
-0.01634288,
-0.00362837
],
[
0.02626706,
-0.01292022,
0.00986168
]
] |
pbe
| true | 15 |
agm005266160-pbe-7
| 7 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28465718,
3.05548775,
0.00112086
],
[
-5.28465718,
3.05548775,
0.00112086
],
[
0,
2.08763697,
11.79726636
]
] |
agm005266160
|
[
[
-0.8074960398765744,
2.4704886576790637,
5.896807731400571
],
[
-2.64232859,
1.527743875,
0.00056043
],
[
-4.379052325121874,
4.6212154775,
8.84907063
],
[
2.64232859,
2.57156236,
5.89919361
],
[
-0.807496039876574,
4.684305327320938,
0.0040671685994292
],
[
0.8074960398765744,
1.4266701726790636,
-0.0018254485994292002
],
[
4.379052325121874,
3.5773969925,
2.95043745
],
[
0.807496039876574,
5.728123812320938,
5.902700348599428
],
[
-2.6505803708002826,
3.5773969925,
2.95043745
],
[
-0.8618270718784364,
4.6212154775,
8.84907063
],
[
0.8618270718784364,
3.5773969925,
2.95043745
],
[
2.6505803708002826,
4.6212154775,
8.84907063
],
[
-0.9907842276230889,
2.6641952874389756,
10.199297641554908
],
[
-0.9156742406688976,
2.7331060443388004,
1.6110911507017753
],
[
-2.4493922036399596,
3.509465386495034,
7.507444454538706
],
[
-0.9156742406688974,
4.4216879406612,
4.289783749298225
],
[
0.9907842276230889,
1.6203768024389755,
4.300664461554909
],
[
2.4493922036399596,
2.4656469014950337,
1.6088112745387055
],
[
-2.4493922036399596,
5.732965568504967,
10.190696805461295
],
[
-0.9907842276230889,
6.5782356675610245,
7.498843618445091
],
[
0.9156742406688976,
3.7769245293388005,
7.509724330701776
],
[
2.4493922036399596,
4.689147083504967,
4.292063625461294
],
[
0.9156742406688974,
5.4655064256612,
10.188416929298224
],
[
0.9907842276230889,
5.534417182561024,
1.6002104384450906
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
0.32780435,
0,
0
],
[
0,
-0.33973839,
0.27760956
],
[
0,
0.27760955,
0.72102729
]
] | -125.566093 | -131.602093 |
[
[
-0.01381934,
0.01405324,
0.00127056
],
[
0,
0,
0
],
[
-0.00837396,
0,
0
],
[
0,
0,
0
],
[
-0.01381934,
-0.01405324,
-0.00127056
],
[
0.01381934,
0.01405324,
0.00127056
],
[
0.00837396,
0,
0
],
[
0.01381934,
-0.01405324,
-0.00127056
],
[
-0.00884503,
0,
0
],
[
-0.0220753,
0,
0
],
[
0.0220753,
0,
0
],
[
0.00884503,
0,
0
],
[
-0.0115111,
0.01475735,
0.01167423
],
[
0.03900545,
0.01276915,
-0.0150267
],
[
0.00418975,
-0.01589338,
-0.00068444
],
[
0.03900545,
-0.01276915,
0.0150267
],
[
0.0115111,
0.01475735,
0.01167423
],
[
-0.00418975,
-0.01589338,
-0.00068444
],
[
0.00418975,
0.01589338,
0.00068444
],
[
-0.0115111,
-0.01475735,
-0.01167423
],
[
-0.03900545,
0.01276915,
-0.0150267
],
[
-0.00418975,
0.01589338,
0.00068444
],
[
-0.03900545,
-0.01276915,
0.0150267
],
[
0.0115111,
-0.01475735,
-0.01167423
]
] |
pbe
| true | 15 |
agm005266160-pbe-8
| 8 | 0 |
[
"Cr",
"Li",
"S"
] | 24 |
A3B2C
|
CrLi2S3
|
Li8 Cr4 S12
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28857285,
3.05633139,
0.00236006
],
[
-5.28857285,
3.05633139,
0.00236006
],
[
0,
2.09299503,
11.80523688
]
] |
agm005266160
|
[
[
-0.8086346351681839,
2.4722783532415082,
5.9007529237700895
],
[
-2.644286425,
1.528165695,
0.00118003
],
[
-4.383071974111018,
4.6260776625,
8.856287720000001
],
[
2.644286425,
2.5746632099999998,
5.903798470000001
],
[
-0.8086346351681835,
4.686881941758492,
0.006585636229911201
],
[
0.8086346351681839,
1.425780838241508,
-0.0018655162299112005
],
[
4.383071974111018,
3.5795801474999998,
2.95366928
],
[
0.8086346351681835,
5.733379456758493,
5.909204076229912
],
[
-2.648633314568329,
3.5795801474999998,
2.95366928
],
[
-0.8688842782759809,
4.626077662499999,
8.856287720000001
],
[
0.8688842782759809,
3.5795801474999998,
2.95366928
],
[
2.648633314568329,
4.6260776625,
8.856287720000001
],
[
-0.9955259245424792,
2.6708972291772057,
10.206436174439222
],
[
-0.9103119434963565,
2.7371955886265154,
1.611661719480406
],
[
-2.450743591780803,
3.5101957322028725,
7.5137569986140225
],
[
-0.9103119434963567,
4.421964706373485,
4.2956768405195955
],
[
0.9955259245424792,
1.6243997141772057,
4.303817734439223
],
[
2.450743591780803,
2.4636982172028725,
1.611138558614023
],
[
-2.4507435917808027,
5.741959592797127,
10.198818441385978
],
[
-0.9955259245424797,
6.581258095822795,
7.506139265560778
],
[
0.9103119434963565,
3.783693103626515,
7.514280159480405
],
[
2.4507435917808027,
4.695462077797127,
4.296200001385977
],
[
0.9103119434963567,
5.4684622213734855,
10.198295280519595
],
[
0.9955259245424797,
5.534760580822795,
1.6035208255607782
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-0.92206081,
0,
0
],
[
0,
-0.44392842,
-0.57045514
],
[
0,
-0.57045508,
-0.12666736
]
] | -125.567312 | -131.603312 |
[
[
-0.01096299,
0.01331555,
0.00220711
],
[
0,
0,
0
],
[
-0.01143482,
0,
0
],
[
0,
0,
0
],
[
-0.01096299,
-0.01331555,
-0.00220711
],
[
0.01096299,
0.01331555,
0.00220711
],
[
0.01143482,
0,
0
],
[
0.01096299,
-0.01331555,
-0.00220711
],
[
0.01182461,
0,
0
],
[
-0.0043965,
0,
0
],
[
0.0043965,
0,
0
],
[
-0.01182461,
0,
0
],
[
-0.01330833,
-0.00318201,
0.00975602
],
[
0.01749333,
0.01115305,
0.00663448
],
[
-0.0059145,
0.00061327,
-0.00168343
],
[
0.01749333,
-0.01115305,
-0.00663448
],
[
0.01330833,
-0.00318201,
0.00975602
],
[
0.0059145,
0.00061327,
-0.00168343
],
[
-0.0059145,
-0.00061327,
0.00168343
],
[
-0.01330833,
0.00318201,
-0.00975602
],
[
-0.01749333,
0.01115305,
0.00663448
],
[
0.0059145,
-0.00061327,
0.00168343
],
[
-0.01749333,
-0.01115305,
-0.00663448
],
[
0.01330833,
0.00318201,
-0.00975602
]
] |
pbe
| true | 15 |
agm005266160-pbe-9
| 9 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.97475343,
0,
0
],
[
0.03439965,
4.99959901,
0
],
[
0.04760834,
0.18568054,
7.94308876
]
] |
agm005266162
|
[
[
4.8921749316231224,
0.07947599615639589,
2.0276214651644864
],
[
2.4779878736010152,
2.5892463124379494,
6.028748687787792
],
[
2.578773546398985,
2.5960332375620503,
1.9143400722122077
],
[
0.1645864883768769,
5.105803553843604,
5.915467294835514
],
[
0.041003995,
2.592639775,
3.97154438
],
[
2.511180885,
0.09284027,
3.97154438
],
[
2.487376715,
0,
0
],
[
0.017199825,
2.499799505,
0
],
[
3.3490435285665505,
3.4132803722907803,
4.65983685032028
],
[
0.8198131569754427,
4.239441091429338,
3.3917401251506645
],
[
4.232755490195556,
1.0228086774862661,
7.203983874296674
],
[
1.7298807707421584,
1.686963212018086,
0.6106218506203835
],
[
1.7077178914334494,
1.7719991777092192,
3.2832519096797204
],
[
4.236948263024557,
0.945838458570661,
4.551348634849336
],
[
0.8240059298044435,
4.162470872513733,
0.7391048857033257
],
[
3.3268806492578413,
3.498316337981914,
7.332466909379617
],
[
0.807361657317238,
3.3721016396517864,
6.039716822471151
],
[
3.2309107642139265,
4.340094048225325,
2.0142210772719285
],
[
1.8258506557860732,
0.8451855017746749,
5.928867682728072
],
[
4.249399762682761,
1.8131779103482135,
1.9033719375288491
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.72279168,
3.80500459,
1.14781178
],
[
3.80500483,
0.16158675,
-2.80284498
],
[
1.14781188,
-2.80284505,
-4.18959331
]
] | -137.568352 | -154.836352 |
[
[
0.02259994,
-0.03390074,
-0.04635945
],
[
0.01632378,
-0.01664573,
-0.04258685
],
[
-0.01632378,
0.01664573,
0.04258685
],
[
-0.02259994,
0.03390074,
0.04635945
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.09351512,
0.06109193,
0.07170486
],
[
0.01905479,
0.18826157,
0.0456214
],
[
0.03103043,
-0.16975564,
-0.03579614
],
[
-0.03438129,
-0.20586489,
-0.05196008
],
[
-0.09351512,
-0.06109193,
-0.07170486
],
[
-0.01905479,
-0.18826157,
-0.0456214
],
[
-0.03103043,
0.16975564,
0.03579614
],
[
0.03438129,
0.20586489,
0.05196008
],
[
-0.02696327,
0.04519936,
0.01877335
],
[
0.05397828,
0.01324149,
0.01886736
],
[
-0.05397828,
-0.01324149,
-0.01886736
],
[
0.02696327,
-0.04519936,
-0.01877335
]
] |
pbe
| true | 2 |
agm005266162-pbe-0
| 0 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.97368395,
0.00563007,
0.00169836
],
[
0.04005044,
4.99987822,
-0.00415619
],
[
0.05051998,
0.17912155,
7.93305221
]
] |
agm005266162
|
[
[
4.892992817201018,
0.08169365782418739,
2.0244667133042342
],
[
2.4832293885565266,
2.5863488149160254,
6.01787262614464
],
[
2.5810249814434725,
2.598281025083975,
1.9127217538553596
],
[
0.1712615527989811,
5.102936182175813,
5.906127666695766
],
[
0.04528521,
2.589499885,
3.96444801
],
[
2.512101965,
0.09237580999999999,
3.9673752849999997
],
[
2.486841975,
0.002815035,
0.00084918
],
[
0.02002522,
2.49993911,
-0.002078095
],
[
3.3582922601553498,
3.4162995237062574,
4.655781996667974
],
[
0.8265228076145227,
4.246826969266093,
3.3864501496843875
],
[
4.236949290926889,
1.013455802991024,
7.193881834773086
],
[
1.7299561285835607,
1.6785612743993639,
0.6065493327959967
],
[
1.7059621098446498,
1.7683303162937432,
3.274812383332026
],
[
4.237731562385477,
0.937802870733907,
4.544144230315612
],
[
0.827305079073112,
4.171174037008976,
0.7367125452269137
],
[
3.3342982414164393,
3.506068565600636,
7.324045047204003
],
[
0.8117686198168056,
3.370320803134031,
6.030557380283917
],
[
3.2384201417059346,
4.34292102689438,
2.0101054291511375
],
[
1.825834228294065,
0.8417088131056211,
5.920488950848862
],
[
4.252485750183194,
1.8143090368659693,
1.9000369997160824
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
1.98241689,
-1.17967653,
-1.70362079
],
[
-1.17967678,
1.75002359,
-0.26317848
],
[
-1.70362037,
-0.2631783,
-0.01664798
]
] | -137.57547 | -154.84347 |
[
[
-0.04365286,
0.04905364,
0.06301115
],
[
0.02822698,
0.0097648,
0.03347934
],
[
-0.02822698,
-0.0097648,
-0.03347934
],
[
0.04365286,
-0.04905364,
-0.06301115
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04956484,
-0.00861789,
0.05229696
],
[
0.0266824,
0.00584884,
0.07229115
],
[
-0.03123033,
0.05245659,
0.08040197
],
[
-0.00118429,
0.0548904,
0.02742278
],
[
-0.04956484,
0.00861789,
-0.05229696
],
[
-0.0266824,
-0.00584884,
-0.07229115
],
[
0.03123033,
-0.05245659,
-0.08040197
],
[
0.00118429,
-0.0548904,
-0.02742278
],
[
0.01623976,
-0.00887993,
0.0305812
],
[
0.01533279,
-0.02636213,
0.03133903
],
[
-0.01533279,
0.02636213,
-0.03133903
],
[
-0.01623976,
0.00887993,
-0.0305812
]
] |
pbe
| true | 2 |
agm005266162-pbe-1
| 1 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98369634,
0.00044674,
-0.00024718
],
[
0.03492012,
5.00437636,
-0.00886129
],
[
0.04732866,
0.17177052,
7.90436762
]
] |
agm005266162
|
[
[
4.904564135777951,
0.084369707388143,
2.0368281850421424
],
[
2.4858971562085754,
2.578226198565514,
6.005513446626359
],
[
2.5800479637914235,
2.598367421434486,
1.8897457033736416
],
[
0.1613809842220488,
5.092223912611858,
5.858430964957859
],
[
0.04112439,
2.58807344,
3.9477531650000004
],
[
2.5155125,
0.08610863,
3.9520602200000003
],
[
2.49184817,
0.00022337,
-0.00012359
],
[
0.01746006,
2.50218818,
-0.004430645
],
[
3.377923336004236,
3.4153201510596345,
4.655017447684665
],
[
0.8248776862220184,
4.247489587949625,
3.3963296515132604
],
[
4.238615011653,
0.9985264573258525,
7.154585748466281
],
[
1.7282630443631275,
1.68146208798812,
0.5860477412016588
],
[
1.688021783995764,
1.7612734689403655,
3.2402417023153354
],
[
4.241067433777981,
0.9291040320503748,
4.498929498486739
],
[
0.8273301083470002,
4.1780671626741475,
0.7406734015337197
],
[
3.3376820756368724,
3.49513153201188,
7.309211408798342
],
[
0.817916258762065,
3.368115411977202,
6.016342734712866
],
[
3.2463515299818253,
4.338922089325088,
2.0148308538272057
],
[
1.8195935900181741,
0.8376715306749123,
5.880428296172795
],
[
4.248028861237935,
1.8084782080227975,
1.878916415287134
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-1.77651361,
0.56033728,
-0.245698
],
[
0.56033747,
-0.01445105,
-1.36185303
],
[
-0.24569814,
-1.36185278,
0.88674188
]
] | -137.582492 | -154.850492 |
[
[
-0.0061484,
-0.01103294,
0.02920061
],
[
-0.00235388,
-0.01024334,
0.02130133
],
[
0.00235388,
0.01024334,
-0.02130133
],
[
0.0061484,
0.01103294,
-0.02920061
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.03831442,
0.00237432,
0.02155965
],
[
0.00632508,
0.02227366,
0.00299648
],
[
-0.02180119,
0.03171161,
-0.0347511
],
[
0.01594483,
-0.00727493,
-0.02521093
],
[
0.03831442,
-0.00237432,
-0.02155965
],
[
-0.00632508,
-0.02227366,
-0.00299648
],
[
0.02180119,
-0.03171161,
0.0347511
],
[
-0.01594483,
0.00727493,
0.02521093
],
[
-0.01577028,
-0.02882718,
0.01237761
],
[
-0.03182423,
-0.00181417,
-0.00855932
],
[
0.03182423,
0.00181417,
0.00855932
],
[
0.01577028,
0.02882718,
-0.01237761
]
] |
pbe
| true | 2 |
agm005266162-pbe-10
| 10 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93073736,
-0.05640553,
0.05069563
],
[
-0.02192882,
4.91234463,
-0.12008549
],
[
0.11664638,
-0.00312018,
8.1988186
]
] |
agm005266162
|
[
[
4.915751298835895,
-0.011922934358407501,
2.473671341696058
],
[
2.5940365140071235,
2.3735922551334108,
6.506708374985529
],
[
2.431418405992877,
2.479226664866589,
1.6227203650144695
],
[
0.109703621164106,
4.864741854358408,
5.65575739830394
],
[
0.047358779999999996,
2.454612225,
4.039366555
],
[
2.52369187,
-0.029762855,
4.1247571149999995
],
[
2.46536868,
-0.028202765,
0.025347815
],
[
-0.01096441,
2.456172315,
-0.060042745
],
[
3.6627496878784447,
3.434832680078849,
5.356793010819675
],
[
0.8540117795647159,
4.053076007460783,
3.962888703120172
],
[
3.9816226488661965,
0.9967014771506423,
6.886258569540052
],
[
1.6192063298536148,
1.5975303260690912,
0.03675534019789499
],
[
1.3627052321215554,
1.4179862399211507,
2.7726357291803247
],
[
4.171443140435285,
0.7997429125392176,
4.1665400368798275
],
[
1.0438322711338035,
3.8561174428493574,
1.243170170459946
],
[
3.406248590146385,
3.2552885939309086,
8.092673399802106
],
[
1.1866883922485334,
3.730412141896883,
6.732167962735227
],
[
3.45579137362699,
3.6522645040926434,
2.6335517657174714
],
[
1.56966354637301,
1.200554415907356,
5.4958769742825275
],
[
3.838766527751467,
1.1224067781031168,
1.3972607772647723
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
1.76560464,
0.65794553,
-0.61438817
],
[
0.65794544,
-0.39771757,
-0.36072691
],
[
-0.61438833,
-0.36072685,
0.1768241
]
] | -138.30777 | -155.57577 |
[
[
-0.00333247,
-0.02009953,
-0.00292974
],
[
-0.01939213,
-0.00843268,
0.00281961
],
[
0.01939213,
0.00843268,
-0.00281961
],
[
0.00333247,
0.02009953,
0.00292974
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02479086,
-0.00246275,
0.00544475
],
[
-0.0060524,
0.02065234,
0.00016924
],
[
0.00526424,
0.00630899,
-0.01531099
],
[
-0.02823821,
-0.00717483,
-0.01053523
],
[
0.02479086,
0.00246275,
-0.00544475
],
[
0.0060524,
-0.02065234,
-0.00016924
],
[
-0.00526424,
-0.00630899,
0.01531099
],
[
0.02823821,
0.00717483,
0.01053523
],
[
-0.01471348,
0.01732678,
0.00759465
],
[
0.00270419,
-0.0185459,
0.00013356
],
[
-0.00270419,
0.0185459,
-0.00013356
],
[
0.01471348,
-0.01732678,
-0.00759465
]
] |
pbe
| true | 2 |
agm005266162-pbe-100
| 100 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9324094,
-0.05622005,
0.04883737
],
[
-0.02170964,
4.91163479,
-0.12054266
],
[
0.11358052,
-0.00387518,
8.19947525
]
] |
agm005266162
|
[
[
4.916738920735904,
-0.013188940306794305,
2.4721841869525933
],
[
2.592091211698135,
2.372951544175533,
6.505695765945811
],
[
2.432189068301865,
2.4785880158244664,
1.6220741940541898
],
[
0.10754135926409641,
4.864728500306795,
5.655585773047408
],
[
0.04593544,
2.453879805,
4.039466295
],
[
2.52299496,
-0.030047615,
4.12415631
],
[
2.4662047,
-0.028110025,
0.024418685
],
[
-0.01085482,
2.455817395,
-0.06027133
],
[
3.6602395781586954,
3.4347597704633204,
5.355650641418213
],
[
0.8529043704435417,
4.052983428306721,
3.9625995396544864
],
[
3.981568998399776,
0.9975475683161805,
6.884396383461892
],
[
1.6188072273278962,
1.5968286990870395,
0.0351037929261479
],
[
1.3640407018413048,
1.416779789536679,
2.772119318581788
],
[
4.171375909556459,
0.7985561316932784,
4.165170420345515
],
[
1.0427112816002242,
3.8539919916838192,
1.243373576538109
],
[
3.405473052672104,
3.2547108609129607,
8.092666167073853
],
[
1.1834011402270992,
3.730798652611652,
6.733163305641412
],
[
3.4564807954871455,
3.6493972052080603,
2.632493985184437
],
[
1.567799484512855,
1.2021423547919396,
5.495275974815563
],
[
3.840879139772901,
1.1207409073883479,
1.3946066543585887
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.29681384,
0.34594454,
-0.02344429
],
[
0.3459447,
-0.67016118,
0.02984984
],
[
-0.02344443,
0.02985,
-0.28248327
]
] | -138.308203 | -155.576203 |
[
[
-0.00497499,
-0.01734433,
-0.00438169
],
[
-0.01271151,
0.00458152,
0.013578
],
[
0.01271151,
-0.00458152,
-0.013578
],
[
0.00497499,
0.01734433,
0.00438169
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01331112,
0.00451713,
0.00205367
],
[
-0.01274282,
0.00327425,
0.00629206
],
[
-0.01104169,
0.00666433,
-0.01107251
],
[
0.00139146,
-0.0023495,
-0.00652833
],
[
0.01331112,
-0.00451713,
-0.00205367
],
[
0.01274282,
-0.00327425,
-0.00629206
],
[
0.01104169,
-0.00666433,
0.01107251
],
[
-0.00139146,
0.0023495,
0.00652833
],
[
-0.00031124,
0.01415378,
-0.00026891
],
[
0.00979661,
-0.0000713,
0.00991839
],
[
-0.00979661,
0.0000713,
-0.00991839
],
[
0.00031124,
-0.01415378,
0.00026891
]
] |
pbe
| true | 2 |
agm005266162-pbe-101
| 101 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93343488,
-0.0561063,
0.04769769
],
[
-0.02157521,
4.91119944,
-0.12082305
],
[
0.11170021,
-0.00433823,
8.19987799
]
] |
agm005266162
|
[
[
4.917344628199498,
-0.013965326530690398,
2.4712720562360375
],
[
2.590898152243117,
2.3725585678049934,
6.5050748100850795
],
[
2.432661727756883,
2.478196342195006,
1.62167781991492
],
[
0.10621525180050188,
4.86472023653069,
5.6554805737639615
],
[
0.0450625,
2.453430605,
4.0395274699999995
],
[
2.5225675450000002,
-0.030222264999999998,
4.123787839999999
],
[
2.46671744,
-0.02805315,
0.023848845
],
[
-0.010787605,
2.45559972,
-0.060411525
],
[
3.6586999190791714,
3.434714996933097,
5.354950233689027
],
[
0.8522252117156842,
4.0529265393120095,
3.9624221780126985
],
[
3.9815364015113324,
0.9980664326908852,
6.8832540901248525
],
[
1.6185624075564071,
1.5963984703640146,
0.03409094932595949
],
[
1.3648599609208285,
1.4160399130669024,
2.771802396310973
],
[
4.171334668284316,
0.7978283706879908,
4.164330451987301
],
[
1.042023478488668,
3.852688477309114,
1.2434985398751466
],
[
3.404997472443593,
3.2543564396359854,
8.09266168067404
],
[
1.1813847785316158,
3.731035569042412,
6.733773921259741
],
[
3.4569036159337303,
3.647638792249735,
2.6318452460704616
],
[
1.56665626406627,
1.2031161177502652,
5.494907383929538
],
[
3.842175101468384,
1.1197193409575874,
1.3929787087402576
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.6100005,
0.16008949,
0.331689
],
[
0.16008952,
-0.82221696,
0.27472142
],
[
0.33168883,
0.27472126,
-0.57046937
]
] | -138.308247 | -155.576247 |
[
[
-0.00602611,
-0.01532701,
-0.00510019
],
[
-0.00854516,
0.01263697,
0.02028781
],
[
0.00854516,
-0.01263697,
-0.02028781
],
[
0.00602611,
0.01532701,
0.00510019
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00661408,
0.00857251,
-0.00019604
],
[
-0.01537273,
-0.00663904,
0.01001775
],
[
-0.02064426,
0.00656295,
-0.00798802
],
[
0.01918181,
0.0010007,
-0.00416017
],
[
0.00661408,
-0.00857251,
0.00019604
],
[
0.01537273,
0.00663904,
-0.01001775
],
[
0.02064426,
-0.00656295,
0.00798802
],
[
-0.01918181,
-0.0010007,
0.00416017
],
[
0.00834261,
0.01165485,
-0.00478972
],
[
0.01408501,
0.01167696,
0.01577753
],
[
-0.01408501,
-0.01167696,
-0.01577753
],
[
-0.00834261,
-0.01165485,
0.00478972
]
] |
pbe
| true | 2 |
agm005266162-pbe-102
| 102 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93362023,
-0.05563537,
0.04682845
],
[
-0.02111168,
4.90908393,
-0.12064859
],
[
0.1102743,
-0.00407145,
8.19863274
]
] |
agm005266162
|
[
[
4.916928179860142,
-0.015348297559117097,
2.4698602456103464
],
[
2.5891927349785697,
2.3729217786834393,
6.504680531545168
],
[
2.43359011502143,
2.4764553313165614,
1.620132068454833
],
[
0.1058546701398571,
4.864725407559118,
5.654952354389654
],
[
0.04458131,
2.4525062400000004,
4.038992075
],
[
2.521947265,
-0.02985341,
4.122730595
],
[
2.466810115,
-0.027817685,
0.023414225
],
[
-0.01055584,
2.454541965,
-0.060324295
],
[
3.6563365692387824,
3.4348911517115894,
5.353690180566753
],
[
0.8509507063462562,
4.05164225145109,
3.9624795799834773
],
[
3.980231231258204,
0.9997913823733248,
6.88039704449199
],
[
1.6191505434003415,
1.5955055920933807,
0.03288812972963871
],
[
1.3664462807612172,
1.4144859582884104,
2.771122419433248
],
[
4.171832143653743,
0.7977348585489108,
4.162333020016523
],
[
1.0425516187417954,
3.8495857276266756,
1.2444155555080112
],
[
3.4036323065996585,
3.2538715179066195,
8.091924470270362
],
[
1.1800902266891942,
3.7316658551457818,
6.733347619135049
],
[
3.4580686541885273,
3.645424725547203,
2.632220967019606
],
[
1.5647141958114723,
1.2039523844527968,
5.492591632980394
],
[
3.8426926233108056,
1.1177112548542187,
1.3914649808649517
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.39624698,
-0.3816218,
0.31270168
],
[
-0.38162163,
1.14866447,
0.41196507
],
[
0.31270165,
0.41196479,
0.14267184
]
] | -138.308453 | -155.576453 |
[
[
0.00521404,
-0.00188862,
0.01137981
],
[
-0.00699765,
0.0079809,
-0.00588841
],
[
0.00699765,
-0.0079809,
0.00588841
],
[
-0.00521404,
0.00188862,
-0.01137981
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00003584,
0.01108697,
0.00683482
],
[
0.00857372,
-0.00599174,
0.00954311
],
[
-0.0207111,
0.00700888,
0.00461334
],
[
0.00616837,
0.01928219,
-0.00723103
],
[
-0.00003584,
-0.01108697,
-0.00683482
],
[
-0.00857372,
0.00599174,
-0.00954311
],
[
0.0207111,
-0.00700888,
-0.00461334
],
[
-0.00616837,
-0.01928219,
0.00723103
],
[
0.00964697,
0.00272147,
0.00271145
],
[
0.00335917,
-0.00305184,
-0.00092758
],
[
-0.00335917,
0.00305184,
0.00092758
],
[
-0.00964697,
-0.00272147,
-0.00271145
]
] |
pbe
| true | 2 |
agm005266162-pbe-103
| 103 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93361997,
-0.05563605,
0.0468297
],
[
-0.02111234,
4.90908696,
-0.12064885
],
[
0.11027634,
-0.00407184,
8.19863453
]
] |
agm005266162
|
[
[
4.916928759484375,
-0.015346314707708997,
2.4698622730586504
],
[
2.5891951765341426,
2.3729212172071876,
6.504681120583976
],
[
2.433588793465857,
2.4764578527928123,
1.6201342594160233
],
[
0.1058552105156242,
4.864725384707708,
5.654953106941351
],
[
0.044582,
2.45250756,
4.03899284
],
[
2.521948155,
-0.029853945,
4.122732115
],
[
2.466809985,
-0.027818025,
0.02341485
],
[
-0.01055617,
2.45454348,
-0.060324425
],
[
3.6563399753247903,
3.4348908457973923,
5.353691990982425
],
[
0.8509525453089377,
4.051644045702101,
3.962479495647499
],
[
3.9802331196902285,
0.9997889008666021,
6.88040117486393
],
[
1.619149728922615,
1.5955068578076894,
0.0328898450758738
],
[
1.3664439946752092,
1.4144882242026073,
2.771123389017575
],
[
4.171831424691061,
0.7977350242978988,
4.1623358843525
],
[
1.0425508503097713,
3.849590169133398,
1.244414205136069
],
[
3.4036342410773845,
3.2538722121923103,
8.091925534924126
],
[
1.1800920989938162,
3.731664934828102,
6.73334827916345
],
[
3.458066988205798,
3.645427890530796,
2.6322203748139175
],
[
1.5647169817942017,
1.2039511794692044,
5.492595005186082
],
[
3.842691871006183,
1.1177141351718978,
1.3914671008365498
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.35588925,
-0.38434066,
0.31646187
],
[
-0.38434094,
1.19950365,
0.40933919
],
[
0.31646168,
0.40933927,
0.19050645
]
] | -138.308453 | -155.576453 |
[
[
0.00522699,
-0.00176177,
0.01125183
],
[
-0.00699961,
0.00794236,
-0.00587622
],
[
0.00699961,
-0.00794236,
0.00587622
],
[
-0.00522699,
0.00176177,
-0.01125183
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00112059,
0.0106269,
0.00714404
],
[
0.00908051,
-0.00642903,
0.00960607
],
[
-0.02079463,
0.0061571,
0.00485507
],
[
0.00601893,
0.0192432,
-0.00691494
],
[
-0.00112059,
-0.0106269,
-0.00714404
],
[
-0.00908051,
0.00642903,
-0.00960607
],
[
0.02079463,
-0.0061571,
-0.00485507
],
[
-0.00601893,
-0.0192432,
0.00691494
],
[
0.00937208,
0.00192303,
0.00217912
],
[
0.00244976,
-0.0026779,
-0.00162742
],
[
-0.00244976,
0.0026779,
0.00162742
],
[
-0.00937208,
-0.00192303,
-0.00217912
]
] |
pbe
| true | 2 |
agm005266162-pbe-104
| 104 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9330699,
-0.05611094,
0.04692952
],
[
-0.02158136,
4.91012237,
-0.11979722
],
[
0.1104471,
-0.0026625,
8.19854106
]
] |
agm005266162
|
[
[
4.916649445006309,
-0.0165747240894574,
2.470527772347271
],
[
2.5878910869696927,
2.3753319711043495,
6.505251797884819
],
[
2.434044553030307,
2.47601695889565,
1.6204215621151807
],
[
0.1052861949936896,
4.8679236540894575,
5.655145587652728
],
[
0.04443287,
2.453729935,
4.03937192
],
[
2.5217585,
-0.029386719999999998,
4.1227352900000005
],
[
2.46653495,
-0.02805547,
0.02346476
],
[
-0.01079068,
2.455061185,
-0.05989861
],
[
3.654725839946032,
3.4375109133827166,
5.354785770667316
],
[
0.8505623788411296,
4.052869384469576,
3.9641229934726945
],
[
3.9783646262436556,
1.0020843358974396,
6.880225988165458
],
[
1.6194015431829236,
1.5966832630980377,
0.03223426460440121
],
[
1.3672098000539679,
1.413838016617283,
2.770887589332684
],
[
4.1713732611588705,
0.798479545530424,
4.1615503665273055
],
[
1.0435710137563439,
3.8492645941025603,
1.2454473718345427
],
[
3.402534096817076,
3.254665666901962,
8.093439095395599
],
[
1.1800444339114886,
3.7347185056948065,
6.734454316536999
],
[
3.458188606939309,
3.6455859690943138,
2.6335071512931463
],
[
1.5637470330606906,
1.205762960905686,
5.492166208706854
],
[
3.841891206088511,
1.1166304243051939,
1.3912190434630007
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.20974918,
0.24607832,
0.09350563
],
[
0.24607845,
0.2861842,
0.14452281
],
[
0.09350559,
0.14452324,
0.02275732
]
] | -138.30865 | -155.57665 |
[
[
0.01236594,
0.00255022,
-0.00229511
],
[
-0.0059579,
0.00062151,
-0.00314194
],
[
0.0059579,
-0.00062151,
0.00314194
],
[
-0.01236594,
-0.00255022,
0.00229511
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00550572,
0.0108186,
0.00444204
],
[
0.0085278,
0.00001473,
0.00620138
],
[
-0.00433122,
-0.00710299,
-0.00425155
],
[
-0.00443104,
-0.00734237,
-0.00714236
],
[
-0.00550572,
-0.0108186,
-0.00444204
],
[
-0.0085278,
-0.00001473,
-0.00620138
],
[
0.00433122,
0.00710299,
0.00425155
],
[
0.00443104,
0.00734237,
0.00714236
],
[
0.00045167,
0.00480505,
-0.00303948
],
[
0.00172556,
-0.0092747,
-0.00083002
],
[
-0.00172556,
0.0092747,
0.00083002
],
[
-0.00045167,
-0.00480505,
0.00303948
]
] |
pbe
| true | 2 |
agm005266162-pbe-105
| 105 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93293005,
-0.05623167,
0.0469549
],
[
-0.02170061,
4.91038561,
-0.1195807
],
[
0.11049051,
-0.00230419,
8.1985173
]
] |
agm005266162
|
[
[
4.91657842852184,
-0.016887047480558196,
2.470696943322374
],
[
2.58755951190589,
2.375944940564992,
6.505396888390767
],
[
2.4341604380941106,
2.475904809435008,
1.6204946116092331
],
[
0.1051415214781604,
4.868736797480558,
5.655194556677626
],
[
0.04439495,
2.4540407099999997,
4.0394683
],
[
2.52171028,
-0.029267929999999998,
4.1227361
],
[
2.466465025,
-0.028115835,
0.02347745
],
[
-0.010850305,
2.455192805,
-0.05979035
],
[
3.654315478359824,
3.4381770463634833,
5.355063912448642
],
[
0.8504632075715886,
4.053180879921277,
3.9645408633844097
],
[
3.97788958240211,
1.0026679531914258,
6.880181428578202
],
[
1.6194655736794996,
1.5969824017400425,
0.032067660509491
],
[
1.367404471640176,
1.4136727036365162,
2.7708275875513593
],
[
4.171256742428413,
0.7986688700787227,
4.161350636615591
],
[
1.0438303675978906,
3.8491817968085735,
1.2457100714217992
],
[
3.4022543763205007,
3.254867348259957,
8.09382383949051
],
[
1.180032330448046,
3.7354948468866196,
6.734735522878053
],
[
3.458219524977082,
3.645626169898396,
2.6338342947746667
],
[
1.5635004250229187,
1.2062235801016037,
5.4920572052253345
],
[
3.841687619551954,
1.11635490311338,
1.3911559771219473
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.15515399,
0.41054207,
0.0314024
],
[
0.41054183,
0.05697804,
0.07243609
],
[
0.03140238,
0.07243604,
-0.00491655
]
] | -138.308659 | -155.576659 |
[
[
0.01421629,
0.00363721,
-0.00574672
],
[
-0.0056288,
-0.00125092,
-0.00252092
],
[
0.0056288,
0.00125092,
0.00252092
],
[
-0.01421629,
-0.00363721,
0.00574672
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00660475,
0.01097601,
0.00373197
],
[
0.00883316,
0.00161582,
0.00532333
],
[
-0.00019132,
-0.01061748,
-0.00649478
],
[
-0.00716687,
-0.01428365,
-0.00710928
],
[
-0.00660475,
-0.01097601,
-0.00373197
],
[
-0.00883316,
-0.00161582,
-0.00532333
],
[
0.00019132,
0.01061748,
0.00649478
],
[
0.00716687,
0.01428365,
0.00710928
],
[
-0.00221697,
0.00572416,
-0.00459247
],
[
0.00144675,
-0.01079696,
-0.00058878
],
[
-0.00144675,
0.01079696,
0.00058878
],
[
0.00221697,
-0.00572416,
0.00459247
]
] |
pbe
| true | 2 |
agm005266162-pbe-106
| 106 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93230658,
-0.05568808,
0.0470711
],
[
-0.02115766,
4.91107195,
-0.11896034
],
[
0.110682,
-0.00125731,
8.19845021
]
] |
agm005266162
|
[
[
4.917062399921015,
-0.016463063235390197,
2.470755844668484
],
[
2.586775558790458,
2.3778851474479117,
6.5056432003285245
],
[
2.4350553612095416,
2.476241412552088,
1.620917769671477
],
[
0.1047685200789848,
4.87058962323539,
5.655805125331517
],
[
0.044762170000000004,
2.4549073200000002,
4.039744935000001
],
[
2.5214942899999997,
-0.028472695,
4.122760655
],
[
2.46615329,
-0.02784404,
0.02353555
],
[
-0.01057883,
2.455535975,
-0.05948017
],
[
3.654241134174943,
3.4411904625323,
5.3560541277297435
],
[
0.8514769846973781,
4.054320391257456,
3.9659274584211843
],
[
3.9768327547361224,
1.0041464982657367,
6.879729492741414
],
[
1.6193063567772972,
1.5970237834955632,
0.03130724499730851
],
[
1.3675897858250563,
1.4129360974677,
2.770506842270258
],
[
4.1703539353026216,
0.7998061687425441,
4.160633511578816
],
[
1.0449981652638773,
3.8499800617342634,
1.2468314772585862
],
[
3.402524563222703,
3.257102776504437,
8.09525372500269
],
[
1.1804872604116157,
3.7380529160171996,
6.735170024328456
],
[
3.458798110259486,
3.6457453631401657,
2.634662300621024
],
[
1.563032809740514,
1.208381196859834,
5.491898669378976
],
[
3.841343659588384,
1.116073643982801,
1.3913909456715448
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.18036308,
0.09965058,
-0.08504976
],
[
0.09965038,
-0.47344642,
0.07649444
],
[
-0.08504955,
0.07649452,
-0.0547683
]
] | -138.308776 | -155.576776 |
[
[
0.00286286,
0.0021997,
-0.0004722
],
[
0.00049222,
-0.0005962,
-0.00389713
],
[
-0.00049222,
0.0005962,
0.00389713
],
[
-0.00286286,
-0.0021997,
0.0004722
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00187835,
0.00165123,
0.00596202
],
[
-0.00228868,
-0.00605165,
0.0052871
],
[
0.00035517,
-0.00219367,
0.00090531
],
[
-0.00573893,
-0.00066988,
-0.00337179
],
[
-0.00187835,
-0.00165123,
-0.00596202
],
[
0.00228868,
0.00605165,
-0.0052871
],
[
-0.00035517,
0.00219367,
-0.00090531
],
[
0.00573893,
0.00066988,
0.00337179
],
[
-0.00363388,
0.00042384,
0.00135999
],
[
0.00807646,
-0.00793438,
0.00405901
],
[
-0.00807646,
0.00793438,
-0.00405901
],
[
0.00363388,
-0.00042384,
-0.00135999
]
] |
pbe
| true | 2 |
agm005266162-pbe-107
| 107 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93209131,
-0.05550039,
0.04711122
],
[
-0.02097019,
4.91130893,
-0.11874615
],
[
0.11074811,
-0.00089586,
8.19842705
]
] |
agm005266162
|
[
[
4.917229452093969,
-0.0163166728637857,
2.4707761919124116
],
[
2.5865049221303065,
2.3785550835473055,
6.505728260375788
],
[
2.435364307869693,
2.476357596452694,
1.6210638596242117
],
[
0.1046397779060303,
4.871229352863786,
5.656015928087587
],
[
0.04488896,
2.455206535,
4.03984045
],
[
2.52141971,
-0.028198124999999997,
4.1227691349999995
],
[
2.466045655,
-0.027750195,
0.02355561
],
[
-0.010485095,
2.455654465,
-0.059373075
],
[
3.654215464901473,
3.4422309277960434,
5.356396034027796
],
[
0.8518269883428765,
4.054713856806589,
3.9664062142182765
],
[
3.9764678985739743,
1.0046569475896696,
6.879573397407901
],
[
1.6192513830733017,
1.5970380410653569,
0.031044709373350104
],
[
1.3676537650985265,
1.4126817522039565,
2.7703960859722034
],
[
4.170042241657124,
0.8001988231934112,
4.160385905781722
],
[
1.0454013314260249,
3.85025573241033,
1.247218722592098
],
[
3.4026178469266983,
3.2578746389346436,
8.095747410626648
],
[
1.1806443821852548,
3.738936164048609,
6.735320088230351
],
[
3.458997876409704,
3.645786561099042,
2.6349482195560454
],
[
1.5628713535902958,
1.2091261189009577,
5.491843900443954
],
[
3.841224847814745,
1.1159765159513901,
1.3914720317696494
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.31380285,
-0.01246147,
-0.13046335
],
[
-0.01246138,
-0.66978008,
0.06344059
],
[
-0.13046338,
0.06344067,
-0.05943991
]
] | -138.308784 | -155.576784 |
[
[
-0.00120405,
0.0022094,
0.00127852
],
[
0.00244938,
-0.00031049,
-0.00433637
],
[
-0.00244938,
0.00031049,
0.00433637
],
[
0.00120405,
-0.0022094,
-0.00127852
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00016676,
-0.0021841,
0.00664074
],
[
-0.00626754,
-0.00898949,
0.00418123
],
[
0.00074474,
0.00086805,
0.00345527
],
[
-0.00512302,
0.00416263,
-0.00170786
],
[
-0.00016676,
0.0021841,
-0.00664074
],
[
0.00626754,
0.00898949,
-0.00418123
],
[
-0.00074474,
-0.00086805,
-0.00345527
],
[
0.00512302,
-0.00416263,
0.00170786
],
[
-0.00398695,
-0.00141727,
0.00359157
],
[
0.01021109,
-0.00646195,
0.00583828
],
[
-0.01021109,
0.00646195,
-0.00583828
],
[
0.00398695,
0.00141727,
-0.00359157
]
] |
pbe
| true | 2 |
agm005266162-pbe-108
| 108 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9323603,
-0.05516887,
0.04690621
],
[
-0.02065232,
4.91032936,
-0.11821993
],
[
0.11042563,
-0.00001767,
8.19817053
]
] |
agm005266162
|
[
[
4.917971844243153,
-0.015852876725493296,
2.470563769608579
],
[
2.58615440322201,
2.3792308988402704,
6.505338393825608
],
[
2.43597920677799,
2.4759119211597302,
1.6215184161743934
],
[
0.1041617657568466,
4.870995696725494,
5.656293040391422
],
[
0.044886655,
2.455155845,
4.0399753
],
[
2.521392965,
-0.02759327,
4.12253837
],
[
2.46618015,
-0.027584435,
0.023453105
],
[
-0.01032616,
2.45516468,
-0.059109965
],
[
3.6543537778220405,
3.4431085124453142,
5.357228417850897
],
[
0.8519010662520559,
4.053749609707815,
3.9675253023430277
],
[
3.9760016807308487,
1.005521051284942,
6.879159374791304
],
[
1.6190051529605651,
1.596885971812106,
0.030402701624054708
],
[
1.3677798321779597,
1.4120343075546857,
2.769628392149103
],
[
4.170232543747944,
0.8013932102921851,
4.159331507656974
],
[
1.0461319292691518,
3.849621768715059,
1.2476974352086962
],
[
3.4031284570394353,
3.258256848187895,
8.096454108375946
],
[
1.1804171495686573,
3.7395469172735694,
6.735704901769542
],
[
3.4603629294367746,
3.644424638241558,
2.635708874808199
],
[
1.5617706805632248,
1.2107181817584425,
5.491147935191803
],
[
3.8417164604313427,
1.115595902726431,
1.391151908230459
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.20755575,
-0.01817915,
-0.14710505
],
[
-0.01817943,
0.06376835,
-0.00756378
],
[
-0.14710505,
-0.0075638,
0.11303561
]
] | -138.308835 | -155.576835 |
[
[
-0.00504904,
0.00041226,
-0.00180214
],
[
0.00182246,
0.0000931,
0.00262459
],
[
-0.00182246,
-0.0000931,
-0.00262459
],
[
0.00504904,
-0.00041226,
0.00180214
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00385433,
-0.00281779,
0.0011584
],
[
0.00799293,
0.01112009,
0.00103405
],
[
-0.00093085,
0.00201104,
0.00042112
],
[
0.00689432,
0.0023268,
0.00045119
],
[
0.00385433,
0.00281779,
-0.0011584
],
[
-0.00799293,
-0.01112009,
-0.00103405
],
[
0.00093085,
-0.00201104,
-0.00042112
],
[
-0.00689432,
-0.0023268,
-0.00045119
],
[
-0.00043674,
-0.00129873,
0.00342213
],
[
0.00631933,
-0.00221628,
0.00984498
],
[
-0.00631933,
0.00221628,
-0.00984498
],
[
0.00043674,
0.00129873,
-0.00342213
]
] |
pbe
| true | 2 |
agm005266162-pbe-109
| 109 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98421536,
-0.00315925,
-0.00025424
],
[
0.03130253,
5.00548273,
-0.01257872
],
[
0.04719803,
0.16588192,
7.89215854
]
] |
agm005266162
|
[
[
4.906402516962796,
0.08388680507927139,
2.045700406397741
],
[
2.486066794072839,
2.5718961275536976,
6.004510697465453
],
[
2.576649125927161,
2.596309272446302,
1.8748148825345463
],
[
0.1563134030372035,
5.084318594920728,
5.833625173602259
],
[
0.03925028,
2.585682325,
3.93978991
],
[
2.515706695,
0.08136133499999999,
3.9459521499999997
],
[
2.49210768,
-0.001579625,
-0.00012712
],
[
0.015651265,
2.502741365,
-0.00628936
],
[
3.381371213070723,
3.4138578656322434,
4.653539559023026
],
[
0.822112479937287,
4.245153250144455,
3.3990259768291033
],
[
4.236205738735396,
0.987910661720885,
7.130877835909882
],
[
1.7276276009817864,
1.682127492912913,
0.5734183391420021
],
[
1.6813447069292773,
1.7543475343677566,
3.225786020976972
],
[
4.2406034400627135,
0.9230521498555447,
4.480299603170897
],
[
0.8265101812646036,
4.180294738279114,
0.7484477440901174
],
[
3.3350883190182143,
3.486077907087087,
7.305907240857997
],
[
0.8187816736295488,
3.366950120708966,
6.009226913263514
],
[
3.246539601179953,
4.3394249307087,
2.0175408018880296
],
[
1.8161763188200466,
0.8287804692913006,
5.86178477811197
],
[
4.2439342463704515,
1.8012552792910341,
1.8700986667364863
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.46567091,
1.80875002,
0.13506008
],
[
1.80875004,
0.72103729,
-0.83955524
],
[
0.13505989,
-0.83955522,
3.13187958
]
] | -137.582375 | -154.850375 |
[
[
0.00616445,
-0.02047081,
0.05845135
],
[
-0.04248799,
-0.05948083,
-0.07013798
],
[
0.04248799,
0.05948083,
0.07013798
],
[
-0.00616445,
0.02047081,
-0.05845135
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.05653709,
-0.03191982,
0.06230565
],
[
0.00537614,
0.01397766,
0.00789931
],
[
-0.03569836,
0.06848527,
0.00297686
],
[
-0.01521706,
-0.03776629,
-0.07025823
],
[
0.05653709,
0.03191982,
-0.06230565
],
[
-0.00537614,
-0.01397766,
-0.00789931
],
[
0.03569836,
-0.06848527,
-0.00297686
],
[
0.01521706,
0.03776629,
0.07025823
],
[
-0.00737809,
-0.10285186,
0.03967698
],
[
-0.08164478,
-0.07832683,
-0.05261441
],
[
0.08164478,
0.07832683,
0.05261441
],
[
0.00737809,
0.10285186,
-0.03967698
]
] |
pbe
| true | 2 |
agm005266162-pbe-11
| 11 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9323619,
-0.0551669,
0.04690498
],
[
-0.02065043,
4.91032352,
-0.1182168
],
[
0.11042371,
-0.00001244,
8.198169
]
] |
agm005266162
|
[
[
4.917976286456591,
-0.015850100957202393,
2.47056249911374
],
[
2.5861523092837095,
2.3792349533617014,
6.505336051887685
],
[
2.4359828707162903,
2.4759092266382994,
1.6215211281123145
],
[
0.1041588935434084,
4.870994280957203,
5.65629468088626
],
[
0.04488664,
2.4551555400000002,
4.0399761
],
[
2.521392805,
-0.02758967,
4.12253699
],
[
2.46618095,
-0.02758345,
0.02345249
],
[
-0.010325215,
2.45516176,
-0.0591084
],
[
3.6543546201830286,
3.4431137285901268,
5.357233375520846
],
[
0.8519015330637183,
4.053743866858099,
3.9675319382325505
],
[
3.9759989118993433,
1.0055262109366663,
6.8791568531051865
],
[
1.6190037127776415,
1.5968850571328352,
0.0303988577938434
],
[
1.3677805598169712,
1.4120304514098734,
2.769623804479154
],
[
4.170233646936281,
0.8014003131419016,
4.1593252417674496
],
[
1.046136268100656,
3.8496179690633348,
1.247700326894813
],
[
3.4031314672223583,
3.2582591228671656,
8.096458322206157
],
[
1.1804157834408167,
3.7395505516274725,
6.735707127445277
],
[
3.460371020966424,
3.644416553428843,
2.6357133617119155
],
[
1.5617641590335758,
1.2107276265711575,
5.491143818288085
],
[
3.8417193965591836,
1.1155936283725278,
1.3911500525547225
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.23313814,
-0.01801271,
-0.15148243
],
[
-0.0180126,
0.08914283,
-0.00430811
],
[
-0.1514829,
-0.00430816,
0.14039788
]
] | -138.308835 | -155.576835 |
[
[
-0.00503163,
0.00043224,
-0.00185972
],
[
0.00181078,
0.00008577,
0.0026857
],
[
-0.00181078,
-0.00008577,
-0.0026857
],
[
0.00503163,
-0.00043224,
0.00185972
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0039657,
-0.00202026,
0.00183746
],
[
0.00800184,
0.0105238,
0.00172127
],
[
-0.00148289,
0.00210815,
0.00028187
],
[
0.00659154,
0.00232044,
-0.00029299
],
[
0.0039657,
0.00202026,
-0.00183746
],
[
-0.00800184,
-0.0105238,
-0.00172127
],
[
0.00148289,
-0.00210815,
-0.00028187
],
[
-0.00659154,
-0.00232044,
0.00029299
],
[
-0.00073403,
-0.00082933,
0.00368182
],
[
0.00727638,
-0.00338284,
0.01033929
],
[
-0.00727638,
0.00338284,
-0.01033929
],
[
0.00073403,
0.00082933,
-0.00368182
]
] |
pbe
| true | 2 |
agm005266162-pbe-110
| 110 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93303417,
-0.05498211,
0.04644891
],
[
-0.02046694,
4.90984646,
-0.11787448
],
[
0.10968423,
0.00056761,
8.19848049
]
] |
agm005266162
|
[
[
4.9184633701307945,
-0.015548555513747593,
2.47011942923265
],
[
2.585857360905867,
2.3797584322171623,
6.50547591236429
],
[
2.4363940990941333,
2.475673527782838,
1.6215790076357106
],
[
0.10378808986920521,
4.8709805155137476,
5.65693549076735
],
[
0.044608644999999995,
2.455207035,
4.040303005
],
[
2.5213592,
-0.02720725,
4.1224647
],
[
2.466517085,
-0.027491055,
0.023224455
],
[
-0.01023347,
2.45492323,
-0.05893724
],
[
3.6541651959047896,
3.443663273388718,
5.358004082750914
],
[
0.8523011921996361,
4.0539573870183405,
3.9685863383197217
],
[
3.9755229432358123,
1.0062533783418053,
6.879049176618832
],
[
1.6194393586476683,
1.596990531555514,
0.029836619074190395
],
[
1.3680862640952105,
1.411768686611282,
2.7690508372490856
],
[
4.169950267800364,
0.8014745729816593,
4.158468581680277
],
[
1.0467285167641873,
3.8491785816581943,
1.248005743381168
],
[
3.4028121013523314,
3.2584414284444856,
8.097218300925809
],
[
1.1798629738857696,
3.740029047762818,
6.736544180350765
],
[
3.461946846905215,
3.6433660644581427,
2.6368712636974903
],
[
1.5603046130947844,
1.2120658955418568,
5.490183656302509
],
[
3.8423884861142303,
1.1154029122371818,
1.3905107396492347
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.33772827,
-0.01340101,
-0.01996608
],
[
-0.01340089,
0.08408376,
-0.01783746
],
[
-0.01996609,
-0.01783737,
-0.01514945
]
] | -138.308877 | -155.576877 |
[
[
-0.0012806,
-0.00251687,
-0.00027959
],
[
-0.00227132,
-0.00246869,
0.00202452
],
[
0.00227132,
0.00246869,
-0.00202452
],
[
0.0012806,
0.00251687,
0.00027959
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00157595,
-0.00204282,
-0.00106387
],
[
-0.0004938,
-0.00064046,
0.00130556
],
[
0.00069924,
-0.00014031,
-0.00348558
],
[
0.00351476,
-0.00000115,
-0.00099445
],
[
0.00157595,
0.00204282,
0.00106387
],
[
0.0004938,
0.00064046,
-0.00130556
],
[
-0.00069924,
0.00014031,
0.00348558
],
[
-0.00351476,
0.00000115,
0.00099445
],
[
0.00072991,
0.00063785,
0.00191831
],
[
-0.00129273,
-0.00565506,
0.00117971
],
[
0.00129273,
0.00565506,
-0.00117971
],
[
-0.00072991,
-0.00063785,
-0.00191831
]
] |
pbe
| true | 2 |
agm005266162-pbe-111
| 111 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93310491,
-0.05496266,
0.04640091
],
[
-0.02044763,
4.90979626,
-0.11783845
],
[
0.10960642,
0.00062865,
8.19851327
]
] |
agm005266162
|
[
[
4.9185146165079825,
-0.0155168334172487,
2.4700727638751445
],
[
2.5858263349863884,
2.3798135225498505,
6.50549066303602
],
[
2.436437365013611,
2.4756487274501495,
1.6215850669639797
],
[
0.10374908349201739,
4.870979083417249,
5.657002966124855
],
[
0.044579394999999994,
2.4552124550000003,
4.040337409999999
],
[
2.521355665,
-0.027167005,
4.122457089999999
],
[
2.466552455,
-0.02748133,
0.023200455
],
[
-0.010223815,
2.45489813,
-0.058919225
],
[
3.6541452412153546,
3.4437210829593408,
5.358085200082646
],
[
0.8523432303124282,
4.053979831251444,
3.9686972405944045
],
[
3.975472860695851,
1.0063298866877333,
6.879037807809963
],
[
1.6194852035124894,
1.5970016385104222,
0.029777516465972598
],
[
1.3681184587846456,
1.411741167040659,
2.7689905299173536
],
[
4.169920469687572,
0.8014824187485564,
4.158378489405595
],
[
1.0467908393041487,
3.8491323633122674,
1.2480379221900366
],
[
3.4027784964875107,
3.2584606114895776,
8.097298213534026
],
[
1.179804820734524,
3.7400794042741365,
6.736632281812129
],
[
3.462112673805516,
3.64325553110106,
2.6369931438149337
],
[
1.5601510261944842,
1.21220671889894,
5.490082586185066
],
[
3.8424588792654757,
1.1153828457258639,
1.3904434481878698
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.36455101,
-0.01674732,
0.00007971
],
[
-0.01674726,
0.13072892,
-0.02661092
],
[
0.00007963,
-0.02661079,
0.00708172
]
] | -138.308877 | -155.576877 |
[
[
-0.00095422,
-0.00273166,
-0.00012663
],
[
-0.00277993,
-0.00271221,
0.00192082
],
[
0.00277993,
0.00271221,
-0.00192082
],
[
0.00095422,
0.00273166,
0.00012663
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00130302,
-0.00194703,
-0.00158929
],
[
-0.00147572,
-0.00181724,
0.00130699
],
[
0.00104936,
-0.00020385,
-0.00366489
],
[
0.00308203,
0.00000236,
-0.00099985
],
[
0.00130302,
0.00194703,
0.00158929
],
[
0.00147572,
0.00181724,
-0.00130699
],
[
-0.00104936,
0.00020385,
0.00366489
],
[
-0.00308203,
-0.00000236,
0.00099985
],
[
0.00071775,
0.00053532,
0.00185233
],
[
-0.00181852,
-0.00624663,
0.00069077
],
[
0.00181852,
0.00624663,
-0.00069077
],
[
-0.00071775,
-0.00053532,
-0.00185233
]
] |
pbe
| true | 2 |
agm005266162-pbe-112
| 112 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93255247,
-0.05493837,
0.04624363
],
[
-0.02041668,
4.90991289,
-0.11777719
],
[
0.10933267,
0.00073371,
8.19864674
]
] |
agm005266162
|
[
[
4.917832734260188,
-0.0156706165665423,
2.4699181904458594
],
[
2.585098658862257,
2.3798451407103016,
6.50566724271052
],
[
2.436369801137743,
2.4758630892896987,
1.621445937289479
],
[
0.1036357257398113,
4.871378846566543,
5.6571949895541405
],
[
0.044457995,
2.4553233000000003,
4.040434775
],
[
2.52094257,
-0.02710233,
4.122445184999999
],
[
2.466276235,
-0.027469185,
0.023121815
],
[
-0.01020834,
2.454956445,
-0.058888595
],
[
3.6533802964519717,
3.4438820356004185,
5.358217131488788
],
[
0.8522123339422406,
4.054104948623961,
3.969120420102936
],
[
3.9747411333913227,
1.0065160782812932,
6.878751659640613
],
[
1.6195840090603348,
1.5971174737637053,
0.029493416578351885
],
[
1.3680881635480286,
1.4118261943995811,
2.7688960485112117
],
[
4.169256126057759,
0.8016032813760386,
4.157992759897062
],
[
1.0467273266086772,
3.8491921517187073,
1.2483615203593859
],
[
3.4018844509396646,
3.2585907562362952,
8.097619763421648
],
[
1.1794484570942076,
3.7404099231908017,
6.73703073729039
],
[
3.461952701467067,
3.6426025884137263,
2.637409377565113
],
[
1.5595157585329331,
1.213105641586274,
5.489703802434887
],
[
3.8420200029057927,
1.1152983068091984,
1.3900824427096083
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.04273616,
0.00027911,
0.04403267
],
[
0.00027921,
0.11777218,
0.02477836
],
[
0.04403274,
0.02477836,
0.05513336
]
] | -138.308888 | -155.576888 |
[
[
-0.00016317,
-0.00037283,
0.00169545
],
[
-0.0000974,
0.00079687,
-0.00042039
],
[
0.0000974,
-0.00079687,
0.00042039
],
[
0.00016317,
0.00037283,
-0.00169545
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00008037,
0.0001023,
-0.00055141
],
[
-0.00309638,
-0.00131182,
0.00118109
],
[
0.00060167,
0.00029198,
-0.00151654
],
[
-0.0028662,
-0.00004743,
-0.0016667
],
[
-0.00008037,
-0.0001023,
0.00055141
],
[
0.00309638,
0.00131182,
-0.00118109
],
[
-0.00060167,
-0.00029198,
0.00151654
],
[
0.0028662,
0.00004743,
0.0016667
],
[
-0.00040884,
0.00369693,
0.00056325
],
[
-0.00062045,
0.00060277,
-0.00158277
],
[
0.00062045,
-0.00060277,
0.00158277
],
[
0.00040884,
-0.00369693,
-0.00056325
]
] |
pbe
| true | 2 |
agm005266162-pbe-113
| 113 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93255247,
-0.05493837,
0.04624363
],
[
-0.02041668,
4.90991289,
-0.11777719
],
[
0.10933267,
0.00073371,
8.19864674
]
] |
agm005266162
|
[
[
4.917832734260188,
-0.0156706165665423,
2.4699181904458594
],
[
2.585098658862257,
2.3798451407103016,
6.50566724271052
],
[
2.436369801137743,
2.4758630892896987,
1.621445937289479
],
[
0.1036357257398113,
4.871378846566543,
5.6571949895541405
],
[
0.044457995,
2.4553233000000003,
4.040434775
],
[
2.52094257,
-0.02710233,
4.122445184999999
],
[
2.466276235,
-0.027469185,
0.023121815
],
[
-0.01020834,
2.454956445,
-0.058888595
],
[
3.6533802964519717,
3.4438820356004185,
5.358217131488788
],
[
0.8522123339422406,
4.054104948623961,
3.969120420102936
],
[
3.9747411333913227,
1.0065160782812932,
6.878751659640613
],
[
1.6195840090603348,
1.5971174737637053,
0.029493416578351885
],
[
1.3680881635480286,
1.4118261943995811,
2.7688960485112117
],
[
4.169256126057759,
0.8016032813760386,
4.157992759897062
],
[
1.0467273266086772,
3.8491921517187073,
1.2483615203593859
],
[
3.4018844509396646,
3.2585907562362952,
8.097619763421648
],
[
1.1794484570942076,
3.7404099231908017,
6.73703073729039
],
[
3.461952701467067,
3.6426025884137263,
2.637409377565113
],
[
1.5595157585329331,
1.213105641586274,
5.489703802434887
],
[
3.8420200029057927,
1.1152983068091984,
1.3900824427096083
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-19.45382229,
-7.28645069,
11.83481605
],
[
-7.28645072,
-11.67431541,
-13.30844296
],
[
11.83481613,
-13.30844289,
-5.69227939
]
] | -137.66987 | -154.93787 |
[
[
0.01627139,
0.15362165,
0.12461299
],
[
0.12855529,
0.07216422,
-0.10273144
],
[
-0.12855529,
-0.07216422,
0.10273144
],
[
-0.01627139,
-0.15362165,
-0.12461299
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.18986683,
-0.18041076,
0.06879819
],
[
0.10114713,
0.3966359,
0.02179904
],
[
0.01663633,
0.01169785,
0.05340765
],
[
-0.01066517,
-0.01366872,
-0.05010711
],
[
-0.18986683,
0.18041076,
-0.06879819
],
[
-0.10114713,
-0.3966359,
-0.02179904
],
[
-0.01663633,
-0.01169785,
-0.05340765
],
[
0.01066517,
0.01366872,
0.05010711
],
[
0.02966864,
-0.05010087,
0.05556486
],
[
-0.05376641,
0.22612872,
0.26158626
],
[
0.05376641,
-0.22612872,
-0.26158626
],
[
-0.02966864,
0.05010087,
-0.05556486
]
] |
pbe
| true | 2 |
agm005266162-pbe-114
| 114 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.90415544,
-0.06567283,
0.06383124
],
[
-0.03140749,
4.8932937,
-0.13717927
],
[
0.13769616,
-0.03211884,
8.18508183
]
] |
agm005266162
|
[
[
4.898794489492884,
-0.028791089325015402,
2.48914869784061
],
[
2.5940377574463094,
2.343509061061577,
6.489337229601467
],
[
2.416406352553691,
2.451992968938423,
1.6223965703985335
],
[
0.11164962050711669,
4.824293119325016,
5.622585102159389
],
[
0.053144335,
2.43058743,
4.0239512799999995
],
[
2.5209258,
-0.048895835,
4.124456535
],
[
2.45207772,
-0.032836415,
0.03191562
],
[
-0.015703745,
2.44664685,
-0.068589635
],
[
3.652728178533765,
3.3938892026343583,
5.351705553200283
],
[
0.857281205529357,
4.041368173377223,
3.9502469457484106
],
[
3.974575824665123,
0.9675364345918503,
6.879677294177127
],
[
1.606274385853039,
1.5872537941097846,
0.026406886206058
],
[
1.357715931466235,
1.401612827365642,
2.760028246799717
],
[
4.153162904470643,
0.7541338566227769,
4.1614868542515895
],
[
1.035868285334877,
3.8279655954081497,
1.2320565058228725
],
[
3.404169724146961,
3.208248235890215,
8.085326913793942
],
[
1.1897130583720825,
3.6955695718626744,
6.717553141690813
],
[
3.4406616546353543,
3.622688509631343,
2.643224437137079
],
[
1.5697824553646462,
1.1728135203686574,
5.46850936286292
],
[
3.820731051627918,
1.0999324581373255,
1.394180658309186
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
15.74140694,
-3.6718731,
5.45013233
],
[
-3.67187311,
11.23597784,
-6.59170655
],
[
5.45013203,
-6.59170662,
9.67688439
]
] | -137.716168 | -154.984168 |
[
[
-0.02690025,
0.12341278,
-0.04267111
],
[
0.03284238,
-0.08552479,
0.00917209
],
[
-0.03284238,
0.08552479,
-0.00917209
],
[
0.02690025,
-0.12341278,
0.04267111
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.18460182,
-0.19774901,
0.01161135
],
[
-0.21740489,
-0.16824324,
-0.03529751
],
[
0.03502561,
-0.03814791,
-0.05995455
],
[
-0.04231428,
-0.06357071,
-0.05505314
],
[
-0.18460182,
0.19774901,
-0.01161135
],
[
0.21740489,
0.16824324,
0.03529751
],
[
-0.03502561,
0.03814791,
0.05995455
],
[
0.04231428,
0.06357071,
0.05505314
],
[
0.03693546,
-0.0290788,
-0.03796078
],
[
-0.16189912,
0.04195937,
0.15344507
],
[
0.16189912,
-0.04195937,
-0.15344507
],
[
-0.03693546,
0.0290788,
0.03796078
]
] |
pbe
| true | 2 |
agm005266162-pbe-115
| 115 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.90412484,
-0.0656844,
0.06385019
],
[
-0.03141934,
4.89327579,
-0.13720017
],
[
0.13772673,
-0.03215424,
8.18506721
]
] |
agm005266162
|
[
[
4.898773976269384,
-0.0288052280360763,
2.4891694364574324
],
[
2.5940473623472458,
2.343469900391152,
6.489319634339441
],
[
2.4163848676527535,
2.4519672496088476,
1.622397595660559
],
[
0.1116582537306164,
4.824242378036076,
5.622547793542567
],
[
0.053153695,
2.430560775,
4.02393352
],
[
2.5209257849999998,
-0.04891932,
4.1244587
],
[
2.45206242,
-0.0328422,
0.031925095
],
[
-0.01570967,
2.446637895,
-0.068600085
],
[
3.652727477275874,
3.393835316240796,
5.351698540341065
],
[
0.8572866471627997,
4.041354448687492,
3.950226605525461
],
[
3.9745756618821813,
0.9674944353640955,
6.879678288866594
],
[
1.6062600662746875,
1.5872431572595902,
0.02640356172232909
],
[
1.357704752724126,
1.4016018337592036,
2.7600186896589345
],
[
4.1531455828372,
0.7540827013125071,
4.161490624474538
],
[
1.0358565681178182,
3.8279427146359044,
1.232038941133406
],
[
3.4041721637253124,
3.208193992740409,
8.08531366827767
],
[
1.1897241131033165,
3.6955212321845976,
6.717532223983097
],
[
3.4406386723038644,
3.6226670705139585,
2.643230734682934
],
[
1.5697935576961357,
1.1727700794860407,
5.468486495317065
],
[
3.8207081168966837,
1.0999159178154023,
1.394185006016902
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
15.79444326,
-3.68067134,
5.46340463
],
[
-3.68067132,
11.29183612,
-6.6074522
],
[
5.46340491,
-6.60745224,
9.73146717
]
] | -137.716168 | -154.984168 |
[
[
-0.02691659,
0.12339847,
-0.04273356
],
[
0.03284264,
-0.08565933,
0.00928718
],
[
-0.03284264,
0.08565933,
-0.00928718
],
[
0.02691659,
-0.12339847,
0.04273356
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.18520828,
-0.19806024,
0.01160048
],
[
-0.2176623,
-0.16768398,
-0.0351682
],
[
0.03507479,
-0.03812058,
-0.05974432
],
[
-0.04243571,
-0.06364283,
-0.0549836
],
[
-0.18520828,
0.19806024,
-0.01160048
],
[
0.2176623,
0.16768398,
0.0351682
],
[
-0.03507479,
0.03812058,
0.05974432
],
[
0.04243571,
0.06364283,
0.0549836
],
[
0.03695674,
-0.0291708,
-0.0377262
],
[
-0.16222633,
0.04272714,
0.15431954
],
[
0.16222633,
-0.04272714,
-0.15431954
],
[
-0.03695674,
0.0291708,
0.0377262
]
] |
pbe
| true | 2 |
agm005266162-pbe-116
| 116 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.91260856,
-0.07691512,
0.08115644
],
[
-0.04279436,
4.90138089,
-0.15723243
],
[
0.16625756,
-0.06537794,
8.2020018
]
] |
agm005266162
|
[
[
4.914620941139901,
-0.03989785353946659,
2.512162320230291
],
[
2.6203336541925784,
2.312909003539647,
6.499703693545017
],
[
2.4157381058074217,
2.446178826460354,
1.6262221164549826
],
[
0.1214508188600984,
4.798985683539467,
5.613763489769708
],
[
0.0617316,
2.418001475,
4.022384685
],
[
2.53943306,
-0.07114653,
4.141579119999999
],
[
2.45630428,
-0.03845756,
0.04057822
],
[
-0.02139718,
2.450690445,
-0.078616215
],
[
3.6834549046267115,
3.3553058536518563,
5.363734719168815
],
[
0.8553755158499795,
4.031625935094272,
3.9436468479868787
],
[
4.004848821195591,
0.9309867635482415,
6.901691363707084
],
[
1.6031664557903544,
1.5826060943052964,
0.0217141046297369
],
[
1.3526168553732887,
1.4037819763481438,
2.7621910908311844
],
[
4.18069624415002,
0.7274618949057283,
4.182278962013122
],
[
1.0312229388044092,
3.828101066451759,
1.2242344462929167
],
[
3.4329053042096453,
3.1764817356947037,
8.104211705370261
],
[
1.209203172282607,
3.6688912793305115,
6.7197858057603055
],
[
3.438261739278976,
3.6176580314067968,
2.6597781279495605
],
[
1.597810020721024,
1.1414297985932034,
5.4661476820504395
],
[
3.8268685877173922,
1.090196550669489,
1.4061400042396939
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
5.59734679,
-1.68681195,
0.72653515
],
[
-1.68681215,
3.1308982,
-0.95496218
],
[
0.72653532,
-0.95496234,
2.46131085
]
] | -137.751004 | -155.019004 |
[
[
-0.07643506,
0.07012157,
-0.08627975
],
[
0.02208812,
-0.14289556,
0.05910468
],
[
-0.02208812,
0.14289556,
-0.05910468
],
[
0.07643506,
-0.07012157,
0.08627975
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.13893409,
-0.17319906,
0.03790858
],
[
-0.04884214,
-0.12602884,
-0.06248034
],
[
0.04034269,
-0.05910342,
-0.07770558
],
[
-0.05514828,
-0.0306996,
-0.06382968
],
[
-0.13893409,
0.17319906,
-0.03790858
],
[
0.04884214,
0.12602884,
0.06248034
],
[
-0.04034269,
0.05910342,
0.07770558
],
[
0.05514828,
0.0306996,
0.06382968
],
[
0.08103817,
-0.04449715,
-0.05754392
],
[
-0.18152829,
0.01303955,
0.01234471
],
[
0.18152829,
-0.01303955,
-0.01234471
],
[
-0.08103817,
0.04449715,
0.05754392
]
] |
pbe
| true | 2 |
agm005266162-pbe-117
| 117 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92010828,
-0.08684322,
0.09645537
],
[
-0.05285003,
4.90854591,
-0.17494119
],
[
0.19147917,
-0.09474812,
8.21697219
]
] |
agm005266162
|
[
[
4.92861474809587,
-0.04969409781603999,
2.5324569731175477
],
[
2.643575514070911,
2.285888470591912,
6.508900161941016
],
[
2.41516190592909,
2.4410660994080877,
1.629586208058984
],
[
0.13012267190412902,
4.7766486678160405,
5.606029396882453
],
[
0.06931457,
2.406898895,
4.0210155
],
[
2.555793725,
-0.09079567,
4.15671378
],
[
2.46005414,
-0.04342161,
0.048227685
],
[
-0.026425015,
2.454272955,
-0.087470595
],
[
3.7106661141977795,
3.3211981964784014,
5.374458959812405
],
[
0.8536696165660852,
4.023045262883243,
3.937801471874554
],
[
4.031611870115254,
0.8987128904064877,
6.921159256540268
],
[
1.6004241723360855,
1.578519057502226,
0.017567076755657704
],
[
1.3480713058022202,
1.405756373521598,
2.764027410187594
],
[
4.205067803433915,
0.7039093071167579,
4.200684898125446
],
[
1.0271255498847456,
3.828241679593512,
1.2173271134597325
],
[
3.4583132476639147,
3.148435512497774,
8.120919293244343
],
[
1.2264294854978126,
3.6453438965605036,
6.721792368213939
],
[
3.436172956377895,
3.6132110974570906,
2.6743789784257803
],
[
1.6225644636221048,
1.1137434725429094,
5.4641073915742195
],
[
3.8323079345021878,
1.081610673439497,
1.4166940017860605
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-2.63281991,
-0.32301656,
-3.72483636
],
[
-0.32301655,
-3.10184054,
4.35096679
],
[
-3.72483622,
4.35096653,
-3.20009592
]
] | -137.760698 | -155.028698 |
[
[
-0.11331671,
0.01947842,
-0.12246479
],
[
0.01210256,
-0.19144498,
0.09523793
],
[
-0.01210256,
0.19144498,
-0.09523793
],
[
0.11331671,
-0.01947842,
0.12246479
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.09315565,
-0.15279791,
0.07645743
],
[
0.09869978,
-0.09182498,
-0.09189428
],
[
0.04615922,
-0.07835199,
-0.08724045
],
[
-0.06572331,
-0.00382187,
-0.07092997
],
[
-0.09315565,
0.15279791,
-0.07645743
],
[
-0.09869978,
0.09182498,
0.09189428
],
[
-0.04615922,
0.07835199,
0.08724045
],
[
0.06572331,
0.00382187,
0.07092997
],
[
0.1212397,
-0.06067946,
-0.06703987
],
[
-0.19387834,
-0.02578633,
-0.12508042
],
[
0.19387834,
0.02578633,
0.12508042
],
[
-0.1212397,
0.06067946,
0.06703987
]
] |
pbe
| true | 2 |
agm005266162-pbe-118
| 118 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9204964,
-0.09382383,
0.09998677
],
[
-0.05987818,
4.9077915,
-0.17897603
],
[
0.19739362,
-0.10167941,
8.21750552
]
] |
agm005266162
|
[
[
4.923693637253743,
-0.0518427077713452,
2.529709717379084
],
[
2.648546962599921,
2.264191868282178,
6.513337686395885
],
[
2.409464877400079,
2.448096391717822,
1.6251785736041144
],
[
0.1343182027462566,
4.764130967771345,
5.608806542620916
],
[
0.06875772,
2.403056045,
4.019264745
],
[
2.55894501,
-0.09775162,
4.158746144999999
],
[
2.4602482,
-0.046911915,
0.049993385
],
[
-0.02993909,
2.45389575,
-0.089488015
],
[
3.7232190057994785,
3.2940530321709227,
5.380270862954531
],
[
0.8517703440440975,
4.013703769990879,
3.9293986428566976
],
[
4.0392275839532985,
0.8818874050886059,
6.917683104893387
],
[
1.5931979659587332,
1.573747503037745,
0.011101323713808085
],
[
1.334792834200522,
1.4182352278290775,
2.7582453970454694
],
[
4.2062414959559025,
0.6985844900091223,
4.209117617143301
],
[
1.018784256046701,
3.830400854911394,
1.2208331551066125
],
[
3.464813874041267,
3.138540756962255,
8.127414936286192
],
[
1.234436755796587,
3.6324284067686126,
6.715905370213262
],
[
3.416747196260932,
3.6085467522822596,
2.675000555174198
],
[
1.6412646437390686,
1.1037415077177408,
5.463515704825801
],
[
3.823575084203413,
1.0798598532313877,
1.4226108897867384
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.93878099,
0.10980783,
-2.17867949
],
[
0.10980785,
-0.90362026,
4.5960361
],
[
-2.17867947,
4.59603611,
-3.11752845
]
] | -137.783153 | -155.051153 |
[
[
-0.11626956,
0.03136246,
-0.00016678
],
[
0.08282552,
-0.08264916,
0.04783136
],
[
-0.08282552,
0.08264916,
-0.04783136
],
[
0.11626956,
-0.03136246,
0.00016678
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.07694951,
-0.06357374,
0.08607506
],
[
0.0705125,
0.08085558,
-0.05239041
],
[
0.03563384,
-0.06239546,
0.06684211
],
[
0.02137885,
-0.00190109,
-0.07183034
],
[
-0.07694951,
0.06357374,
-0.08607506
],
[
-0.0705125,
-0.08085558,
0.05239041
],
[
-0.03563384,
0.06239546,
-0.06684211
],
[
-0.02137885,
0.00190109,
0.07183034
],
[
0.11984127,
-0.0411537,
0.00738243
],
[
-0.03406521,
0.09033851,
-0.09672201
],
[
0.03406521,
-0.09033851,
0.09672201
],
[
-0.11984127,
0.0411537,
-0.00738243
]
] |
pbe
| true | 2 |
agm005266162-pbe-119
| 119 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98394416,
-0.00127504,
-0.00025055
],
[
0.03319281,
5.00490463,
-0.01063628
],
[
0.04726629,
0.16895885,
7.89853807
]
] |
agm005266162
|
[
[
4.905441066380405,
0.08413668030418381,
2.041058480125563
],
[
2.4859783315574235,
2.575201298421436,
6.0050305755356534
],
[
2.5784249284425758,
2.5973871415785648,
1.8826206644643464
],
[
0.15896219361959463,
5.0884517596958165,
5.846592759874437
],
[
0.04022955,
2.5869317400000003,
3.943950895
],
[
2.515605225,
0.083841905,
3.94914376
],
[
2.49197208,
-0.00063752,
-0.000125275
],
[
0.016596405,
2.502452315,
-0.00531814
],
[
3.3795690564533607,
3.4146193723756593,
4.6543076637327605
],
[
0.8235574048819705,
4.246371758462557,
3.3976124141142936
],
[
4.237465044806627,
0.9934603605747347,
7.143271286020969
],
[
1.727959265700765,
1.6817819725559093,
0.5800214646614571
],
[
1.6848342035466395,
1.757969067624341,
3.2333435762672402
],
[
4.240845855118029,
0.9262166815374442,
4.490038825885707
],
[
0.8269382151933723,
4.179128079425266,
0.7443799539790311
],
[
3.336443994299235,
3.490806467444091,
7.307629775338542
],
[
0.8183289105207603,
3.3675576409887977,
6.0129425191029116
],
[
3.2464407358069276,
4.339159940132686,
2.016120351252407
],
[
1.8179625241930728,
0.8334284998673143,
5.871530888747593
],
[
4.24607434947924,
1.805030799011203,
1.8747087208970878
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-1.15865557,
1.15996272,
-0.06637119
],
[
1.15996257,
0.34084167,
-1.10093652
],
[
-0.0663712,
-1.1009364,
1.96229117
]
] | -137.582882 | -154.850882 |
[
[
-0.00040592,
-0.01598485,
0.04275461
],
[
-0.02128925,
-0.0333182,
-0.0221954
],
[
0.02128925,
0.0333182,
0.0221954
],
[
0.00040592,
0.01598485,
-0.04275461
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.04730796,
-0.01429667,
0.04054223
],
[
0.00581887,
0.01860377,
0.00475954
],
[
-0.02808999,
0.04928809,
-0.01662402
],
[
0.00126717,
-0.02146627,
-0.04607243
],
[
0.04730796,
0.01429667,
-0.04054223
],
[
-0.00581887,
-0.01860377,
-0.00475954
],
[
0.02808999,
-0.04928809,
0.01662402
],
[
-0.00126717,
0.02146627,
0.04607243
],
[
-0.01193297,
-0.06417902,
0.02516048
],
[
-0.0557365,
-0.038306,
-0.02966426
],
[
0.0557365,
0.038306,
0.02966426
],
[
0.01193297,
0.06417902,
-0.02516048
]
] |
pbe
| true | 2 |
agm005266162-pbe-12
| 12 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92077777,
-0.09888441,
0.10254684
],
[
-0.06497322,
4.90724459,
-0.18190108
],
[
0.20168128,
-0.10670424,
8.21789216
]
] |
agm005266162
|
[
[
4.920118573228174,
-0.0533932298179922,
2.52771254771492
],
[
2.652161648311952,
2.2484598669474716,
6.516561192833169
],
[
2.4053241816880475,
2.453196073052528,
1.6219767271668308
],
[
0.1373672567718257,
4.755049169817992,
5.61082537228508
],
[
0.06835403,
2.400270175,
4.01799554
],
[
2.561229525,
-0.102794325,
4.1602195
],
[
2.460388885,
-0.049442205,
0.05127342
],
[
-0.03248661,
2.453622295,
-0.09095054
],
[
3.7323340607541855,
3.2743637675005832,
5.384496423083303
],
[
0.8503944131562772,
4.006933928733498,
3.923309086434765
],
[
4.044750411013499,
0.8696899560246961,
6.915166716487296
],
[
1.5879585406210295,
1.5702950502935358,
0.0064129861037780095
],
[
1.325151769245815,
1.427292172499417,
2.7540414969166966
],
[
4.207091416843723,
0.6947220112665019,
4.215228833565235
],
[
1.0127354189865008,
3.831965983975304,
1.2233712035127031
],
[
3.4695272893789704,
3.1313608897064644,
8.132124933896222
],
[
1.240243948710028,
3.623061469047023,
6.711642712030423
],
[
3.4026623416395845,
3.6051766196345953,
2.675443909232344
],
[
1.6548234883604156,
1.0964793203654049,
5.463094010767656
],
[
3.8172418812899718,
1.0785944709529778,
1.4268952079695765
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.51038839,
0.34654465,
-1.11188541
],
[
0.34654495,
1.02641533,
4.90103921
],
[
-1.11188571,
4.90103917,
-2.76264978
]
] | -137.78841 | -155.05641 |
[
[
-0.11594222,
0.04364221,
0.09146243
],
[
0.13681204,
0.00053732,
0.0098708
],
[
-0.13681204,
-0.00053732,
-0.0098708
],
[
0.11594222,
-0.04364221,
-0.09146243
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.06249268,
0.0034123,
0.10269827
],
[
0.05163718,
0.208229,
-0.02387473
],
[
0.02738518,
-0.05104692,
0.18121359
],
[
0.08376231,
-0.00261352,
-0.0722279
],
[
-0.06249268,
-0.0034123,
-0.10269827
],
[
-0.05163718,
-0.208229,
0.02387473
],
[
-0.02738518,
0.05104692,
-0.18121359
],
[
-0.08376231,
0.00261352,
0.0722279
],
[
0.11934614,
-0.02691336,
0.06446705
],
[
0.08398318,
0.17303334,
-0.07765735
],
[
-0.08398318,
-0.17303334,
0.07765735
],
[
-0.11934614,
0.02691336,
-0.06446705
]
] |
pbe
| true | 2 |
agm005266162-pbe-120
| 120 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92190215,
-0.10356881,
0.10315528
],
[
-0.06977533,
4.90808757,
-0.17661356
],
[
0.20317153,
-0.09832675,
8.21030387
]
] |
agm005266162
|
[
[
4.909798336649212,
-0.04783136882497409,
2.526306619341258
],
[
2.6618617254352923,
2.2437066695372003,
6.517153129369294
],
[
2.3934366245647083,
2.4624853404627998,
1.619692460630706
],
[
0.1455000133507883,
4.754023378824974,
5.610538970658742
],
[
0.0666981,
2.40488041,
4.016845155
],
[
2.56253684,
-0.10094778,
4.156729575
],
[
2.460951075,
-0.051784405,
0.05157764
],
[
-0.034887665,
2.454043785,
-0.08830678
],
[
3.7445451793658373,
3.264144167942912,
5.393653515380547
],
[
0.8509098694635511,
4.019291980501103,
3.9181915382095043
],
[
4.050371836111125,
0.8662100837994936,
6.915888777638442
],
[
1.587459693670203,
1.5672097555432365,
-0.0005542926368124028
],
[
1.3107531706341629,
1.4420478420570877,
2.743192074619454
],
[
4.2043884805364495,
0.6869000294988968,
4.218654051790496
],
[
1.004926513888875,
3.839981926200506,
1.220956812361559
],
[
3.467838656329797,
3.138982254456764,
8.137399882636812
],
[
1.251152678086394,
3.624227014661567,
6.709919524916898
],
[
3.3922727144896734,
3.6173034380764575,
2.6738655021438644
],
[
1.6630256355103272,
1.0888885719235424,
5.4629800878561365
],
[
3.804145671913606,
1.0819649953384336,
1.4269260650831028
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
3.30958632,
1.57917676,
0.91440848
],
[
1.57917647,
1.38072427,
0.81873248
],
[
0.91440845,
0.81873263,
0.12800769
]
] | -137.806347 | -155.074347 |
[
[
-0.0201882,
0.00290289,
-0.00275658
],
[
0.05093869,
0.00675299,
0.05592566
],
[
-0.05093869,
-0.00675299,
-0.05592566
],
[
0.0201882,
-0.00290289,
0.00275658
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0882269,
0.04575891,
0.02523665
],
[
-0.14178381,
-0.0224401,
-0.03124687
],
[
0.07546522,
-0.06512844,
0.12838593
],
[
0.01102733,
0.04893662,
-0.05137302
],
[
-0.0882269,
-0.04575891,
-0.02523665
],
[
0.14178381,
0.0224401,
0.03124687
],
[
-0.07546522,
0.06512844,
-0.12838593
],
[
-0.01102733,
-0.04893662,
0.05137302
],
[
0.05720766,
-0.01820048,
0.00718614
],
[
0.07048335,
0.08466778,
-0.03193562
],
[
-0.07048335,
-0.08466778,
0.03193562
],
[
-0.05720766,
0.01820048,
-0.00718614
]
] |
pbe
| true | 2 |
agm005266162-pbe-121
| 121 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92248302,
-0.10598885,
0.1034696
],
[
-0.07225618,
4.90852307,
-0.17388194
],
[
0.20394142,
-0.09399882,
8.20638364
]
] |
agm005266162
|
[
[
4.904464120457052,
-0.04495456743226579,
2.52558180437388
],
[
2.666876110250764,
2.241248995958985,
6.517455851093463
],
[
2.387292149749235,
2.467286404041014,
1.6185154489065372
],
[
0.1497041395429482,
4.753489967432266,
5.61038949562612
],
[
0.06584262,
2.407262125,
4.0162508500000005
],
[
2.5632122199999996,
-0.099993835,
4.15492662
],
[
2.46124151,
-0.052994425,
0.0517348
],
[
-0.03612809,
2.454261535,
-0.08694097
],
[
3.750858163059456,
3.258863176811701,
5.398378774767439
],
[
0.8511739410832985,
4.025674184084153,
3.915551694288369
],
[
4.053278242179694,
0.8644123071035194,
6.916258667422062
],
[
1.5872021316692362,
1.5656131202099643,
-0.004151982967367206
],
[
1.3033100969405438,
1.4496722231882995,
2.7375925252325612
],
[
4.202994318916701,
0.682861215915847,
4.220419605711632
],
[
1.0008900178203055,
3.8441230928964805,
1.2197126325779388
],
[
3.4669661283307636,
3.1429222797900365,
8.140123282967368
],
[
1.2567904357393516,
3.6248255951907087,
6.709028226517781
],
[
3.3869015930760433,
3.6235700048775215,
2.6730538850839896
],
[
1.667266666923956,
1.0849653951224782,
5.462917414916011
],
[
3.797377824260648,
1.0837098048092917,
1.4269430734822186
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
4.89351,
2.28916496,
1.94652819
],
[
2.28916497,
1.73501592,
-1.26436232
],
[
1.94652795,
-1.26436219,
1.75407344
]
] | -137.808737 | -155.076737 |
[
[
0.02941878,
-0.01532345,
-0.0508495
],
[
0.00626845,
0.01086741,
0.07891021
],
[
-0.00626845,
-0.01086741,
-0.07891021
],
[
-0.02941878,
0.01532345,
0.0508495
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.10278127,
0.06792843,
-0.0135588
],
[
-0.24264247,
-0.13927062,
-0.03687776
],
[
0.0994234,
-0.07101556,
0.10229896
],
[
-0.02626409,
0.0749858,
-0.03998627
],
[
-0.10278127,
-0.06792843,
0.0135588
],
[
0.24264247,
0.13927062,
0.03687776
],
[
-0.0994234,
0.07101556,
-0.10229896
],
[
0.02626409,
-0.0749858,
0.03998627
],
[
0.02493455,
-0.01375495,
-0.02226871
],
[
0.06255473,
0.03800919,
-0.00923742
],
[
-0.06255473,
-0.03800919,
0.00923742
],
[
-0.02493455,
0.01375495,
0.02226871
]
] |
pbe
| true | 2 |
agm005266162-pbe-122
| 122 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93245635,
-0.10564385,
0.10768306
],
[
-0.07215983,
4.91244518,
-0.17212694
],
[
0.21144626,
-0.09104256,
8.20589721
]
] |
agm005266162
|
[
[
4.9087658382347525,
-0.03839917120215179,
2.5266320301970957
],
[
2.686737946133958,
2.2387285886881183,
6.5279482904025175
],
[
2.3850048338660415,
2.4770301813118816,
1.6135050395974826
],
[
0.1629769417652482,
4.754157941202151,
5.614821299802904
],
[
0.06964321500000001,
2.41070131,
4.016885135
],
[
2.571951305,
-0.09834320499999999,
4.156790135
],
[
2.466228175,
-0.052821925,
0.05384153
],
[
-0.036079915,
2.45622259,
-0.08606347
],
[
3.7807072092480323,
3.25754883399355,
5.409715565163839
],
[
0.8446721169527677,
4.028654587213956,
3.910467426120704
],
[
4.077193035112274,
0.8580311564126856,
6.93021825135272
],
[
1.5894636479237005,
1.5700870177862047,
-0.011796917117097305
],
[
1.2910355707519674,
1.4582099360064493,
2.7317377648361614
],
[
4.227070663047232,
0.6871041827860437,
4.230985903879295
],
[
0.9945497448877255,
3.8577276135873144,
1.21123507864728
],
[
3.4822791320762994,
3.145671752213795,
8.153250247117096
],
[
1.2774949701807299,
3.6251773786116686,
6.709926287403699
],
[
3.393647201611092,
3.6397059462828882,
2.673747329329378
],
[
1.6780955783889082,
1.0760528237171116,
5.4677060006706215
],
[
3.7942478098192702,
1.0905813913883313,
1.4315270425963011
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-4.26415226,
-0.93685951,
1.00629152
],
[
-0.93685965,
-0.71007477,
-4.05161703
],
[
1.00629168,
-4.05161693,
-0.01159897
]
] | -137.816695 | -155.084695 |
[
[
0.06313606,
0.00340018,
-0.03840546
],
[
-0.042182,
0.02327153,
-0.0207534
],
[
0.042182,
-0.02327153,
0.0207534
],
[
-0.06313606,
-0.00340018,
0.03840546
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01714017,
0.00655752,
0.05279199
],
[
0.12573468,
0.02412966,
-0.05989853
],
[
0.03401267,
-0.01935274,
0.05709636
],
[
0.02784106,
0.00103035,
-0.00429488
],
[
0.01714017,
-0.00655752,
-0.05279199
],
[
-0.12573468,
-0.02412966,
0.05989853
],
[
-0.03401267,
0.01935274,
-0.05709636
],
[
-0.02784106,
-0.00103035,
0.00429488
],
[
-0.00322593,
0.00100325,
-0.04548525
],
[
-0.07196518,
-0.05916587,
-0.02082671
],
[
0.07196518,
0.05916587,
0.02082671
],
[
0.00322593,
-0.00100325,
0.04548525
]
] |
pbe
| true | 2 |
agm005266162-pbe-123
| 123 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93074244,
-0.10570314,
0.10695898
],
[
-0.07217639,
4.91177116,
-0.17242854
],
[
0.21015656,
-0.09155059,
8.20598081
]
] |
agm005266162
|
[
[
4.908026046440296,
-0.039525616803945104,
2.5264514212118705
],
[
2.683325425533225,
2.2391616184939767,
6.526145232604995
],
[
2.3853971844667754,
2.4753558115060232,
1.6143660173950043
],
[
0.16069656355970488,
4.754043046803945,
5.614059828788129
],
[
0.06899008499999999,
2.410110285,
4.016776135
],
[
2.5704495,
-0.09862686500000001,
4.156469895
],
[
2.46537122,
-0.05285157,
0.05347949
],
[
-0.036088195,
2.45588558,
-0.08621427
],
[
3.7755788566264865,
3.2577746383468775,
5.407767777555209
],
[
0.8457885632491607,
4.028142244912627,
3.911340840121941
],
[
4.073084141512296,
0.8591276253556822,
6.92781940787975
],
[
1.5890747295386098,
1.5693181167041135,
-0.010483160654905593
],
[
1.2931437533735137,
1.4567427916531221,
2.7327434724447905
],
[
4.22293404675084,
0.6863751850873728,
4.2291704098780585
],
[
0.9956384684877047,
3.855389804644317,
1.2126918421202504
],
[
3.4796478804613904,
3.1451993132958864,
8.150994410654905
],
[
1.2739375764882952,
3.6251167965430913,
6.709772188198811
],
[
3.392487790971343,
3.6369332552780422,
2.6736282318735007
],
[
1.6762348190286567,
1.0775841747219574,
5.466883018126499
],
[
3.794785033511705,
1.0894006334569084,
1.4307390618011884
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-2.70841496,
-0.40255556,
1.19017247
],
[
-0.40255528,
-0.29824795,
-3.58164063
],
[
1.19017213,
-3.58164078,
0.29031239
]
] | -137.817053 | -155.085053 |
[
[
0.05798333,
0.00061469,
-0.04036253
],
[
-0.03391691,
0.02104351,
-0.00357759
],
[
0.03391691,
-0.02104351,
0.00357759
],
[
-0.05798333,
-0.00061469,
0.04036253
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00402172,
0.01648207,
0.04110856
],
[
0.06397776,
-0.00289253,
-0.05716285
],
[
0.04523727,
-0.02811261,
0.06475658
],
[
0.01869545,
0.01397215,
-0.01092209
],
[
-0.00402172,
-0.01648207,
-0.04110856
],
[
-0.06397776,
0.00289253,
0.05716285
],
[
-0.04523727,
0.02811261,
-0.06475658
],
[
-0.01869545,
-0.01397215,
0.01092209
],
[
0.00170297,
-0.00159405,
-0.0417375
],
[
-0.04966785,
-0.04258741,
-0.01873576
],
[
0.04966785,
0.04258741,
0.01873576
],
[
-0.00170297,
0.00159405,
0.0417375
]
] |
pbe
| true | 2 |
agm005266162-pbe-124
| 124 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92842451,
-0.10646861,
0.11029974
],
[
-0.0728765,
4.91245076,
-0.17845541
],
[
0.21539662,
-0.10155146,
8.20694064
]
] |
agm005266162
|
[
[
4.908769682400386,
-0.041867525820991125,
2.5267875860072047
],
[
2.6861362291061988,
2.2306108486653153,
6.527482785059174
],
[
2.3848084008938013,
2.4738198413346844,
1.6113021849408247
],
[
0.1621749475996141,
4.746298215820991,
5.611997383992794
],
[
0.07126006000000001,
2.40544965,
4.014242615
],
[
2.571910565,
-0.104010035,
4.15862019
],
[
2.464212255,
-0.053234305,
0.05514987
],
[
-0.03643825,
2.45622538,
-0.089227705
],
[
3.7813972328757752,
3.2504418976504352,
5.4109745453643265
],
[
0.8482059259328152,
4.023051341010967,
3.902232042924145
],
[
4.080570879447061,
0.8461361166472352,
6.936499823062948
],
[
1.5889340485357286,
1.5708692583947363,
-0.014392859071829895
],
[
1.2895473971242253,
1.4539887923495647,
2.7278104246356727
],
[
4.2227387040671855,
0.681379348989033,
4.236552927075855
],
[
0.9903737505529389,
3.8582945733527643,
1.202285146937051
],
[
3.482010581464272,
3.133561431605263,
8.15317782907183
],
[
1.2803179191803427,
3.615770480740229,
6.7040727041605175
],
[
3.388526163335879,
3.634064911962451,
2.6697023020652946
],
[
1.6824184666641204,
1.0703657780375488,
5.469082667934704
],
[
3.790626710819657,
1.0886602092597704,
1.4347122658394817
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.06766073,
-0.61701925,
0.19908382
],
[
-0.6170193,
0.32687754,
-0.90458046
],
[
0.19908407,
-0.90458051,
0.69105064
]
] | -137.820497 | -155.088497 |
[
[
-0.00689815,
0.00761479,
-0.00107148
],
[
-0.01003718,
0.03271786,
-0.00556724
],
[
0.01003718,
-0.03271786,
0.00556724
],
[
0.00689815,
-0.00761479,
0.00107148
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01553697,
-0.01471826,
0.03754927
],
[
0.02786958,
0.00973456,
-0.04926965
],
[
0.00135492,
0.01202036,
0.04571674
],
[
0.01857379,
-0.02150261,
0.00240872
],
[
0.01553697,
0.01471826,
-0.03754927
],
[
-0.02786958,
-0.00973456,
0.04926965
],
[
-0.00135492,
-0.01202036,
-0.04571674
],
[
-0.01857379,
0.02150261,
-0.00240872
],
[
-0.00560229,
0.011626,
-0.03040691
],
[
-0.02352473,
-0.00660525,
0.00976071
],
[
0.02352473,
0.00660525,
-0.00976071
],
[
0.00560229,
-0.011626,
0.03040691
]
] |
pbe
| true | 2 |
agm005266162-pbe-125
| 125 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9273047,
-0.10683842,
0.1119137
],
[
-0.07321474,
4.91277908,
-0.18136705
],
[
0.21792815,
-0.106383,
8.20740435
]
] |
agm005266162
|
[
[
4.909128316010218,
-0.04299808569041821,
2.5269498142974127
],
[
2.68749442185258,
2.2264793231473297,
6.528129220622762
],
[
2.3845236881474197,
2.4730783368526703,
1.609821779377237
],
[
0.16288979398978098,
4.742555745690417,
5.6110011857025865
],
[
0.072356705,
2.40319804,
4.013018649999999
],
[
2.5726164249999997,
-0.10661071,
4.159659025
],
[
2.46365235,
-0.05341921,
0.05595685
],
[
-0.03660737,
2.45638954,
-0.090683525
],
[
3.7842082931096606,
3.2468980460664443,
5.4125248016846115
],
[
0.8493729728206086,
4.020593270038312,
3.8978317097338206
],
[
4.084188352361153,
0.8398576724420662,
6.940695545285223
],
[
1.5888654599632972,
1.5716195127568535,
-0.016282079074216495
],
[
1.287809816890339,
1.4526596139335561,
2.7254261983153865
],
[
4.222645137179391,
0.6789643899616878,
4.240119290266177
],
[
0.9878297576388473,
3.859699987557934,
1.197255454714776
],
[
3.4831526500367027,
3.1279381472431464,
8.154233079074215
],
[
1.2833996364541944,
3.611255818323098,
6.701320099248124
],
[
3.3866123470555998,
3.632679843733365,
2.6678050000887827
],
[
1.6854057629444004,
1.0668778162666346,
5.4701459999112165
],
[
3.788618473545805,
1.088301841676902,
1.4366309007518743
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
1.42804762,
-0.72368202,
-0.26855557
],
[
-0.72368202,
0.68282389,
0.39577049
],
[
-0.2685556,
0.39577026,
0.92909015
]
] | -137.820926 | -155.088926 |
[
[
-0.03828182,
0.01156598,
0.01772232
],
[
0.00141718,
0.03920107,
-0.00642468
],
[
-0.00141718,
-0.03920107,
0.00642468
],
[
0.03828182,
-0.01156598,
-0.01772232
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02506468,
-0.03049175,
0.03617067
],
[
0.01072133,
0.01534634,
-0.04672534
],
[
-0.01970203,
0.03112942,
0.03705276
],
[
0.01871673,
-0.03865727,
0.00883894
],
[
0.02506468,
0.03049175,
-0.03617067
],
[
-0.01072133,
-0.01534634,
0.04672534
],
[
0.01970203,
-0.03112942,
-0.03705276
],
[
-0.01871673,
0.03865727,
-0.00883894
],
[
-0.00899295,
0.01813194,
-0.02454586
],
[
-0.01145756,
0.01057955,
0.02317906
],
[
0.01145756,
-0.01057955,
-0.02317906
],
[
0.00899295,
-0.01813194,
0.02454586
]
] |
pbe
| true | 2 |
agm005266162-pbe-126
| 126 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92917257,
-0.1085963,
0.11280084
],
[
-0.07495196,
4.91440005,
-0.18316095
],
[
0.21938461,
-0.10934422,
8.21082139
]
] |
agm005266162
|
[
[
4.909510197628073,
-0.04425984147773301,
2.5286401509965053
],
[
2.6889451705828944,
2.226310875002158,
6.530766144504866
],
[
2.384660049417106,
2.4701486549978418,
1.6096951354951337
],
[
0.1640950223719274,
4.740719371477733,
5.611821129003494
],
[
0.072216325,
2.4025279150000003,
4.01383022
],
[
2.57427859,
-0.10897026000000001,
4.161811115
],
[
2.464586285,
-0.05429815,
0.05640042
],
[
-0.03747598,
2.457200025,
-0.091580475
],
[
3.785655026584816,
3.242519988819443,
5.418321585766652
],
[
0.8499722442834958,
4.020937092419701,
3.893015300102124
],
[
4.0873806292922685,
0.8365954149339901,
6.948986611760817
],
[
1.5904696287766615,
1.569737502031638,
-0.017268161781393503
],
[
1.2879501934151847,
1.4539395411805567,
2.722139694233347
],
[
4.223632975716503,
0.675522437580299,
4.2474459798978765
],
[
0.9862245907077318,
3.85986411506601,
1.191474668239183
],
[
3.483135591223338,
3.1267220279683627,
8.157729441781393
],
[
1.2844428474675664,
3.6102105836142258,
6.700290148426359
],
[
3.3848171033020185,
3.6326046127271745,
2.6688689735005275
],
[
1.6887881166979817,
1.0638549172728253,
5.471592306499471
],
[
3.789162372532434,
1.0862489463857747,
1.4401711315736399
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.98891837,
-0.00308809,
-0.24404949
],
[
-0.00308828,
-1.27689173,
0.55778905
],
[
-0.24404932,
0.55778896,
-0.94884492
]
] | -137.821888 | -155.089888 |
[
[
-0.0030113,
-0.01726654,
-0.00367979
],
[
-0.00956795,
-0.00286352,
0.02218006
],
[
0.00956795,
0.00286352,
-0.02218006
],
[
0.0030113,
0.01726654,
0.00367979
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03079306,
-0.00095779,
-0.01851844
],
[
-0.0477221,
-0.00172282,
-0.03229899
],
[
0.01045623,
0.0119849,
-0.01322321
],
[
-0.04399268,
0.02141666,
-0.00113046
],
[
-0.03079306,
0.00095779,
0.01851844
],
[
0.0477221,
0.00172282,
0.03229899
],
[
-0.01045623,
-0.0119849,
0.01322321
],
[
0.04399268,
-0.02141666,
0.00113046
],
[
-0.00605537,
-0.00279075,
-0.01724952
],
[
-0.00082731,
0.0077271,
0.0228256
],
[
0.00082731,
-0.0077271,
-0.0228256
],
[
0.00605537,
0.00279075,
0.01724952
]
] |
pbe
| true | 2 |
agm005266162-pbe-127
| 127 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92893797,
-0.10837552,
0.11268942
],
[
-0.07473377,
4.91419646,
-0.18293564
],
[
0.21920168,
-0.1089723,
8.21039222
]
] |
agm005266162
|
[
[
4.909462186667966,
-0.0441013582274762,
2.5284278627013235
],
[
2.6887629797636823,
2.2263320175797268,
6.5304349534392525
],
[
2.384642900236317,
2.4705166224202735,
1.6097110465607465
],
[
0.16394369333203412,
4.740949998227476,
5.611718137298676
],
[
0.072233955,
2.4026120800000004,
4.0137282899999995
],
[
2.574069825,
-0.10867391,
4.16154082
],
[
2.464468985,
-0.05418776,
0.05634471
],
[
-0.037366885,
2.45709823,
-0.09146782
],
[
3.785473346688638,
3.243069814971856,
5.417593607280768
],
[
0.8498969555450339,
4.02089395336589,
3.8936201666841073
],
[
4.086979674514206,
0.8370051111596253,
6.94794530434531
],
[
1.590268148549842,
1.569973868037267,
-0.017144272372108006
],
[
1.2879325333113616,
1.4537788250281443,
2.7225523927192317
],
[
4.223508924454966,
0.6759546866341103,
4.246525833315892
],
[
0.9864262054857942,
3.859843528840375,
1.1922006956546902
],
[
3.483137731450158,
3.1268747719627332,
8.157290272372107
],
[
1.2843118211236475,
3.610341858238937,
6.700419525983604
],
[
3.3850426138038343,
3.632614035708814,
2.6687353906867193
],
[
1.6883632661961652,
1.0642346042911859,
5.4714106093132795
],
[
3.789094058876352,
1.0865067817610634,
1.4397264740163949
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.7008885,
-0.08822812,
-0.23202047
],
[
-0.08822797,
-1.03315319,
0.52863015
],
[
-0.23202069,
0.52862992,
-0.71416146
]
] | -137.821911 | -155.089911 |
[
[
-0.00693936,
-0.01315163,
-0.00095017
],
[
-0.00798857,
0.00282203,
0.01866465
],
[
0.00798857,
-0.00282203,
-0.01866465
],
[
0.00693936,
0.01315163,
0.00095017
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02425994,
-0.00526324,
-0.01153484
],
[
-0.04034423,
0.00057927,
-0.03538874
],
[
0.00669771,
0.01438595,
-0.00716727
],
[
-0.03617089,
0.01391736,
0.00005396
],
[
-0.02425994,
0.00526324,
0.01153484
],
[
0.04034423,
-0.00057927,
0.03538874
],
[
-0.00669771,
-0.01438595,
0.00716727
],
[
0.03617089,
-0.01391736,
-0.00005396
],
[
-0.00640801,
-0.00016005,
-0.01808703
],
[
-0.00261885,
0.00809163,
0.02314105
],
[
0.00261885,
-0.00809163,
-0.02314105
],
[
0.00640801,
0.00016005,
0.01808703
]
] |
pbe
| true | 2 |
agm005266162-pbe-128
| 128 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92846666,
-0.10930885,
0.11260906
],
[
-0.07568675,
4.91294721,
-0.18271239
],
[
0.21909108,
-0.10864241,
8.20967752
]
] |
agm005266162
|
[
[
4.9076375639588115,
-0.04515528777830281,
2.528009466509026
],
[
2.6875431773911624,
2.226785830793731,
6.531252176081945
],
[
2.3843278126088374,
2.4682101192062684,
1.6083220139180554
],
[
0.1642334260411887,
4.740151237778303,
5.611564723490973
],
[
0.071702165,
2.4021524,
4.0134825649999994
],
[
2.57377887,
-0.10897562999999999,
4.16114329
],
[
2.46423333,
-0.054654425,
0.05630453
],
[
-0.037843375,
2.456473605,
-0.091356195
],
[
3.7860471348502416,
3.2403508474135103,
5.4184221841557525
],
[
0.846918208592908,
4.020245997804001,
3.888787242330286
],
[
4.087134407213128,
0.8373232506453236,
6.949277489071528
],
[
1.588262220814893,
1.5692705913143525,
-0.017421955712902296
],
[
1.2858238551497578,
1.454645102586489,
2.721152005844247
],
[
4.224952781407091,
0.6747499521959975,
4.250786947669714
],
[
0.9847365827868719,
3.8576726993546764,
1.1902967009284726
],
[
3.483608769185107,
3.1257253586856466,
8.1569961457129
],
[
1.2833198771992775,
3.609720023692672,
6.697557650931837
],
[
3.3827385145585733,
3.632057536370618,
2.670393550125482
],
[
1.6891324754414263,
1.062938413629382,
5.4691806398745175
],
[
3.788551112800722,
1.0852759263073273,
1.4420165390681625
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.06934365,
-0.65351583,
-0.33770355
],
[
-0.65351572,
0.2821493,
0.33272842
],
[
-0.33770352,
0.33272847,
-0.33705005
]
] | -137.822479 | -155.090479 |
[
[
0.02507802,
-0.02068435,
0.01413824
],
[
-0.00063394,
-0.0159405,
-0.01024146
],
[
0.00063394,
0.0159405,
0.01024146
],
[
-0.02507802,
0.02068435,
-0.01413824
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02068579,
0.00605693,
-0.0099864
],
[
0.00119171,
0.01952071,
-0.02849747
],
[
0.006354,
-0.00435483,
-0.00944347
],
[
0.00664174,
-0.0059915,
-0.00633543
],
[
-0.02068579,
-0.00605693,
0.0099864
],
[
-0.00119171,
-0.01952071,
0.02849747
],
[
-0.006354,
0.00435483,
0.00944347
],
[
-0.00664174,
0.0059915,
0.00633543
],
[
0.01380501,
-0.007902,
0.00126376
],
[
-0.00792934,
-0.01126393,
-0.00481795
],
[
0.00792934,
0.01126393,
0.00481795
],
[
-0.01380501,
0.007902,
-0.00126376
]
] |
pbe
| true | 2 |
agm005266162-pbe-129
| 129 | 1 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98346485,
-0.00157719,
-0.00028649
],
[
0.03288631,
5.00537262,
-0.01216296
],
[
0.04719386,
0.16655977,
7.89707147
]
] |
agm005266162
|
[
[
4.905295501885365,
0.084106972472837,
2.044427708976457
],
[
2.485624890198632,
2.5727241818262563,
6.005332236749915
],
[
2.5779201298013676,
2.597631018173743,
1.8792897832500852
],
[
0.1582495181146351,
5.086248227527164,
5.840194311023542
],
[
0.040040085,
2.585966195,
3.942454255
],
[
2.515329355,
0.08249129,
3.9483924900000003
],
[
2.491732425,
-0.000788595,
-0.000143245
],
[
0.016443155,
2.50268631,
-0.00608148
],
[
3.379601465589726,
3.414000966171295,
4.655183218901778
],
[
0.8233536817022785,
4.245960830444437,
3.3985887423354275
],
[
4.235924255315899,
0.9913439650136159,
7.138319627056573
],
[
1.7278109601766356,
1.6817868753161174,
0.5759393312471361
],
[
1.6839435544102737,
1.7563542338287046,
3.229438801098223
],
[
4.240191338297722,
0.924394369555563,
4.486033277664573
],
[
0.827620764684101,
4.179011234986384,
0.7463023929434268
],
[
3.335734059823364,
3.488568324683883,
7.308682688752864
],
[
0.8186148052525788,
3.3656810347058945,
6.012430569305159
],
[
3.2456498870418637,
4.338950426207027,
2.0161917977166635
],
[
1.8178951329581363,
0.8314047737929743,
5.868430222283337
],
[
4.244930214747421,
1.8046741652941058,
1.8721914506948418
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
-0.72029151,
1.22382368,
-0.06337695
],
[
1.22382381,
0.20359383,
-0.98786416
],
[
-0.06337684,
-0.98786417,
1.95277249
]
] | -137.583815 | -154.851815 |
[
[
-0.00503565,
-0.013925,
0.02796476
],
[
-0.01299153,
-0.03102224,
-0.01577663
],
[
0.01299153,
0.03102224,
0.01577663
],
[
0.00503565,
0.013925,
-0.02796476
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0413256,
-0.01709632,
0.04080573
],
[
0.00251012,
0.00894053,
0.01510675
],
[
-0.02097342,
0.04603652,
-0.0196685
],
[
0.00223386,
-0.01708584,
-0.03770745
],
[
0.0413256,
0.01709632,
-0.04080573
],
[
-0.00251012,
-0.00894053,
-0.01510675
],
[
0.02097342,
-0.04603652,
0.0196685
],
[
-0.00223386,
0.01708584,
0.03770745
],
[
-0.01796136,
-0.05729382,
0.01958529
],
[
-0.04508829,
-0.03275029,
-0.02542798
],
[
0.04508829,
0.03275029,
0.02542798
],
[
0.01796136,
0.05729382,
-0.01958529
]
] |
pbe
| true | 2 |
agm005266162-pbe-13
| 13 | 0 |
[
"Al",
"Fe",
"O"
] | 20 |
A3BC
|
AlFeO3
|
Al4 Fe4 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92839762,
-0.10944558,
0.11259729
],
[
-0.07582636,
4.9127642,
-0.18267969
],
[
0.21907488,
-0.10859408,
8.20957282
]
] |
agm005266162
|
[
[
4.907370239541376,
-0.04530969148810319,
2.5279481531274057
],
[
2.6873644621305766,
2.226852285130766,
6.531371907269161
],
[
2.384281677869424,
2.4678722548692336,
1.6081185127308393
],
[
0.16427590045862323,
4.740034231488103,
5.611542266872594
],
[
0.07162426,
2.40208506,
4.013446565
],
[
2.57373625,
-0.10901983,
4.161085055
],
[
2.46419881,
-0.05472279,
0.056298645
],
[
-0.03791318,
2.4563821,
-0.091339845
],
[
3.78613118726717,
3.2399525381442493,
5.418543527292983
],
[
0.8464818491622004,
4.020151069815011,
3.888079197949028
],
[
4.0871570355726785,
0.8373698687079538,
6.949472612659945
],
[
1.5879683470770987,
1.5691676072330871,
-0.0174626178925136
],
[
1.28551495273283,
1.45477200185575,
2.7209468927070164
],
[
4.2251642908378,
0.6745734701849884,
4.251411222050973
],
[
0.9844891044273215,
3.8573546712920463,
1.1900178073400547
],
[
3.483677792922902,
3.125556932766912,
8.156953037892514
],
[
1.2831745677192459,
3.609628924075975,
6.6971383593426825
],
[
3.3824009857741273,
3.63197598983973,
2.6706364584875106
],
[
1.6892451542258733,
1.06274855016027,
5.4688539615124885
],
[
3.788471572280754,
1.0850956159240244,
1.4423520606573175
]
] |
[{"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": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Al",
"Al",
"Al",
"Al",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.2,
0.2,
0.6
] |
[
[
0.03694911,
-0.74840019,
-0.36635022
],
[
-0.74840023,
0.47868053,
0.31253307
],
[
-0.36635052,
0.31253285,
-0.27682171
]
] | -137.822486 | -155.090486 |
[
[
0.0293477,
-0.02210315,
0.0163162
],
[
0.00025024,
-0.01889522,
-0.01446221
],
[
-0.00025024,
0.01889522,
0.01446221
],
[
-0.0293477,
0.02210315,
-0.0163162
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01975531,
0.00849102,
-0.00994927
],
[
0.00737239,
0.0222341,
-0.02625168
],
[
0.00625924,
-0.00747117,
-0.00971943
],
[
0.01322558,
-0.00889026,
-0.00738333
],
[
-0.01975531,
-0.00849102,
0.00994927
],
[
-0.00737239,
-0.0222341,
0.02625168
],
[
-0.00625924,
0.00747117,
0.00971943
],
[
-0.01322558,
0.00889026,
0.00738333
],
[
0.01682075,
-0.00917627,
0.00425988
],
[
-0.00811709,
-0.01427255,
-0.00939582
],
[
0.00811709,
0.01427255,
0.00939582
],
[
-0.01682075,
0.00917627,
-0.00425988
]
] |
pbe
| true | 2 |
agm005266162-pbe-130
| 130 | 1 |