elements listlengths 1 8 | nsites int32 1 392 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 22 | chemical_formula_descriptive stringlengths 1 30 | nelements int8 1 8 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 12 | cartesian_site_positions listlengths 1 392 | species stringlengths 138 1.12k | species_at_sites listlengths 1 392 | last_modified stringdate 2011-05-12 00:00:00 2025-04-16 00:00:00 | elements_ratios listlengths 1 8 | stress_tensor listlengths 3 3 | energy float64 -2,749.01 2.15 | energy_corrected float64 -2,897.4 2.15 ⌀ | forces listlengths 1 392 | functional stringclasses 1
value | cross_compatibility bool 1
class | space_group_it_number int32 1 230 | id stringlengths 12 20 | relaxation_step int32 0 731 | relaxation_number int32 0 2 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Al",
"Br",
"Te"
] | 28 | A3B3C | Al3BrTe3 | Al12 Te12 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
4.13080093,
0,
0
],
[
0,
11.52024566,
0
],
[
0,
0,
20.99801749
]
] | agm005266218 | [
[
3.0981006975000005,
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],
[
1.0327002325,
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[
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10.599594288301295
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[
3.0981006975000005,
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10.398423201698701
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[
3.09... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached"... | [
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"Al",
"Al",
"Al",
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"Al",
"Al",
"Al",
"Al",
"Al",
"Te",
"Te",
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"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2024-05-07 00:00:00 | [
0.42857142857142855,
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[
0,
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] | -104.928981 | -107.064981 | [
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[
0,
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],
[
0,
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0.... | pbe | true | 62 | agm005266218-pbe-79 | 79 | 0 |
[
"Al",
"Br",
"Te"
] | 28 | A3B3C | Al3BrTe3 | Al12 Te12 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
4.13266447,
0,
0
],
[
0,
11.29496376,
0
],
[
0,
0,
20.40749417
]
] | agm005266218 | [
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[
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[
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... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached"... | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2024-05-07 00:00:00 | [
0.42857142857142855,
0.14285714285714285,
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[
0.38013832,
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0,
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0
],
[
0,
0,
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] | -104.881275 | -107.017275 | [
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[
0,
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0.04622256
],
[
0,
0.0168118,
-0... | pbe | true | 62 | agm005266218-pbe-8 | 8 | 0 |
[
"Al",
"Br",
"Te"
] | 28 | A3B3C | Al3BrTe3 | Al12 Te12 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
4.13134895,
0,
0
],
[
0,
11.52130867,
0
],
[
0,
0,
20.99662054
]
] | agm005266218 | [
[
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[
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[
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[
3.09851... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached"... | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2024-05-07 00:00:00 | [
0.42857142857142855,
0.14285714285714285,
0.42857142857142855
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[
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0
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[
0,
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0
],
[
0,
0,
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]
] | -104.929014 | -107.065014 | [
[
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[
0,
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[
0,
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[
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[
0,
0.00388612,
0.0010849
],
[
0,
-0.00388612,
-0.0010849
],
[
0,
-0.00388612,
... | pbe | true | 62 | agm005266218-pbe-80 | 80 | 0 |
[
"Al",
"Br",
"Te"
] | 28 | A3B3C | Al3BrTe3 | Al12 Te12 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
4.13134895,
0,
0
],
[
0,
11.52130867,
0
],
[
0,
0,
20.99662054
]
] | agm005266218 | [
[
3.0985117124999997,
3.870426266610068,
0.1005112424573908
],
[
1.0328372375,
7.650882403389931,
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[
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10.59882151245739
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[
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10.397799027542609
],
[
3.09851... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached"... | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2024-05-07 00:00:00 | [
0.42857142857142855,
0.14285714285714285,
0.42857142857142855
] | [
[
0.01028243,
0,
0
],
[
0,
0.05573373,
0
],
[
0,
0,
-0.03743325
]
] | -104.942571 | -107.078571 | [
[
0,
0.00099447,
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],
[
0,
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[
0,
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[
0,
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[
0,
0.00435671,
0.00096519
],
[
0,
-0.00435671,
-0.00096519
],
[
0,
-0.00435671,
... | pbe | true | 62 | agm005266218-pbe-81 | 81 | 1 |
[
"Al",
"Br",
"Te"
] | 28 | A3B3C | Al3BrTe3 | Al12 Te12 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
4.12765024,
0,
0
],
[
0,
11.3207013,
0
],
[
0,
0,
20.44224673
]
] | agm005266218 | [
[
3.09573768,
3.745481987237211,
0.12273913339379872
],
[
1.03191256,
7.57521931276279,
20.319507596606204
],
[
1.03191256,
1.9148686627627889,
10.343862498393799
],
[
3.09573768,
9.40583263723721,
10.098384231606202
],
[
3.09573768,
5.12447280... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached"... | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2024-05-07 00:00:00 | [
0.42857142857142855,
0.14285714285714285,
0.42857142857142855
] | [
[
1.55529244,
0,
0
],
[
0,
1.42338278,
0
],
[
0,
0,
2.59412898
]
] | -104.885723 | -107.021723 | [
[
0,
-0.04507174,
0.01450183
],
[
0,
0.04507174,
-0.01450183
],
[
0,
0.04507174,
0.01450183
],
[
0,
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],
[
0,
-0.02422638,
-0.02970603
],
[
0,
0.02422638,
0.02970603
],
[
0,
0.02422638,
... | pbe | true | 62 | agm005266218-pbe-9 | 9 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.76106489,
0,
0
],
[
-1.88053245,
3.25717774,
0
],
[
0,
0,
6.28013113
]
] | agm005266241 | [
[
1.880532462138658,
1.0857259024760741,
0
],
[
0,
0,
3.140065565
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
-0.8498397,
0,
0
],
[
0,
-0.8498397,
0
],
[
0,
0,
-0.17170451
]
] | -5.612522 | -5.612522 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-0 | 0 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.75736269,
0,
0
],
[
-1.87868135,
3.25397154,
0
],
[
0,
0,
6.27888213
]
] | agm005266241 | [
[
1.8786813621201466,
1.0846571691534281,
0
],
[
0,
0,
3.139441065
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
0.71876528,
0,
0
],
[
0,
0.71876528,
0
],
[
0,
0,
0.60359005
]
] | -5.611689 | -5.611689 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-1 | 1 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.75911351,
0,
0
],
[
-1.87955675,
3.25548779,
0
],
[
0,
0,
6.2794728
]
] | agm005266241 | [
[
1.879556775462234,
1.0851625858150407,
0
],
[
0,
0,
3.1397364
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
0.65873292,
0,
0
],
[
0,
0.65873292,
0
],
[
0,
0,
0.65459937
]
] | -5.613501 | -5.613501 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-2 | 2 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.76000142,
0,
0
],
[
-1.88000071,
3.25625675,
0
],
[
0,
0,
6.27977235
]
] | agm005266241 | [
[
1.8800007288000073,
1.0854189058124775,
0
],
[
0,
0,
3.139886175
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
0.1741708,
0,
0
],
[
0,
0.1741708,
0
],
[
0,
0,
0.2232623
]
] | -5.614647 | -5.614647 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-3 | 3 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.76027123,
0,
0
],
[
-1.88013561,
3.25649041,
0
],
[
0,
0,
6.27986338
]
] | agm005266241 | [
[
1.880135635468023,
1.0854967924783652,
0
],
[
0,
0,
3.13993169
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
0.20332599,
0,
0
],
[
0,
0.20332599,
0
],
[
0,
0,
1.10293074
]
] | -5.585759 | -5.585759 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-4 | 4 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.76066806,
0,
0
],
[
-1.88033403,
3.25683408,
0
],
[
0,
0,
6.27999725
]
] | agm005266241 | [
[
1.8803340488033404,
1.0856113491438864,
0
],
[
0,
0,
3.139998625
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
-0.0413151,
0,
0
],
[
0,
-0.0413151,
0
],
[
0,
0,
0.05366831
]
] | -5.614631 | -5.614631 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-5 | 5 | 0 |
[
"Lu",
"Sr"
] | 2 | AB | LuSr | Sr Lu | 2 | [
1,
1,
1
] | 3 | [
[
3.76066806,
0,
0
],
[
-1.88033403,
3.25683408,
0
],
[
0,
0,
6.27999725
]
] | agm005266241 | [
[
1.8803340488033404,
1.0856113491438864,
0
],
[
0,
0,
3.139998625
]
] | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Lu"
] | 2024-05-07 00:00:00 | [
0.5,
0.5
] | [
[
-0.00537139,
0,
0
],
[
0,
-0.00537139,
0
],
[
0,
0,
0.13194109
]
] | -5.614544 | -5.614544 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | pbe | true | 187 | agm005266241-pbe-6 | 6 | 1 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
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2.050533325551824,
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[
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[
3.5289652991344003,
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[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached":... | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
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] | [
[
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[
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[
0.50714213,
0.17131935,
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] | -61.409697 | -62.697697 | [
[
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[
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[
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[
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0.00385252,
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[
-0.00524208,
-0.00385... | pbe | true | 2 | agm005266257-pbe-173 | 173 | 1 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
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],
[
1.36196214,
6.15155324,
0.10052966
],
[
1.26120317,
2.99948131,
7.83182252
]
] | agm005266257 | [
[
2.0493922433064444,
5.741844014674295,
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[
5.9628951666935555,
3.359223475325706,
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[
4.4815237857373,
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[
3.5307636242626996,
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[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached":... | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
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[
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0.25742201
],
[
0.17764785,
0.25742201,
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]
] | -61.409957 | -62.697957 | [
[
0.0030854,
0.00356489,
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],
[
-0.0030854,
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[
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],
[
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],
[
-0.00889381,
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-0.00040316
],
[
0.00889381,
0.00538... | pbe | true | 2 | agm005266257-pbe-174 | 174 | 1 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.38889639,
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0.12032241
],
[
1.36146789,
6.15497703,
0.10000892
],
[
1.26187352,
3.00029156,
7.82854598
]
] | agm005266257 | [
[
2.048930065368052,
5.744074878956101,
1.814382044664509
],
[
5.963307734631948,
3.360795761043899,
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[
4.4807456328897075,
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[
3.531492167110293,
4.868567691447649,
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[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached":... | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.44336505,
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[
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],
[
0.04496382,
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]
] | -61.409984 | -62.697984 | [
[
0.00401604,
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[
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[
0.04153506,
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[
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],
[
-0.01476307,
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0.00059443
],
[
0.01476307,
0.0090... | pbe | true | 2 | agm005266257-pbe-175 | 175 | 1 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.38865029,
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0.12064733
],
[
1.36113818,
6.15659136,
0.09983571
],
[
1.26219058,
3.00075027,
7.82671048
]
] | agm005266257 | [
[
2.04862619666954,
5.745121140972675,
1.8142152570418852
],
[
5.963352853330461,
3.361566419027326,
6.232978262958114
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[
4.480403132462453,
4.237946717182072,
0.7765633492003106
],
[
3.5315759175375465,
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7.270630170799689
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached":... | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.38655107,
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[
-0.06448434,
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],
[
0.03431881,
0.32553425,
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]
] | -61.410112 | -62.698112 | [
[
0.00413703,
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],
[
-0.00413703,
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],
[
0.03321048,
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],
[
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],
[
-0.01601127,
-0.010117,
0.00045257
],
[
0.01601127,
0.010117... | pbe | true | 2 | agm005266257-pbe-176 | 176 | 1 |
[
"Ca",
"Cl",
"O"
] | 14 | A4B2C | CaCl2O4 | Ca2 Cl4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.38791201,
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0.12162206
],
[
1.36014905,
6.16143438,
0.0993161
],
[
1.26314175,
3.00212643,
7.82120398
]
] | agm005266257 | [
[
2.047714868802842,
5.748259032390608,
1.8137143887563836
],
[
5.963487941197158,
3.3638793476093913,
6.228427751243617
],
[
4.479375780793906,
4.242879798417746,
0.7775557089408032
],
[
3.5318270292060934,
4.869258581582255,
7.264586431059198
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached":... | [
"Ca",
"Ca",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-05-07 00:00:00 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
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[
0.09550211,
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0.43317524
],
[
0.0012629,
0.43317528,
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]
] | -61.410355 | -62.698355 | [
[
0.00458943,
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],
[
-0.00458943,
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],
[
0.00803817,
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[
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],
[
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-0.0000195
],
[
0.01968864,
0.0119271... | pbe | true | 2 | agm005266257-pbe-177 | 177 | 1 |
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