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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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0.0665... | pbe | true | 38 | agm005266112-pbe-0 | 0 | 0 |
[
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0.0349979... | pbe | true | 38 | agm005266112-pbe-1 | 1 | 0 |
[
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1
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0.02... | pbe | true | 38 | agm005266112-pbe-10 | 10 | 0 |
[
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0.026178... | pbe | true | 38 | agm005266112-pbe-11 | 11 | 0 |
[
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0.0271... | pbe | true | 38 | agm005266112-pbe-12 | 12 | 0 |
[
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0.02... | pbe | true | 38 | agm005266112-pbe-13 | 13 | 0 |
[
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4.36975... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
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-0.003... | pbe | true | 38 | agm005266112-pbe-14 | 14 | 0 |
[
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[
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[
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[
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[
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0.00120839... | pbe | true | 38 | agm005266112-pbe-31 | 31 | 0 |
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[
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[
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[
0.... | pbe | true | 107 | agm005266115-pbe-12 | 12 | 0 |
[
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1,
1
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[
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[
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1,
1
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[
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[
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1
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[
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[
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1
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.050... | pbe | true | 107 | agm005266115-pbe-21 | 21 | 0 |
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1,
1
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1,
1
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.01... | pbe | true | 107 | agm005266115-pbe-49 | 49 | 0 |
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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] | -45.033688 | -48.831688 | [
[
0,
0,
-0.00598799
],
[
0,
0,
-0.00598799
],
[
-0.00108985,
0,
0.00613741
],
[
0.00108985,
0,
0.00613741
],
[
0,
-0.00108985,
0.00613741
],
[
0,
0.00108985,
0.00613741
],
[
0,
0,
-0.00024783
],
[
-0.... | pbe | true | 107 | agm005266115-pbe-67 | 67 | 0 |
[
"In",
"Te"
] | 15 | A3B2 | In2Te3 | In6 Te9 | 2 | [
1,
1,
1
] | 3 | [
[
-6.28585723,
6.28585723,
3.54289237
],
[
6.28585723,
-6.28585723,
3.54289237
],
[
6.28585723,
6.28585723,
-3.54289237
]
] | agm005266115 | [
[
0,
6.28585723,
0.5802109096353647
],
[
6.28585723,
0,
0.5802109096353647
],
[
3.9631884167872395,
6.285857167141428,
-0.17952710733205368
],
[
2.3226688760713334,
-4.440892098500626e-16,
3.363365227239023
],
[
6.285857167141428,
3.96318841678... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"In",
"In",
"In",
"In",
"In",
"In",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2024-05-07 00:00:00 | [
0.4,
0.6
] | [
[
0.00162693,
0,
0
],
[
0,
0.00162693,
0
],
[
0,
0,
-0.05891403
]
] | -45.033699 | -48.831699 | [
[
0,
0,
-0.00281878
],
[
0,
0,
-0.00281878
],
[
-0.0034151,
0,
0.00517693
],
[
0.0034151,
0,
0.00517693
],
[
0,
-0.0034151,
0.00517693
],
[
0,
0.0034151,
0.00517693
],
[
0,
0,
-0.00336859
],
[
-0.0003... | pbe | true | 107 | agm005266115-pbe-68 | 68 | 0 |
[
"In",
"Te"
] | 15 | A3B2 | In2Te3 | In6 Te9 | 2 | [
1,
1,
1
] | 3 | [
[
-6.285873,
6.285873,
3.54295096
],
[
6.285873,
-6.285873,
3.54295096
],
[
6.285873,
6.285873,
-3.54295096
]
] | agm005266115 | [
[
4.440892098500626e-16,
6.285872999999999,
0.5799722856336194
],
[
6.285872999999999,
4.440892098500626e-16,
0.5799722856336194
],
[
3.96326505277296,
6.285873,
-0.17949149349611693
],
[
2.3226079472270396,
6.661338147750939e-16,
3.3634594665038833
],
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"In",
"In",
"In",
"In",
"In",
"In",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2024-05-07 00:00:00 | [
0.4,
0.6
] | [
[
0.00232732,
0,
0
],
[
0,
0.00232732,
0
],
[
0,
0,
-0.05144915
]
] | -45.033702 | -48.831702 | [
[
0,
0,
-0.00603655
],
[
0,
0,
-0.00603655
],
[
-0.00235106,
0,
0.00632061
],
[
0.00235106,
0,
0.00632061
],
[
0,
-0.00235106,
0.00632061
],
[
0,
0.00235106,
0.00632061
],
[
0,
0,
-0.00370992
],
[
-0.... | pbe | true | 107 | agm005266115-pbe-69 | 69 | 0 |
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