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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"N",
"Tm"
] | 12 | AB | NTm | Tm6 N6 | 2 | [
1,
1,
1
] | 3 | [
[
17.54996612,
0,
0
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[
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[
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0,
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] | agm1000010310 | [
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] | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"N",
"N",
"N",
"N",
"N",
"N",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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] | -90.568627 | [
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[
0,
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] | 0 | -0.047142 | pbe | true | b5ef0fe641b9c4f2cefa44480a4610f6_63_Tm6N6 |
[
"Na",
"Sr"
] | 4 | A3B | NaSr3 | Na1 Sr3 | 2 | [
1,
1,
1
] | 3 | [
[
4.08295121,
0,
0
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[
0,
3.96096699,
0
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[
0,
0,
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] | agm001828722 | [
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[
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] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Na"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
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[
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] | -5.864701 | [
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[
0,
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[
0,
0,
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] | 0.000008 | 4.357511 | pbe | true | bbe8a8f0be73fab1aa310d51d2d9ca9e_25_Na1Sr3 |
[
"Nb",
"Ni"
] | 4 | A3B | Nb3Ni | Nb3 Ni1 | 2 | [
1,
1,
1
] | 3 | [
[
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0
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[
0,
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[
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] | agm004109912 | [
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Nb",
"Nb",
"Nb",
"Ni"
] | 2023-11-16 06:57:59 | [
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[
0,
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]
] | 0.000001 | 6.025847 | pbe | true | 82229d2a6b8c9894d24539dc87c30b76_221_Nb3Ni1 |
[
"Na",
"Tl"
] | 8 | AB | NaTl | Na4 Tl4 | 2 | [
1,
1,
1
] | 3 | [
[
3.36255718,
0,
0
],
[
0,
11.24316268,
0
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[
0,
0,
18.62559583
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] | agm2000018296 | [
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Na",
"Na",
"Na",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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[
0,
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[
0,
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] | -14.096641 | [
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[
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] | 0 | 4.460998 | pbe | true | 1810e65b6e5601415aaa861498f6de3d_11_Na4Tl4 |
[
"Nb",
"V"
] | 8 | AB | NbV | Nb4 V4 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
5.6451218,
0
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[
0,
0,
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] | agm004452521 | [
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"V",
"V",
"V",
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] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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[
0,
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[
0,
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] | -57.31931 | [
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[
0,
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[
0,
0,
0
]
] | 3.15411 | 18.58923 | pbe | true | edfe521ae3b3ba74804a9de20db54798_216_Nb4V4 |
[
"Ni",
"S"
] | 12 | AB | NiS | Ni6 S6 | 2 | [
1,
1,
1
] | 3 | [
[
7.19926068,
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0
],
[
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[
0,
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] | agm2000048021 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Ni",
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"Ni",
"Ni",
"Ni",
"Ni",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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[
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] | -60.85122 | [
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] | -0.00002 | 12.055459 | pbe | true | 263e62d56bae10993d44bdb79ee8d299_8_Ni6S6 |
[
"Ni",
"Sc"
] | 16 | A5B3 | Ni3Sc5 | Sc10 Ni6 | 2 | [
1,
1,
1
] | 3 | [
[
7.75055093,
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0
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[
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] | agm003218437 | [
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] | [{"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"]}] | [
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"Ni",
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"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc"
] | 2023-11-16 06:57:59 | [
0.375,
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] | -0.000037 | 12.191559 | pbe | true | 5cd82782e877e52f04823698a1fc9a06_193_Sc10Ni6 |
[
"Ni",
"Ta"
] | 4 | AB | NiTa | Ta2 Ni2 | 2 | [
1,
1,
1
] | 3 | [
[
3.88454136,
0,
0
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[
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[
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] | agm004177035 | [
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Ni",
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] | 0.000674 | 4.253549 | pbe | true | 3fdfb6f9ed09bf12b9eb36fc1a8b0a5d_25_Sc3O1 |
[
"O",
"S"
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1,
1,
1
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0
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[
"O",
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1,
1
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] | 0 | 0.866806 | pbe | true | b22d768943b0aa40dd8de38eebe91382_19_Sc8O8 |
[
"O",
"Sr"
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1,
1,
1
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0
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"Sr",
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] | 0 | -0.001038 | pbe | true | 7a82d2650326bf76e29ecca26160042a_139_Sr3O4 |
[
"O",
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1,
1
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] | -0.000002 | 0 | pbe | true | 78d891d8762bf20342fdff57b0981855_19_U4O12 |
[
"O",
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1,
1,
1
] | 3 | [
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0
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] | 0.072288 | -0.000082 | pbe | true | 129687883f72ffc94c424570458532b2_6_Y2O3 |
[
"Os",
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1,
1,
1
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[
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0
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[
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"Os",
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] | -0.000022 | 8.224921 | pbe | true | dfa1583cb15d28ec818e27ace75fba15_194_Os4Pt2 |
[
"Os",
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1,
1
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"Zn",
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"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Os",
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"Os",
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] | 2023-11-16 06:57:59 | [
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] | -0 | 6.394551 | pbe | true | 42fdfc03d6190cc66c8c98c6ed8d88b4_62_Zn8Os4 |
[
"P",
"Sm"
] | 4 | A3B | PSm3 | Sm3 P1 | 2 | [
1,
1,
1
] | 3 | [
[
3.79024656,
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0
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[
0,
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[
"Pb",
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1,
1,
1
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[
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1,
1
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] | -0 | 6.573227 | pbe | true | c2e0c711bdbf35db3fbcb8f4e3897687_62_Tl12Pb4 |
[
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1
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
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] | 2023-11-16 06:57:59 | [
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[
-0.00975056,
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] | 0 | 2.844911 | pbe | true | 64a02e2710413823cc3eb6a1a6803130_39_Pd8S16 |
[
"Pd",
"Se"
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1,
1,
1
] | 3 | [
[
17.54931937,
0,
0
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[
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0
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[
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"Pd",
"Pd",
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"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
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0.5
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] | 0.236474 | 9.144634 | pbe | true | c81f6e5d1a9e76370688d1c5b2563a50_6_Pd3Se3 |
[
"Pd",
"Sn"
] | 4 | AB | PdSn | Pd1 Sn1 | 2 | [
1,
1,
1
] | 3 | [
[
4.120680956,
0,
0
],
[
-2.060340478,
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0
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[
0,
0,
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] | oqmd-5381192 | [
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] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Pd",
"Pd",
"Sn",
"Sn"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
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[
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[
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] | null | null | pbe | true | e2a91b30ee798bfb2896bd92dbb2d20c_194_Sn2Pd2 |
[
"Pd",
"Sm"
] | 8 | A3B | Pd3Sm | Sm2 Pd6 | 2 | [
1,
1,
1
] | 3 | [
[
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1e-8,
0
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[
2e-8,
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[
-1e-8,
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] | agm002234267 | [
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] | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
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[
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[
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[
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] | -46.878738 | [
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[
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] | 0 | 1.847246 | pbe | true | bcb8a6e4bf2249861fe27af5579b274a_194_Sm2Pd6 |
[
"Pd",
"Zn"
] | 2 | AB | PdZn | Pd1 Zn1 | 2 | [
1,
1,
1
] | 3 | [
[
2.82631961,
0,
0
],
[
0,
2.82631961,
0
],
[
0,
0,
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]
] | oqmd-6197703 | [
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[
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0
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Pd",
"Zn"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
67.22274805,
0,
0
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[
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67.22274805,
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[
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] | -7.56122 | [
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0
] | [
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0,
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[
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]
] | null | null | pbe | true | c8a4516085d6bdf6f1d40b592f1e48f3_123_Zn1Pd1 |
[
"Pd",
"Zn"
] | 6 | A2B | PdZn2 | Zn4 Pd2 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
2.48136932,
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[
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1.43261925,
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] | agm001630898 | [
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3.72205398125,
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] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Zn",
"Zn",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -0.000004 | 2.490472 | pbe | true | df0fabb036b755b347156c611d8f1d84_227_Zn4Pd2 |
[
"Pr",
"Sm"
] | 5 | A4B | Pr4Sm | Pr4 Sm1 | 2 | [
1,
1,
1
] | 3 | [
[
5.90464105,
0,
0
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[
0,
5.90464105,
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[
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Pr",
"Pr",
"Pr",
"Pr",
"Sm"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
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[
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[
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[
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[
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] | 0.544668 | 9.594423 | pbe | true | 4cffcf35564778c50ece4b976f66f8b5_221_Pr4Sm1 |
[
"Pr",
"Tm"
] | 10 | A3B2 | Pr3Tm2 | Pr6 Tm4 | 2 | [
1,
1,
1
] | 3 | [
[
6.30352965,
0,
0
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[
0,
6.45363426,
0
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[
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Tm",
"Tm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
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[
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[
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] | -44.992967 | [
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0,
-0.00088986,
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[
0,
0.00088986,
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]
] | -0.000179 | 15.317269 | pbe | true | fd473dea6ec05a245a50eabafc902661_72_Pr6Tm4 |
[
"Pt",
"Y"
] | 8 | A3B | Pt3Y | Y2 Pt6 | 2 | [
1,
1,
1
] | 3 | [
[
5.3040583,
0,
0
],
[
0,
5.3040583,
0
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[
0,
0,
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]
] | agm005500004 | [
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0,
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[
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[
0,
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[
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] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
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0,
0
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[
0,
4.05523,
0
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[
0,
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]
] | -54.534416 | [
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[
0,
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[
0,
0,
0
]
] | 0.000031 | 12.866973 | pbe | true | 95f52a019ff4e9bd14d74ccff187458e_223_Y2Pt6 |
[
"Rb",
"S"
] | 2 | AB | RbS | Rb1 S1 | 2 | [
1,
1,
1
] | 3 | [
[
5.07583763,
1.0798495,
3.4021892
],
[
-1.61587728,
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],
[
-3.1849509,
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]
] | mp-1179681 | [
[
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2.58203030764395
],
[
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] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Rb",
"S"
] | 2019-01-11 09:05:03 | [
0.5,
0.5
] | [
[
-0.11988248,
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[
-0.3169529,
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],
[
0.11799406,
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]
] | -6.113233 | [
0,
0.012
] | [
[
-0.00813427,
0.00127374,
0.00571178
],
[
0.00813427,
-0.00127374,
-0.00571178
]
] | 0.012 | 0.916753 | pbe | true | 999c94a00a4e9e8527dbbfb3e3d2649a_25_Rb1S1 |
[
"Rb",
"Rh"
] | 2 | AB | RbRh | Rb1 Rh1 | 2 | [
1,
1,
1
] | 3 | [
[
3.78240373,
0,
0
],
[
0,
3.78240373,
0
],
[
0,
0,
3.78240373
]
] | agm002180254 | [
[
0,
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0
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[
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]
] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Rb"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
2.0615253,
0,
0
],
[
0,
2.0615253,
0
],
[
0,
0,
2.0615253
]
] | -5.706814 | [
0.488,
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] | [
[
0,
0,
0
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[
0,
0,
0
]
] | 0.468832 | 2.447301 | pbe | true | 6a73c26e4d64b32ae7a616f610d34558_221_Rb1Rh1 |
[
"Re",
"Sb"
] | 4 | A3B | ReSb3 | Re1 Sb3 | 2 | [
1,
1,
1
] | 3 | [
[
3.26921615,
0,
0
],
[
0,
3.1943133,
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],
[
0,
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]
] | agm003990217 | [
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0,
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[
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[
0,
1.7725253200000002,
4.64256319
],
[
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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0,
0
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[
0,
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[
0,
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]
] | -23.593774 | [
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] | [
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[
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[
0,
0,
0
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[
0,
0.00282323,
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]
] | 0.000003 | 2.609457 | pbe | true | 1a783120bf93e30637f3b5274f789ff1_10_Re1Sb3 |
[
"Re",
"Sc"
] | 6 | AB | ReSc | Sc3 Re3 | 2 | [
1,
1,
1
] | 3 | [
[
1.58302898,
5.10750871,
0.00077947
],
[
-1.58302898,
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],
[
0,
2.51900936,
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]
] | agm005444997 | [
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[
0,
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[
0,
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[
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]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Sc",
"Re",
"Re",
"Re"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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0
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[
0,
11.855487,
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],
[
0,
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]
] | -56.425996 | [
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0,
0,
0
] | [
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[
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[
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[
0,
0,
0
],
[
0,
-0.00618603,
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]
] | -0.00022 | 6.022141 | pbe | true | 58142d212882715fdaeeea90bb28cca1_12_Sc3Re3 |
[
"Re",
"Sr"
] | 6 | A5B | ReSr5 | Sr5 Re1 | 2 | [
1,
1,
1
] | 3 | [
[
2.92318496,
7.94459772,
-1.28861166
],
[
-2.92318496,
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],
[
0,
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]
] | agm005461180 | [
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[
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[
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[
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] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Re"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.8333333333333334
] | [
[
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0,
0
],
[
0,
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1.9278301
],
[
0,
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]
] | -16.967022 | [
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0.004,
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0.004,
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] | [
[
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[
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[
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[
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[
0,
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[
0,
0,
0
]
] | -0.904928 | 4.96203 | pbe | true | 0551356cf8d7f34c05d61adb17aa6e87_12_Sr5Re1 |
[
"Re",
"Te"
] | 9 | A5B4 | Re5Te4 | Re5 Te4 | 2 | [
1,
1,
1
] | 3 | [
[
-5.48321366,
5.48321366,
1.54873621
],
[
5.48321366,
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[
5.48321366,
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]
] | agm005501752 | [
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0,
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[
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[
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],
[
3.2296671295552337,
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]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Re",
"Re",
"Re",
"Re",
"Re",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.5555555555555556,
0.4444444444444444
] | [
[
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0,
0
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[
0,
8.546096,
0
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[
0,
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]
] | -69.318792 | [
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0.006,
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[
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[
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[
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[
-0.00455399,
0,
0
],
[
0.00455399,
0,
0
]
] | 0.248318 | 7.031176 | pbe | true | de1fb48f4701059b505692e5c89a20d4_139_Re5Te4 |
[
"Re",
"Tl"
] | 4 | A3B | ReTl3 | Tl3 Re1 | 2 | [
1,
1,
1
] | 3 | [
[
3.07647391,
-0.02158985,
0
],
[
-1.23612451,
2.81729551,
0
],
[
0,
0,
11.16142229
]
] | agm004155821 | [
[
0,
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0
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[
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[
0,
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[
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"Tl",
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[
"Re",
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1,
1
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[
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"Tm",
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] | -0.000001 | 8.400199 | pbe | true | b52b0d05d772f31916cf1ded77e40293_11_Tm6Re2 |
[
"Re",
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1,
1,
1
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"Zn",
"Zn",
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[
"Rh",
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1,
1,
1
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"Rh",
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] | 0.000002 | 2.383321 | pbe | true | ea8cc4b7aabd7d41546ed21a5b92fe40_225_Zr1Rh2 |
[
"Ru",
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1,
1,
1
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[
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
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"S",
"S",
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"S",
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[
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] | 0 | 9.210519 | pbe | true | 8faacd64e0b3992dc1a071cf423f160b_13_Ru4S12 |
[
"Ru",
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1,
1,
1
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] | 0.00001 | 2.883673 | pbe | true | 9dd8cc75adf264e338a1f40dedc7b9c5_8_Sb4Ru2 |
[
"Ru",
"V"
] | 6 | A5B | Ru5V | V1 Ru5 | 2 | [
1,
1,
1
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[
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0
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[
0,
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[
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"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
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[
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] | 0.000001 | 5.988986 | pbe | true | 039abbbaa955cb3483dbfbc0cb634ef1_65_V1Ru5 |
[
"Sb",
"Zn"
] | 4 | A3B | SbZn3 | Zn3 Sb1 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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[
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"Sb",
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"Zn",
"Zn"
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[
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[
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[
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] | 0 | 1.764698 | pbe | true | 662743437a4575b96c5f7fd90d9eed8e_99_Zn3Sb1 |
[
"Ru",
"Y"
] | 3 | A2B | Ru2Y | Y1 Ru2 | 2 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ru",
"Ru",
"Y"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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[
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[
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] | -24.789056 | [
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0
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[
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[
0,
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0
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] | -0.000001 | 3.898288 | pbe | true | 6a6f447ef2aa8666f2c6e49d91cd7cfd_139_Y1Ru2 |
[
"S",
"Tl"
] | 12 | A2B | STl2 | Tl8 S4 | 2 | [
1,
1,
1
] | 3 | [
[
6.50987575,
0,
0
],
[
0,
12.08865543,
0
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[
0,
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[
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[
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1,
1
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] | -0.000028 | 8.960815 | pbe | true | 101b502bd016e113b09b07daca3dcf44_65_Sc5Zn1 |
[
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] | 0.000009 | -0.143549 | pbe | true | 56fa3f9093e3d3b82e32630e50c2e02f_62_Sr8Si4 |
[
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1,
1
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] | -0.000104 | 14.202949 | pbe | true | 1b848cc30879c1fde00316268adc8481_194_Tb2Sm6 |
[
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] | 0.000045 | 14.647923 | pbe | true | 0ead8ac48902b1367e15f630d594b2b6_166_Sm3Tm8 |
[
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1
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] | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
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[
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[
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] | 0.000826 | 4.825429 | pbe | true | 7b724b21e72fb4d941ce85aee1e4cc0a_225_Sm3Zn1 |
[
"Ta",
"Te"
] | 6 | A2B | TaTe2 | Ta2 Te4 | 2 | [
1,
1,
1
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[
1.80317075,
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0
],
[
1.80317075,
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[
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"Ta",
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"Te",
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] | -0.000006 | 4.070758 | pbe | true | 376a977155f98c06f75c1ddee17fbdb3_63_Ta2Te4 |
[
"Ta",
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] | 5 | A4B | TaZn4 | Ta1 Zn4 | 2 | [
1,
1,
1
] | 3 | [
[
-3.06287038,
3.06287038,
3.06287038
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[
3.06287038,
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ta",
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"Zn",
"Zn",
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] | 1.660967 | 4.406633 | pbe | true | 19b7bb7db54641bf207ddd0f20a22ea7_229_Ta1Zn4 |
[
"Tb",
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1,
1,
1
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[
0,
4.38811402,
4.38811402
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[
4.38811402,
0,
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4.38811402,
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Tb",
"Tb",
"Tb",
"Tb",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
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[
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[
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[
0,
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] | -0.011174 | null | pbe | true | c151233e34a9416f40a2a912c90b34a5_227_Tb4Zn2 |
[
"Tc",
"Tm"
] | 7 | A6B | Tc6Tm | Tm1 Tc6 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
-1.94967284,
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] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
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[
0,
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[
0,
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] | 0.000017 | 6.25361 | pbe | true | 7da251103a6003427a107927043f4f18_229_Tm1Tc6 |
[
"Tc",
"W"
] | 3 | A2B | Tc2W | Tc2 W1 | 2 | [
1,
1,
1
] | 3 | [
[
6.28059995,
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0
],
[
5.06386802,
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0
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"Tc",
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"W"
] | 2023-11-16 06:57:59 | [
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[
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0
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[
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[
0,
0,
0
]
] | 0.000021 | 2.269557 | pbe | true | de6719268ed7032217f5c202db8a738e_139_Tc2W1 |
[
"Te",
"Zn"
] | 6 | AB | TeZn | Zn3 Te3 | 2 | [
1,
1,
1
] | 3 | [
[
18.53985042,
0,
0
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[
-9.26992521,
16.05598145,
0
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[
0,
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"Te",
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0.5,
0.5
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[
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[
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0
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[
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0
]
] | 0.003623 | 2.925872 | pbe | true | 108bc8617ffca96f8b791212b2cfcf4d_6_Zn3Te3 |
[
"Ti",
"V"
] | 8 | AB | TiV | Ti4 V4 | 2 | [
1,
1,
1
] | 3 | [
[
5.79166,
0,
0
],
[
0,
5.79166,
0
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[
0,
0,
5.79166
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] | agm004452828 | [
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[
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[
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] | [{"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Ti",
"Ti",
"Ti",
"Ti",
"V",
"V",
"V",
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] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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2.6201653,
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[
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] | -50.89797 | [
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1.516,
2.703,
2.703,
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[
0,
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[
0,
0,
0
]
] | 19.667725 | 7.181056 | pbe | true | e7f39451362a39cf8824c63b154b0fb9_216_Ti4V4 |
[
"Ti",
"W"
] | 8 | AB | TiW | Ti4 W4 | 2 | [
1,
1,
1
] | 3 | [
[
5.78859186,
0,
0
],
[
0,
5.78859186,
0
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[
0,
0,
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] | agm004452841 | [
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1.447147965,
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[
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[
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] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Ti",
"Ti",
"Ti",
"W",
"W",
"W",
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] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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4.247877,
0
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[
0,
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]
] | -61.329085 | [
0.369,
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0.369,
0.369,
0.956,
0.956,
0.956,
0.956
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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
]
] | 5.943821 | 17.417706 | pbe | true | 00f54141bb4485fb9ceba2bab611a8d3_216_Ti4W4 |
[
"Ac",
"Ag",
"Ba"
] | 12 | A6B5C | Ac5Ag6Ba | Ba1 Ac5 Ag6 | 3 | [
1,
1,
1
] | 3 | [
[
5.35812294,
-0.03203715,
1.78563659
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[
0.04272085,
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ba",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.4166666666666667,
0.5,
0.08333333333333333
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[
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]
] | -42.490296 | [
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[
0.00063886,
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-0.00194125
],
[
0.0006534,
0.00135016,
-0.00193641
]
] | 0 | 9.993827 | pbe | true | 2c4458a19fc11d751ea9cc73a053857b_65_Ba1Ac5Ag6 |
[
"Ac",
"Ag",
"Na"
] | 12 | A8B3C | AcAg8Na3 | Na3 Ac1 Ag8 | 3 | [
1,
1,
1
] | 3 | [
[
5.73043501,
1e-8,
0
],
[
-2.86521799,
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0
],
[
0,
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] | agm005984428 | [
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[
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[
1.4401605455109179,
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Na",
"Na",
"Na",
"Ac",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.6666666666666666,
0.25
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[
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[
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] | -0.000007 | 6.199104 | pbe | true | 81f4bca38c70c3ffea14c285bf65446c_156_Na3Ac1Ag8 |
[
"Ac",
"Au",
"Zn"
] | 7 | A3B3C | Ac3AuZn3 | Ac3 Zn3 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.58364471,
0,
-0.99996234
],
[
-0.20015754,
3.94960137,
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[
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] | agm005943203 | [
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ac",
"Ac",
"Ac",
"Zn",
"Zn",
"Zn",
"Au"
] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 6.442623 | pbe | true | dcf90d7b1dc71b240156d0085f1806d3_44_Ac3Zn3Au1 |
[
"Ac",
"Ba",
"K"
] | 3 | ABC | AcBaK | K1 Ba1 Ac1 | 3 | [
1,
1,
1
] | 3 | [
[
4.18833858,
0,
0
],
[
-2.09416929,
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0
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[
0,
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] | agm001279937 | [
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"Ac",
"Ba"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -6.630849 | [
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[
0,
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[
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]
] | 0.000903 | 4.524469 | pbe | true | b5e26fc146f7ef031472431f618601a2_156_K1Ba1Ac1 |
[
"Ac",
"Ba",
"La"
] | 8 | A5B2C | Ac5BaLa2 | Ba1 Ac5 La2 | 3 | [
1,
1,
1
] | 3 | [
[
3.78874471,
0.00000199,
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[
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] | agm005989034 | [
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Ba",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.625,
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[
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] | -31.254552 | [
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[
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]
] | 0.000076 | 14.467763 | pbe | true | c4679ef3d2a6f96c3b498e9cb874338a_71_Ba1Ac5La2 |
[
"Ac",
"Cd",
"Nd"
] | 4 | A2BC | AcCd2Nd | Ac1 Nd1 Cd2 | 3 | [
1,
1,
1
] | 3 | [
[
5.61645843,
-0.00030263,
-0.00020812
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[
2.80796715,
4.86350531,
0.00018605
],
[
2.80797201,
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4.5854168
]
] | agm002261581 | [
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2.808307277310263,
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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": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Ac",
"Nd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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[
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[
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]
] | -11.846355 | [
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[
0.00153675,
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[
-0.00262182,
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]
] | 0.463195 | 5.471793 | pbe | true | 0efc14920d14d03513b9d34efc784aed_225_Ac1Nd1Cd2 |
[
"Ac",
"Ce",
"Ir"
] | 4 | A2BC | AcCe2Ir | Ac1 Ce2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.68962544,
0,
0
],
[
0,
3.68962544,
0
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[
0,
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] | agm001143616 | [
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[
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[
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ac",
"Ir",
"Ce",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.1200511,
0,
0
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[
0,
2.1200511,
0
],
[
0,
0,
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]
] | -25.954509 | [
0.031,
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0.409,
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] | [
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[
0,
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[
0,
0,
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[
0,
0,
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]
] | 1.057893 | 9.576573 | pbe | true | 9484ae0ad8f74e0593e447e16af2afb1_123_Ac1Ce2Ir1 |
[
"Ac",
"Ce",
"Pd"
] | 16 | A12B3C | Ac3CePd12 | Ac3 Ce1 Pd12 | 3 | [
1,
1,
1
] | 3 | [
[
4.27612317,
0,
0
],
[
0,
4.27612317,
0
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[
0,
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] | agm005918207 | [
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[
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Ac",
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"Ac",
"Ce",
"Pd",
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.1875,
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0.75
] | [
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[
0,
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[
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] | -92.740388 | [
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0.01,
0.001,
0.001,
0.01,
0.01,
0.001,
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[
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[
0,
0,
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[
0,
0,
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]
] | -0.181953 | 6.972915 | pbe | true | 730976a2a747b80524b713075bc13bb5_123_Ac3Ce1Pd12 |
[
"Ac",
"Co",
"Tl"
] | 12 | A4BC | Ac4CoTl | Ac8 Tl2 Co2 | 3 | [
1,
1,
1
] | 3 | [
[
6.20885921,
-0.00386742,
-2.1060004
],
[
-0.99334241,
6.90830428,
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],
[
0.01108077,
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]
] | agm005767950 | [
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Tl",
"Tl",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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] | 0.000031 | 11.874663 | pbe | true | fc235d6dfe24e2adf10e82d0c8612b31_12_Ac8Tl2Co2 |
[
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"Rh"
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1,
1,
1
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] | 2023-11-16 06:57:59 | [
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] | 0 | 10.80676 | pbe | true | a9aa2002c00ea3bfcbef17536a0b6627_160_Ac3Cu1Rh8 |
[
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1
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[
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1,
1,
1
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] | -0.00012 | 25.5791 | pbe | true | 18cf5542bd1fd6d9b5bcf990176cf0ea_15_Ac10Nd4Er2 |
[
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1,
1
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"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
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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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],
[
-0.00126915,
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]
] | 0.003345 | 51.643677 | pbe | true | 7ececa84265789609b0c3f7f159a85f9_230_K20Tl12Br48 |
[
"Ac",
"Ge",
"Os"
] | 5 | A3BC | AcGe3Os | Ac1 Ge3 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
4.2114234,
0.00000102,
-1.69698379
],
[
-0.68379877,
4.15553744,
-1.6969879
],
[
0.00187409,
0.00220345,
6.07889861
]
] | agm005726418 | [
[
3.5264165956009523,
4.154116138815757,
2.6772779964928777
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[
0.5641423923804458,
3.1450829036290564,
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[
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[
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3.69893162836987
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[
2.3144235397892037,
2.7263874113597915,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Ac",
"Ge",
"Ge",
"Ge",
"Os"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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0.01642921
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[
0.00779719,
3.7490592,
0.01934727
],
[
0.01642921,
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3.7806423
]
] | -31.646661 | [
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0,
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0
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[
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[
-0.00039056,
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]
] | -0.000001 | 2.142144 | pbe | true | 1308c6ad3e660b86d411d8844f909912_107_Ac1Ge3Os1 |
[
"Ac",
"Ge",
"Pu"
] | 4 | A2BC | AcGe2Pu | Ac1 Pu1 Ge2 | 3 | [
1,
1,
1
] | 3 | [
[
4.748766,
0,
0
],
[
2.374383,
4.11255199,
0
],
[
2.374383,
1.37085067,
5.81362516
]
] | agm001926696 | [
[
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2.74170133,
2.90681258
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[
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1.3708520491334522,
1.0821616748927712
],
[
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4.112550610866548,
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Ac",
"Ge",
"Ge",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.7793666,
0,
0
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[
0,
1.7793666,
0
],
[
0,
0,
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]
] | -29.279642 | [
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-0.022,
5.133
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[
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[
0,
0,
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[
0,
0,
0
]
] | 5.255076 | 11.074807 | pbe | true | 2ebafc09ca739601a5315a96f601ebed_166_Ac1Pu1Ge2 |
[
"Ac",
"Ge",
"Th"
] | 3 | ABC | AcGeTh | Ac1 Th1 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
4.52808959,
0,
0
],
[
0,
4.99452716,
0
],
[
0,
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4.3253874
]
] | agm001259330 | [
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1.441795785582042
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0
],
[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Ac",
"Ge",
"Th"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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] | -16.571161 | [
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0,
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0
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[
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0,
0
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[
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0,
0
]
] | 0.000026 | 3.913671 | pbe | true | 559c490256f2ea5b2b814b95e2481f52_156_Ac1Th1Ge1 |
[
"Ac",
"In",
"La"
] | 6 | A4BC | Ac4InLa | Ac4 La1 In1 | 3 | [
1,
1,
1
] | 3 | [
[
7.15320727,
0,
0
],
[
3.57660363,
6.19485921,
0
],
[
3.57660363,
2.06495307,
5.84056928
]
] | agm001177038 | [
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0.724023834567488
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[
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[
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[
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"In",
"La"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
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0
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[
0,
0.95083,
0
],
[
0,
0,
0.95083
]
] | -22.355666 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00067486
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[
0,
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[
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[
0.00055102,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000324 | 8.480484 | pbe | true | 0196561a5997f2b90dc97cec20d37126_216_Ac4La1In1 |
[
"Ac",
"In",
"Tm"
] | 4 | A2BC | AcInTm2 | Ac1 Tm2 In1 | 3 | [
1,
1,
1
] | 3 | [
[
3.58804857,
0,
0
],
[
1.79402428,
3.10734121,
0
],
[
1.79402428,
1.0357804,
11.94369989
]
] | agm001970822 | [
[
0,
0,
0
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[
1.794026075016633,
1.0357814367727531,
8.388001550306543
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[
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3.107340173227247,
3.5556983396934574
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[
3.5880485650000002,
2.071560805,
5.971849945
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ac",
"Tm",
"Tm",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.94996464,
0,
0
],
[
0,
0.94996464,
0
],
[
0,
0,
1.1710705
]
] | -15.482408 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
-0.00116758
],
[
0,
0,
0.00116758
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[
0,
0,
0
]
] | -0.000026 | 5.313683 | pbe | true | aef2664158d8e9618d77da3b413c68e9_166_Ac1Tm2In1 |
[
"Ac",
"Lu",
"Tb"
] | 3 | ABC | AcLuTb | Ac1 Tb1 Lu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.55057429,
0,
0
],
[
0,
5.8302571,
0
],
[
0,
-2.91512855,
5.04915076
]
] | agm001276371 | [
[
0.5858233478870313,
0,
0
],
[
0.5989588750016008,
-2.9151285546580315e-8,
3.366100523497169
],
[
2.365792067111368,
2.9151285791512858,
1.6830502365028306
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Ac",
"Lu",
"Tb"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.3279703,
0,
0
],
[
0,
1.5483202,
0
],
[
0,
0,
1.5483202
]
] | -12.782262 | [
0.002,
0.004,
0.004
] | [
[
0.00430173,
0,
0
],
[
-0.00325893,
0,
0
],
[
-0.0010428,
0,
0
]
] | 0.017176 | 4.637168 | pbe | true | bb23c221cb8aa4b693143df8c2bfc0db_156_Ac1Tb1Lu1 |
[
"Ac",
"La",
"Nd"
] | 12 | A7B4C | Ac4La7Nd | Ac4 La7 Nd1 | 3 | [
1,
1,
1
] | 3 | [
[
6.87181296,
-1.97296282,
2.83939489
],
[
0.77877572,
6.17303149,
2.42763658
],
[
3.08822308,
-2.51438675,
11.55808598
]
] | agm006059020 | [
[
4.528037832441505,
2.7793439789462697,
6.774665712645215
],
[
6.210773927558494,
-1.0936620589462693,
10.050451737354784
],
[
8.365990286079647,
1.4475944732537678,
11.98804899204831
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[
2.3728214739203533,
0.2380874467462319,
4.837068457951689
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[
8.680674327259325,
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14.876369404814012
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[
2.0581374327406756,
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1.948748045185987
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[
2.8420484768119754,
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[
7.896763283188025,
1.8443611681225316,
8.151506291989353
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[
4.929475013709261,
2.484810178184555,
10.594510275335837
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[
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1.419697445
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[
5.809336746290738,
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6.230607174664162
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[
0,
0,
0
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"La",
"La",
"La",
"La",
"La",
"La",
"La",
"Nd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5833333333333334,
0.08333333333333333
] | [
[
1.4966774,
-0.01309948,
0.03936672
],
[
-0.01309964,
1.5444032,
-0.04579204
],
[
0.03936684,
-0.045792,
1.5301255
]
] | -55.446121 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00005446,
0.00403266,
0.00172672
],
[
0.00005446,
-0.00403266,
-0.00172672
],
[
-0.0003238,
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-0.00298568
],
[
0.0003238,
0.00186502,
0.00298568
],
[
0.00209991,
0.0017861,
0.00195382
],
[
-0.00209991,
-0.0017861,
-0.00195382
],
[
-0.0013508,
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0.00418652
],
[
0.0013508,
0.00196116,
-0.00418652
],
[
0.00173929,
0.00033457,
-0.00274958
],
[
0,
0,
0
],
[
-0.00173929,
-0.00033457,
0.00274958
],
[
0,
0,
0
]
] | -0.000002 | 19.10863 | pbe | true | e836199b9bd2ec2fb0347474f9abfb99_2_Ac4La7Nd1 |
[
"Ac",
"Lu",
"Rb"
] | 4 | A2BC | AcLuRb2 | Rb2 Ac1 Lu1 | 3 | [
1,
1,
1
] | 3 | [
[
6.61822714,
-0.00003306,
0.00003128
],
[
3.30908494,
5.73180651,
0.0000036
],
[
3.30912956,
1.91096126,
5.40390318
]
] | agm002351381 | [
[
3.3091124946823585,
1.910692255881199,
1.3509810565012392
],
[
9.927333546397655,
5.732037275380316,
4.052942845334569
],
[
6.6182289599847595,
-0.0000273090651703,
0.000031496152184
],
[
6.618217974182973,
3.821361126281434,
2.7019668144040963
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Ac",
"Lu",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.94448036,
0.03749188,
-0.04828997
],
[
0.03749196,
0.74200726,
-0.13963535
],
[
-0.04828993,
-0.13963534,
0.84127337
]
] | -7.258311 | [
0.244,
0.284,
0.021,
0.021
] | [
[
-0.00000312,
-0.00000707,
0.00000646
],
[
-0.00000375,
0.00000917,
0.00000948
],
[
-0.00006952,
-0.00003831,
0.00001981
],
[
0.00007639,
0.00003621,
-0.00003575
]
] | 1.767479 | 5.353918 | pbe | true | ceec14511c7982ae297d4579fcc7ce6a_225_Rb2Ac1Lu1 |
[
"Ac",
"Mg",
"Si"
] | 10 | A3BC | AcMgSi3 | Ac2 Mg2 Si6 | 3 | [
1,
1,
1
] | 3 | [
[
4.08851703,
0,
0
],
[
0,
4.47058094,
0
],
[
0,
-2.23529047,
12.02329184
]
] | agm003728814 | [
[
1.0221292575,
-0.0000022352904699919472,
1.8661983690014785
],
[
3.0663877725,
2.23529270529047,
10.157093470998522
],
[
1.0221292575,
2.23528823470953,
7.1066975230234375
],
[
3.0663877725,
0.0000022352904700671544,
4.916594316976563
],
[
1.0221292575,
-0.000002235290470094016,
8.886062235561415
],
[
3.0663877725,
2.23529270529047,
3.137229604438586
],
[
1.0221292575,
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11.388312100398755
],
[
3.0663877725,
2.235292682937565,
0.6349797396012449
],
[
3.0663877725,
-2.8104665024318364e-17,
7.581209239712551
],
[
1.0221292575,
2.23529047,
4.44208260028745
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ac",
"Ac",
"Mg",
"Mg",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.52219033,
0,
0
],
[
0,
0.612127,
0
],
[
0,
0,
0.26148376
]
] | -47.029382 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00085804
],
[
0,
0,
-0.00085804
],
[
0,
0,
-0.00491702
],
[
0,
0,
0.00491702
],
[
0,
0,
-0.00152759
],
[
0,
0,
0.00152759
],
[
0,
0,
-0.00100962
],
[
0,
0,
0.00100962
],
[
0,
0,
0.00640154
],
[
0,
0,
-0.00640154
]
] | 0.000004 | 5.319101 | pbe | true | c35458aea0c381709bcbdfa1c189dd22_63_Ac2Mg2Si6 |
[
"Ac",
"Na",
"Zn"
] | 4 | A2BC | Ac2NaZn | Na1 Ac2 Zn1 | 3 | [
1,
1,
1
] | 3 | [
[
3.90356431,
0,
0
],
[
1.95178215,
3.38058586,
0
],
[
1.95178215,
1.12686195,
12.25579226
]
] | agm001955810 | [
[
0,
0,
0
],
[
1.9517840833059623,
1.1268630666349644,
8.425989786422253
],
[
5.855344526694038,
3.3805847433650356,
3.8298024735777463
],
[
3.9035643049999997,
2.253723905,
6.12789613
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Na",
"Ac",
"Ac",
"Zn"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.7766282,
0,
0
],
[
0,
0.7766282,
0
],
[
0,
0,
1.0746926
]
] | -10.400064 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00902003
],
[
0,
0,
0.00902003
],
[
0,
0,
0
]
] | -0.000032 | 4.789632 | pbe | true | 8e18ff1fb3c295e60392d46daad8e717_166_Na1Ac2Zn1 |
[
"Ac",
"Nd",
"Pr"
] | 10 | A7B2C | AcNd2Pr7 | Ac1 Pr7 Nd2 | 3 | [
1,
1,
1
] | 3 | [
[
6.70379485,
-0.93283129,
1.42083508
],
[
-2.3290434,
7.26875094,
-5.49801848
],
[
2.97616388,
-2.05607653,
9.77911712
]
] | agm005856785 | [
[
0,
0,
0
],
[
5.262524247061274,
2.8773081292163867,
0.3461740994558445
],
[
2.0883910829387267,
1.402534990783614,
5.3557596205441556
],
[
5.202578795527298,
1.8993687800014651,
3.7892118971264726
],
[
2.148336534472702,
2.380474339998535,
1.9127218228735279
],
[
0.7386031841900743,
6.307846241397723,
-2.896226383843046
],
[
6.612312145809926,
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8.598160103843046
],
[
2.187375725,
3.167959825,
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],
[
1.0258332244599182,
5.364574203034862,
0.7140873016962243
],
[
6.3250821055400825,
-1.0847310830348607,
4.987846418303776
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Ac",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.7
] | [
[
1.202717,
-0.05820338,
-0.00204845
],
[
-0.05820346,
1.0967811,
0.0509349
],
[
-0.00204844,
0.05093491,
1.0903517
]
] | -46.415096 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00208612,
0.00103311,
-0.00176883
],
[
0.00208612,
-0.00103311,
0.00176883
],
[
0.00058293,
0.00016299,
0.0022662
],
[
-0.00058293,
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-0.0022662
],
[
-0.00187253,
0.00126862,
0.00367091
],
[
0.00187253,
-0.00126862,
-0.00367091
],
[
0,
0,
0
],
[
0.00003256,
-0.00040483,
-0.00520483
],
[
-0.00003256,
0.00040483,
0.00520483
]
] | -0 | 15.493707 | pbe | true | 6369236840e60f76a3c0b3b23b5acf52_2_Ac1Pr7Nd2 |
[
"Ac",
"Np",
"P"
] | 12 | ABC | AcNpP | Ac4 Np4 P4 | 3 | [
1,
1,
1
] | 3 | [
[
7.77152887,
-0.57818047,
0
],
[
-3.48427814,
6.97070725,
0
],
[
-2.14362536,
-3.19626339,
6.30452767
]
] | agm001058929 | [
[
3.0146949012500004,
1.4535865774999999,
1.5761319175
],
[
-1.94288221375,
0.1445451175000002,
4.7283957525
],
[
1.94288222125,
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4.7283957525
],
[
1.2725558312500005,
4.9389402025,
1.5761319175
],
[
-3.8683383875169097,
4.911323342043683,
3.152263835
],
[
5.6453295499830904,
0.8477892470436829,
0
],
[
0.3840602525169099,
2.0593839079563176,
3.152263835
],
[
-1.3580788199830902,
5.544737532956318,
0
],
[
-1.7421390684952314,
3.4853536249999997,
1.897370929038879
],
[
9.952314694566764e-10,
4.4184440361732414e-17,
1.254892905961121
],
[
2.1436253690047677,
3.1962633900000004,
5.049634764038879
],
[
-1.7421390665047682,
3.485353625,
4.4071567409611205
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"P",
"P",
"P",
"P",
"Np",
"Np",
"Np",
"Np"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.0359066,
0.02585801,
0
],
[
0.02585801,
1.0571202,
0
],
[
0,
0,
1.5494052
]
] | -94.929595 | [
0.079,
0.079,
0.079,
0.079,
-0.065,
-0.065,
-0.065,
-0.065,
3.625,
3.625,
3.625,
3.625
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0011252,
0.00075463,
0
],
[
-0.0011252,
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0
],
[
0.0011252,
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0
],
[
0.0011252,
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0
],
[
0,
0,
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],
[
0,
0,
0.00376208
],
[
0,
0,
-0.00376208
],
[
0,
0,
0.00376208
]
] | 15.754054 | 26.797743 | pbe | true | fb366b4a7338f395ae5e0e09980b86b4_70_Ac4Np4P4 |
[
"Ac",
"O",
"Tl"
] | 4 | A2BC | AcO2Tl | Ac1 Tl1 O2 | 3 | [
1,
1,
1
] | 3 | [
[
3.92316452,
0,
0
],
[
1.96158226,
3.39756014,
0
],
[
1.96158226,
1.13252004,
7.34866468
]
] | agm001929069 | [
[
3.92316452,
2.26504009,
3.67433234
],
[
0,
0,
0
],
[
1.96158029841774,
1.1325189097653694,
4.829451230767321
],
[
5.88474874158226,
3.3975612702346303,
2.5192134492326788
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ac",
"Tl",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.5075495,
0,
0
],
[
0,
0.5075495,
0
],
[
0,
0,
0.5546153
]
] | -24.852114 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00079798
],
[
0,
0,
0.00079798
]
] | 0.000017 | 0.827072 | pbe | true | 1a9c1b638f4ba5e5f8335f838685d96d_166_Ac1Tl1O2 |
[
"Ac",
"Pr",
"Zn"
] | 10 | A5B4C | Ac5PrZn4 | Ac5 Pr1 Zn4 | 3 | [
1,
1,
1
] | 3 | [
[
3.91264087,
0,
0
],
[
0,
3.91264087,
0
],
[
0,
0,
20.98837611
]
] | agm003645697 | [
[
1.956320435,
1.956320435,
2.7003512476356506
],
[
1.956320435,
1.956320435,
6.589483908257941
],
[
1.956320435,
1.956320435,
10.494188055
],
[
1.956320435,
1.956320435,
14.398892201742061
],
[
1.956320435,
1.956320435,
18.28802486236435
],
[
0,
0,
0
],
[
0,
0,
4.60801140751121
],
[
0,
0,
8.549503979898878
],
[
0,
0,
12.438872130101121
],
[
0,
0,
16.38036470248879
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Pr",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.5,
0.1,
0.4
] | [
[
1.0623411,
0,
0
],
[
0,
1.0623411,
0
],
[
0,
0,
1.1816078
]
] | -32.344913 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00227624
],
[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
0.00002976
],
[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
-0.00734287
],
[
0,
0,
0.00734287
],
[
0,
0,
0.0053095
]
] | 0.000039 | 10.72689 | pbe | true | 5e1e8efe65126822bbe645f262a70930_123_Ac5Pr1Zn4 |
[
"Ac",
"Pu",
"Se"
] | 15 | A8B6C | Ac6PuSe8 | Ac6 Pu1 Se8 | 3 | [
1,
1,
1
] | 3 | [
[
7.68888949,
-0.00001494,
4.43919691
],
[
2.56294444,
7.24917038,
4.43920572
],
[
-0.00000525,
0.00000611,
8.8784035
]
] | agm006050115 | [
[
1.281469595,
3.624588245,
6.65880461
],
[
3.844444745,
-0.00000747,
2.219598455
],
[
5.125916965,
3.62457772,
4.439201315
],
[
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4.43920175
],
[
1.28147222,
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],
[
3.84444212,
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6.6588002049999995
],
[
0,
0,
0
],
[
7.68887151,
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13.317604597499999
],
[
2.5629571700000002,
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4.4392015325
],
[
6.454621656568571,
1.745504090965983,
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],
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] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"Ac",
"Ac",
"Ac",
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"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
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] | 6.291222 | 19.622162 | pbe | true | af74b4de81a94135e7e09d60de5e8edc_225_Ac6Pu1Se8 |
[
"Ac",
"Rb",
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] | 12 | A6B5C | Ac5RbSe6 | Rb1 Ac5 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
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"Ac",
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"Ac",
"Ac",
"Ac",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
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] | 0.000016 | 5.643467 | pbe | true | 30589ed452355dba762c14421cd2161c_12_Rb1Ac5Se6 |
[
"Ac",
"Rh",
"Y"
] | 12 | ABC | AcRhY | Ac4 Y4 Rh4 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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"Ac",
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"Ac",
"Ac",
"Y",
"Y",
"Y",
"Y",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
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] | -0.000053 | 12.023532 | pbe | true | 7d56df6a06c324b5558cf0c6c7865ddf_43_Ac4Y4Rh4 |
[
"Ac",
"Sn",
"Tm"
] | 12 | A3B2C | AcSn2Tm3 | Ac2 Tm6 Sn4 | 3 | [
1,
1,
1
] | 3 | [
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0,
0
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"Ac",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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] | -0.000695 | 11.899807 | pbe | true | 00bfd0845ddbdad1b8e74ee4f9bedc54_12_Ac2Tm6Sn4 |
[
"Ac",
"Sn",
"Y"
] | 8 | A6BC | AcSn6Y | Ac1 Y1 Sn6 | 3 | [
1,
1,
1
] | 3 | [
[
4.90306041,
0,
0
],
[
0,
4.90306041,
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"Ac",
"Y",
"Sn",
"Sn",
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] | 2023-11-16 06:57:59 | [
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] | -0.000001 | 3.742048 | pbe | true | d6c4645bca1ea5086ae0c34252b36ee8_123_Ac1Y1Sn6 |
[
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] | 28 | A9B3C2 | Ga3In9K2 | K4 In18 Ga6 | 3 | [
1,
1,
1
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] | 2023-11-16 06:57:59 | [
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0.00042983
],
[
0.00063728,
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0.00062239
],
[
-0.00063728,
0.00028402,
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],
[
-0.00081842,
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],
[
0.00081842,
0.00011493,
0.0004372
],
[
0.00237008,
-0.00027385,
-0.00047383
],
[
-0.00237008,
0.00027385,
0.00047383
],
[
-0.00171713,
0.00171194,
-0.00019371
],
[
0.00171713,
-0.00171194,
0.00019371
],
[
0.00196823,
0.00433493,
-0.00201222
],
[
-0.00196823,
-0.00433493,
0.00201222
],
[
-0.0025299,
0.00391098,
0.00088489
],
[
0.0025299,
-0.00391098,
-0.00088489
],
[
0.00403198,
-0.00060273,
-0.00242055
],
[
-0.00403198,
0.00060273,
0.00242055
],
[
-0.00140733,
0.00203773,
-0.00238404
],
[
0.00140733,
-0.00203773,
0.00238404
],
[
0.00300768,
0.00148696,
0.00074792
],
[
-0.00300768,
-0.00148696,
-0.00074792
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00146446,
-0.00135853,
0.00154964
],
[
0.00146446,
0.00135853,
-0.00154964
],
[
-0.00028752,
-0.00250013,
0.00024151
],
[
0.00028752,
0.00250013,
-0.00024151
]
] | 0 | 12.610901 | pbe | true | 7ccd6d19a2cd118515ef9bdb2573d423_15_K4In18Ga6 |
[
"Ag",
"Al",
"Br"
] | 4 | A2BC | AgAlBr2 | Al1 Ag1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
5.69438299,
-0.06072559,
0.11733134
],
[
-0.01985954,
5.69481713,
-0.11733712
],
[
-1.60183038,
-4.0613026,
3.65947304
]
] | agm004203279 | [
[
-1.489024372018539,
-3.949300353321555,
3.6594729250971834
],
[
2.724455717018539,
2.705043523321555,
-0.0000027750971835956628
],
[
0.6077859025000001,
2.2252801499999992,
1.771066515
],
[
3.4649071675000003,
-0.6524912100000002,
1.888400745
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Br",
"Br",
"Ag",
"Al"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.9292299,
0.08900974,
-0.17312229
],
[
0.08900974,
0.92801064,
0.17440318
],
[
-0.17312208,
0.17440297,
1.0606334
]
] | -10.480655 | [
0,
0,
0,
0
] | [
[
0.00187926,
0.00186587,
0
],
[
-0.00187926,
-0.00186587,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | -0.025559 | pbe | true | 46b28dbaa83639c6e271e46421ac2763_71_Al1Ag1Br2 |
[
"Ag",
"Al",
"Ga"
] | 13 | A8B3C2 | Ag8Al2Ga3 | Al2 Ga3 Ag8 | 3 | [
1,
1,
1
] | 3 | [
[
5.49415991,
0,
0
],
[
2.74707996,
4.75808206,
0
],
[
2.74707996,
1.58602735,
9.54242004
]
] | agm003358206 | [
[
5.494157194024604,
3.172053136199159,
0.8600418098185307
],
[
5.494162635975396,
3.17205627380084,
8.682378230181468
],
[
0,
0,
0
],
[
8.241239899321583,
4.758082074009489,
5.2982873085450075
],
[
2.747079930678417,
1.5860273359905104,
4.244132731454993
],
[
8.241239872759287,
4.758082057240712,
7.89908639101726
],
[
2.7470799572407114,
1.586027352759288,
1.6433336489827401
],
[
4.120691554105223,
3.9650238624813485,
3.046446511302721
],
[
5.494157165650977,
1.5861116337627126,
3.046446511302721
],
[
6.8676227821964595,
3.9650238624813485,
3.046446511302721
],
[
5.494162664349023,
4.7579977762372865,
6.495973528697278
],
[
6.867628275894775,
2.379085547518651,
6.495973528697278
],
[
4.1206970478035405,
2.379085547518651,
6.495973528697278
]
] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Al",
"Al",
"Ga",
"Ga",
"Ga",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.6153846153846154,
0.15384615384615385,
0.23076923076923078
] | [
[
6.108339,
0,
0
],
[
0,
6.108339,
0
],
[
0,
0,
6.1047506
]
] | -37.852448 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00146103
],
[
0,
0,
0.00146103
],
[
0,
0,
0
],
[
0,
0,
0.00182606
],
[
0,
0,
-0.00182606
],
[
0,
0,
0.00122639
],
[
0,
0,
-0.00122639
],
[
0.00073581,
-0.00042482,
0.00153428
],
[
0,
0.00084964,
0.00153428
],
[
-0.00073581,
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0.00153428
],
[
0,
-0.00084964,
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],
[
-0.00073581,
0.00042482,
-0.00153428
],
[
0.00073581,
0.00042482,
-0.00153428
]
] | 0 | 3.914374 | pbe | true | a910f3df24b94206359751d9aa9e4423_166_Al2Ga3Ag8 |