elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1
value | cross_compatibility bool 1
class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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1,
1,
1
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"Sn",
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"Sn",
"Sn",
"Ga",
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] | 0 | 3.642092 | pbe | true | 57dfa683052c9542933a615e8dad3c65_122_Al2Ga2Sn4 |
[
"Li",
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"O",
"Si"
] | 132 | A12B5C4D | Li5MnO12Si4 | Li30 Mn6 O72 Si24 | 4 | [
1,
1,
1
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... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"Mn",
"Mn",
"Mn",
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"Si",
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"Si"... | 2014-02-20 21:04:24 | [
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0.00... | [] | 23.214 | 1.777321 | pbe | true | 0dd1b8bc7c2b9b380b9a038521918e13_1_Li30Mn6Si24O72 |
[
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"Sn"
] | 28 | A16B5C4D3 | Li4Mn5O16Sn3 | Li4 Mn5 O16 Sn3 | 4 | [
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1,
1
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"O",
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"O",
"O",
"O",
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"O",
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] | 2014-02-18 11:37:08 | [
0.14285714285714285,
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] | [] | 18.582 | 3.683278 | pbe | true | 24915c1345a360a59c034827d794657f_1_Li4Mn5Sn3O16 |
[
"Al",
"Ga",
"Tb"
] | 3 | ABC | AlGaTb | Al1 Ga1 Tb1 | 3 | [
1,
1,
1
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"Al",
"Ga",
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] | 2024-11-01 00:00:00 | [
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] | 0.00006 | null | pbe | true | 05d379706ca1bec61b5bd454ee0b39b3_216_Tb1Al1Ga1 |
[
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"Te"
] | 28 | A8B3C2D | Li2Mn3O8Te | Li4 Mn6 O16 Te2 | 4 | [
1,
1,
1
] | 3 | [
[
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] | 2014-02-15 03:24:21 | [
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] | [] | 25.196 | 3.937871 | pbe | true | f83eb19031fd0034720fb0a341b62428_186_Li4Mn6Te2O16 |
[
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1,
1
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"Cu",
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-0.00... | 0 | 1.939259 | pbe | true | ec94b6b1d7de679bc26a0f2eb83aef70_1_In4Cu2 |
[
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1,
1,
1
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0.00028... | 18.001268 | 1.924466 | pbe | true | 092502abe97ae8744acdc6ea599a2e03_12_Li6Ti2Mn4O12 |
[
"Mg",
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"Tl"
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1,
1,
1
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] | -0.000006 | 1.953838 | pbe | true | 628cc9f8429a88cbd31f051a2ae59251_139_Mg2Tl1Sb1 |
[
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] | 66 | A6B2C2D | Li2Mn2O6Ti | Li12 Mn12 O36 Ti6 | 4 | [
1,
1,
1
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] | mp-761095 | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2014-02-14 04:59:26 | [
0.18181818181818182,
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... | [] | 46.819 | 2.197969 | pbe | true | 55a06908c11c53b4d937f87914427a31_14_Li12Ti6Mn12O36 |
[
"Mg",
"Sc",
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1,
1,
1
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0
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0,
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] | -0.000001 | 4.723437 | pbe | true | b9fff85144492986e5dab0c77f9aeb10_123_Th1Mg2Sc1 |
[
"Ge",
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] | 6 | ABC | GeNaTi | Na2 Ti2 Ge2 | 3 | [
1,
1,
1
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[
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[
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[
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"Ti",
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] | 1.840781 | 3.588165 | pbe | true | 6a04535e4b85963c23c206cea9e69554_166_Na2Ti2Ge2 |
[
"Li",
"Mn",
"O",
"W"
] | 28 | A16B7C3D2 | Li7Mn3O16W2 | Li7 Mn3 O16 W2 | 4 | [
1,
1,
1
] | 3 | [
[
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] | mp-771313 | [
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[
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] | 2014-02-18 06:21:14 | [
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] | [] | 8.017 | 1.593954 | pbe | true | 1d63fe89362cdb76df1d43e12b8425c7_8_Li7Mn3W2O16 |
[
"Li",
"Mn",
"O",
"Y"
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1,
1,
1
] | 3 | [
[
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] | mp-756303 | [
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[
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"O... | 2020-05-02 00:59:06 | [
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... | -0.002 | 1.682002 | pbe | true | 33c5e70e0c701fa041e00d8eb81365d6_21_Li16Y12Mn4O32 |
[
"Cd",
"In",
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] | 4 | A2BC | Cd2InSr | Sr1 Cd2 In1 | 3 | [
1,
1,
1
] | 3 | [
[
5.07538171,
0,
0
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[
0,
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[
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[
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0,
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[
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]
] | 0 | 2.255219 | pbe | true | 46131c975e4f4e4a637548cf4ee48cfa_6_Sr1Cd2In1 |
[
"Cd",
"In",
"Tm"
] | 4 | A2BC | Cd2InTm | Tm1 Cd2 In1 | 3 | [
1,
1,
1
] | 3 | [
[
5.78918006,
0,
0
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[
0,
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[
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] | agm005649107 | [
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Cd",
"Cd",
"In"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -7.215848 | [
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000588 | 3.754793 | pbe | true | 1245439e3867726bb8c1a5a51ed42d32_187_Tm1Cd2In1 |
[
"Al",
"Ga",
"Y"
] | 9 | A6B2C | AlGa2Y6 | Y6 Al1 Ga2 | 3 | [
1,
1,
1
] | 3 | [
[
4.39966568,
0,
0
],
[
0,
8.00315387,
0
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[
0,
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] | agm002252378 | [
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[
2.19983... | [{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
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"Y",
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"Y",
"Al",
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] | 2023-11-16 06:57:59 | [
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[
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[
0,
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] | -51.843112 | [
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[
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[
0,
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[
0,
0,
0
],
[
0,
0,
0... | 3 | 6.447681 | pbe | true | b68eda4b7900a755152d8e4026c8c634_189_Y6Al1Ga2 |
[
"Cd",
"Ir",
"Pb"
] | 4 | A2BC | CdIr2Pb | Cd1 Ir2 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.65313436,
0,
0
],
[
0,
3.01311107,
0.00712783
],
[
0,
0.10888814,
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]
] | agm003839119 | [
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Pb",
"Ir",
"Ir",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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[
0,
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],
[
0,
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]
] | -20.24127 | [
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] | [
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[
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],
[
0,
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],
[
0,
0,
0
]
] | -0.000013 | 3.465144 | pbe | true | 1e0133605f3c05b3785e91b4c1beddec_10_Cd1Ir2Pb1 |
[
"Cd",
"Ir",
"Rh"
] | 4 | A2BC | CdIrRh2 | Cd1 Ir1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
-1.99211581,
1.99211581,
3.89120365
],
[
1.99211581,
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],
[
1.99211581,
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]
] | agm003843866 | [
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[
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],
[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Cd",
"Ir",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0,
0
],
[
0,
11.350459,
0
],
[
0,
0,
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]
] | -24.09155 | [
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0
] | [
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 | 3.500703 | pbe | true | 5aca9d905baa2305c75a8bc025469f7d_139_Cd1Ir1Rh2 |
[
"Li",
"Mo",
"Nd",
"O"
] | 61 | A35B16C9D | LiMo16Nd9O35 | Li1 Mo16 Nd9 O35 | 4 | [
1,
1,
1
] | 3 | [
[
9.16935619,
4.36749913,
-0.01525734
],
[
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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,
1
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... | 2019-06-06 17:42:21 | [
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0.00448... | -0.008 | 0.562845 | pbe | true | 1d6e7ba71cca4f53e3c6f6d1cb76c0e9_19_Li4Mo4P16O52 |
[
"Li",
"Mo",
"O",
"P"
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1,
1,
1
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... | 2014-03-05 04:05:13 | [
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0.0079... | null | 0.843585 | pbe | true | 0e4c9e50889e8c66c52981aecd6e313b_14_Li12Mo12P24O96 |
[
"Cd",
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1,
1
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0,
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[
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[
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] | oqmd-3542742 | [
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[
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] | null | null | pbe | true | 6c8179aae4711eb743cf1f58cc32ed56_216_K1Cd1Sn1 |
[
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1,
1,
1
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[
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... | 2019-01-12 08:15:54 | [
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-0.007... | 12.872 | -1.523421 | pbe | true | 7ab85233042ddecc8e4c82fdba1a9a3e_61_Rb8Li8Mo8O40 |
[
"Ir",
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1,
1,
1
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] | 3.793706 | 11.34219 | pbe | true | 8a398b167ed3d373bb1792df7f6cbc56_216_Np1Sn1Ir1 |
[
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1,
1,
1
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[
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3.396... | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
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[
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... | -0 | 4.768936 | pbe | true | b98d93455dc7e69da31b423fc72f64f3_62_Mg4P4Os4 |
[
"Ir",
"Pt",
"Zr"
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1,
1,
1
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3.22532335
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[
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[
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[
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] | 0.005157 | null | pbe | true | 6197f7801a1ea2fc536c7ef4a20ccb13_216_Zr1Ir1Pt2 |
[
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1,
1,
1
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] | 2024-11-01 00:00:00 | [
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] | 5.70494 | null | pbe | true | 4124727f908e1cee20d81cc62c428640_216_Sm1Pu1Ir1 |
[
"Li",
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1,
1,
1
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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] | 1.446914 | 4.507218 | pbe | true | c687118ba64b5f629decac632acd98e3_123_K1Li1Rh2 |
[
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1,
1,
1
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2.075981525,
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[
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5.... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
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[
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-0.0018... | 5.99971 | null | pbe | true | 10c51cd74469137641b1750ad97705ca_63_Na2Li2Np2Se6 |
[
"Li",
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1,
1,
1
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[
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-0.0001... | 0.006068 | 0 | pbe | true | c3d33a5c86584a55b20b46a158180540_62_Na40Li8P16O64 |
[
"Al",
"Gd",
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] | 4 | A2BC | Al2GdRu | Gd1 Al2 Ru1 | 3 | [
1,
1,
1
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[
4.62749021,
0,
0
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[
2.3137451,
4.00752407,
0
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[
2.3137451,
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] | agm001990810 | [
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[
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[
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[
0,
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] | -7.026652 | 1.782207 | pbe | true | 6d4fe4e8ce1b742c3fea122ca96b9e1d_225_Gd1Al2Ru1 |
[
"K",
"Mo",
"Tc"
] | 4 | A2BC | KMo2Tc | K1 Tc1 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
4.87754559,
0,
0
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[
0,
3.88003269,
0
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[
0,
0,
3.88003269
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] | agm003901907 | [
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[
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[
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] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
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[
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[
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1.489
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[
0,
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0
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[
0,
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[
0,
0,
0
]
] | 1.448741 | 4.693778 | pbe | true | 9e346afd1ba921662641ac60b3ae94ad_123_K1Tc1Mo2 |
[
"In",
"P",
"Sc"
] | 4 | A2BC | InP2Sc | Sc1 In1 P2 | 3 | [
1,
1,
1
] | 3 | [
[
4.47265036,
0,
0
],
[
0,
4.64067831,
0
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[
0,
0,
3.51996103
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] | agm003915270 | [
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0
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[
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"In",
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"P",
"Sc"
] | 2023-11-16 06:57:59 | [
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0.25
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[
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[
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] | -21.333426 | [
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[
0,
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0
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[
0,
0,
0
]
] | 0 | 1.404254 | pbe | true | 3fbec861d9db8f41b2bfa29090f89985_47_Sc1In1P2 |
[
"Al",
"Gd",
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] | 4 | A2BC | AlGdSi2 | Gd1 Al1 Si2 | 3 | [
1,
1,
1
] | 3 | [
[
4.27490019,
0,
0
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[
2.13745009,
3.70217216,
0
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[
2.13745009,
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] | agm001933351 | [
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"Gd",
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] | 2023-11-16 06:57:59 | [
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0.5
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[
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[
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] | -29.997457 | [
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[
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[
0,
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0
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[
0,
0,
0
]
] | 6.984882 | 2.158024 | pbe | true | db9afed0fd71d7ee08ffaa490f5d802c_166_Gd1Al1Si2 |
[
"K",
"Ni",
"Sc"
] | 4 | A2BC | KNiSc2 | K1 Sc2 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.49956562,
3.49956562
],
[
3.49956562,
0,
3.49956562
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[
3.49956562,
3.49956562,
0
]
] | agm002689426 | [
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[
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[
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] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
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0.25,
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0.5
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[
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[
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] | -17.334583 | [
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[
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000001 | 4.445622 | pbe | true | 4b6ae7b7ae6e13725a98eaff62bc71e4_225_K1Sc2Ni1 |
[
"In",
"Pm",
"Sm"
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1,
1,
1
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[
3.83765246,
0,
0
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[
0,
5.43086838,
0
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[
0,
0,
5.43086838
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] | agm001209200 | [
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[
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[
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
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"Sm",
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] | 2023-11-16 06:57:59 | [
0.5,
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0.25
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[
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000002 | 1.786269 | pbe | true | 3de4687af84fc46dc9e9fc9ae3f1aaec_123_Pm1Sm1In2 |
[
"Mg",
"Os",
"Ru"
] | 4 | A2BC | Mg2OsRu | Mg2 Ru1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
2.8931601,
0,
0
],
[
0,
2.8931601,
0
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[
0,
0,
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] | agm003192725 | [
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[
1.44658005,
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] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Ru",
"Mg",
"Mg",
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] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
0,
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[
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[
0,
0,
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[
0,
0,
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] | 0.000001 | 2.033373 | pbe | true | 9dedf3580a9e26c3fed474537d8a498d_99_Mg2Ru1Os1 |
[
"Li",
"Na",
"O",
"Ti"
] | 28 | A14B5C5D4 | Li4Na5O14Ti5 | Li4 Na5 O14 Ti5 | 4 | [
1,
1,
1
] | 3 | [
[
6.04202574,
-1.72012271,
5.25359978
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[
4.53545509,
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[
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5.22643649,
0.02810554
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] | mp-775424 | [
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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,
1,
1
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] | 0.001245 | 3.711807 | pbe | true | f4d22964314dc6f0c55d74986102344c_216_Mg1Tl1Os1 |
[
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1,
1
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[
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] | -0.000001 | 4.494388 | pbe | true | 57a9bd4e51a1871fb232e2cd3006e820_139_La2Al1Ge4 |
[
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1,
1,
1
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3.460017487,
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] | -0.001082 | null | pbe | true | 979c061a15594fa73bff08c0c636f3bb_216_Lu1Al1Ge2 |
[
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1,
1,
1
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] | -0.000126 | 2.460388 | pbe | true | 4233c89f8390ab275dae91e83f28e62e_12_Be2Ru1Ir1 |
[
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1,
1
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[
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1,
1,
1
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0
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[
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] | 0.000004 | 3.296984 | pbe | true | daee1d150e16101ae8ff3ef22bf124b6_25_Sc1Be1Ir2 |
[
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1,
1,
1
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[
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[
2.132650535,
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],
[
2.132650535,
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1.58749233
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Mg",
"Os",
"Os",
"Zn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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[
0,
5.7901845,
0
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[
0,
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5.677633
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] | -23.278639 | [
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[
0,
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[
0,
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[
0,
0,
0
]
] | 0.000001 | 5.516121 | pbe | true | 3c300b0ccad2b994ef8566154d2bd706_123_Mg1Zn1Os2 |
[
"La",
"Pm",
"Pr"
] | 12 | A3B2C | La3PmPr2 | La6 Pm2 Pr4 | 3 | [
1,
1,
1
] | 3 | [
[
3.49485925,
0,
0
],
[
0,
7.00371622,
0
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[
0,
0,
17.87539873
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] | agm003408729 | [
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[
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5.295459... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"La",
"La",
"La",
"La",
"La",
"La",
"Pm",
"Pm",
"Pr",
"Pr",
"Pr",
"Pr"
] | 2023-11-16 06:57:59 | [
0.5,
0.16666666666666666,
0.3333333333333333
] | [
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0
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0
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[
0,
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] | -55.596112 | [
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[
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[
0,
0,
0
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[
0,... | 0.000163 | 22.454124 | pbe | true | fc4f40b8192ef5d2586c9dd1b99ce753_58_La6Pm2Pr4 |
[
"Mg",
"Pb",
"Sr"
] | 12 | ABC | MgPbSr | Mg4 Pb4 Sr4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
-5.02490909,
0
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[
-8.31701647,
0,
0
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[
0,
0,
-9.06608304
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] | mp-1103314 | [
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[
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[
-7.11... | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Mg",
"Mg",
"Mg",
"Mg",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2018-07-18 18:04:47 | [
0.3333333333333333,
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0.3333333333333333
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[
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0
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[
0,
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] | -33.400765 | [
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0,
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[
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[
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[
0.02719195,
0,
0.01242733
],
[
-0.02719195,
0,
... | 0 | 4.294365 | pbe | true | 3de582c6a0152fc70a802f5b0871a40c_62_Sr4Mg4Pb4 |
[
"K",
"Os",
"P"
] | 4 | A2BC | KOsP2 | K1 P2 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
3.14798074,
0,
0
],
[
0,
3.14798074,
0
],
[
0,
0,
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] | agm004196683 | [
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[
0,
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[
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] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"Os",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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[
0,
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[
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] | -21.85032 | [
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[
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[
0,
0,
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[
0,
0,
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]
] | -0 | 2.680592 | pbe | true | c325ebf43390c8f227000d53968bc581_99_K1P2Os1 |
[
"La",
"Pu",
"Tm"
] | 3 | ABC | LaPuTm | La1 Tm1 Pu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.55745005,
0,
0
],
[
0,
3.55745005,
0
],
[
-1.77872503,
-1.77872503,
7.4227093
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] | agm001844569 | [
[
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[
1.7787250205306357,
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[
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] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Tm",
"Pu",
"La"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
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[
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0
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[
0,
0,
2.781343
]
] | -23.360067 | [
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0.012
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[
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0,
0.03323122
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[
0,
0,
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[
0,
0,
-0.02093981
]
] | -6.051358 | 7.184101 | pbe | true | db09cb277dea8c2cf3478cc6cbec02d2_107_La1Tm1Pu1 |
[
"Mg",
"Pd",
"Sn"
] | 12 | ABC | MgPdSn | Mg4 Sn4 Pd4 | 3 | [
1,
1,
1
] | 3 | [
[
4.05924465,
0,
0
],
[
0,
6.62356252,
0
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[
0,
0,
8.93083356
]
] | agm002285941 | [
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[
1.0148111625,
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[
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5... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Sn",
"Sn",
"Sn",
"Sn",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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0
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[
0,
4.5336175,
0
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[
0,
0,
4.6733723
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] | -49.521931 | [
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0,
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[
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[
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[
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0.00384469
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[
0,
0.00194956,
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[
0,
-0.00194956,
... | 0 | 5.009791 | pbe | true | 2f860c1c4ff41263f97b26862c513363_62_Mg4Sn4Pd4 |
[
"Mg",
"Pm",
"Pt"
] | 11 | A4B4C3 | Mg4Pm3Pt4 | Mg4 Pm3 Pt4 | 3 | [
1,
1,
1
] | 3 | [
[
-2.016499558,
3.992349448,
7.4139052
],
[
2.016499558,
-3.992349448,
7.4139052
],
[
2.016499558,
3.992349448,
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]
] | oqmd-9432973 | [
[
8.938545777189441e-17,
1.5330800000000004,
4.82754
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[
-2.1636844690621245e-17,
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[
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[
2.0165,
2.459270000000001,
2.586369999999999
],
[
6.0451078360070516e-18,
... | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Pm",
"Pm",
"Pm",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2024-11-01 00:00:00 | [
0.3636363636363637,
0.2727272727272727,
0.3636363636363637
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[
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0,
0
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[
0,
7.64297306,
0
],
[
0,
0,
9.05778309
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] | -54.4249 | [
0,
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0,
0,
0,
0,
0,
0,
0
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[
0,
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[
0,
0.010205,
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[
0,
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[
0,
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[
0,
0,
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[
0,
0,
0
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[
0,
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0
],
[... | -0.001425 | null | pbe | true | f41bdb95fa6861340c1b9f0d2a43c9a4_71_Pm3Mg4Pt4 |
[
"Mg",
"Pm",
"Rb"
] | 4 | A2BC | MgPmRb2 | Rb2 Pm1 Mg1 | 3 | [
1,
1,
1
] | 3 | [
[
6.54240529,
0,
0
],
[
3.27120265,
5.66588918,
0
],
[
3.27120265,
1.88862973,
5.34185155
]
] | agm002221001 | [
[
9.813607942500001,
5.665889182499999,
4.0063886625
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[
0,
0,
0
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[
6.542405295,
3.777259455,
2.670925775
],
[
3.2712026475,
1.8886297275,
1.3354628875
]
] | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Mg",
"Rb",
"Rb",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.21074834,
0,
0
],
[
0,
0.21074834,
0
],
[
0,
0,
0.21074834
]
] | -5.415807 | [
0.002,
0.023,
0.023,
0.577
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.736227 | 7.168626 | pbe | true | 8fc75394a98261a8b1527115c2bfa90e_225_Rb2Pm1Mg1 |
[
"Cd",
"Hg",
"Sb"
] | 4 | A2BC | CdHg2Sb | Cd1 Hg2 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.58157649,
0,
0
],
[
0,
4.35222836,
0.00231629
],
[
0,
0.21473457,
4.35368871
]
] | agm003174314 | [
[
2.790788245,
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1.0890012500000001
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[
0,
4.556273464458315,
4.345867803184461
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[
0,
2.2941709305416835,
2.188139696815539
],
[
2.790788245,
3.4252221974999997,
3.26700375
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Hg",
"Hg",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.657383,
0,
0
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[
0,
4.890907,
-0.00112293
],
[
0,
-0.00112304,
4.491656
]
] | -5.41881 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
-0.00239195,
-0.00254059
],
[
0,
0.00239195,
0.00254059
],
[
0,
0,
0
]
] | 0 | 1.554668 | pbe | true | dd7a75d6d2da190fa614ac9e560f9237_65_Cd1Hg2Sb1 |
[
"La",
"Sb",
"U"
] | 3 | ABC | LaSbU | La1 Sb1 U1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.684607,
3.684607
],
[
3.684607,
0,
3.684607
],
[
3.684607,
3.684607,
0
]
] | oqmd-3766698 | [
[
1.842309999999999,
1.842309999999999,
1.842309999999999
],
[
5.526919999999996,
5.526919999999996,
5.526919999999996
],
[
0,
0,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"La",
"Sb",
"U"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-0.77158,
0,
0
],
[
0,
-0.77158,
0
],
[
0,
0,
-0.77158
]
] | -19.0567 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.87601 | null | pbe | true | 344fe9731ae05b4d31dd6cd60b1b5cc6_216_La1U1Sb1 |
[
"Li",
"Ni",
"O",
"P"
] | 27 | A16B5C4D2 | Li2Ni5O16P4 | Li2 Ni5 O16 P4 | 4 | [
1,
1,
1
] | 3 | [
[
7.72157521,
-0.02792549,
-1.34469373
],
[
-2.82090373,
7.35559526,
-0.37848039
],
[
0.14145775,
-0.05275596,
5.19428959
]
] | mp-26921 | [
[
-0.38739278286174866,
2.0438745168756864,
3.1025211710740828
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[
5.429522012861749,
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[
4.767980045829271,
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... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
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