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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ho",
"Pr",
"Th"
] | 12 | A3B2C | Ho3Pr2Th | Pr4 Ho6 Th2 | 3 | [
1,
1,
1
] | 3 | [
[
4.98084578,
2.6e-7,
1.02579323
],
[
1.58399455,
3.50265202,
4.9141493
],
[
-1.19429684,
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18.4044182
]
] | agm005592482 | [
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12.749559357351536
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2.8041816678603184,
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11.594801372648464
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... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Th", "attached"... | [
"Pr",
"Pr",
"Pr",
"Pr",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
0.5,
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[
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[
0.00029007,
-0.00062... | -0.00003 | 16.774359 | pbe | true | 5329d5e6eaf9d43846b9be139ff32d89_12_Pr4Ho6Th2 |
[
"Ho",
"Pr",
"Tm"
] | 12 | A7B4C | Ho7PrTm4 | Pr1 Ho7 Tm4 | 3 | [
1,
1,
1
] | 3 | [
[
6.817304,
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],
[
5.06594947,
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[
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] | agm006065237 | [
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[
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... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Tm", "attached"... | [
"Pr",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Tm",
"Tm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.5833333333333334,
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[
-0.00047001,
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-0.00138973
],
... | 0.000059 | 16.198418 | pbe | true | 480d1822c6e0e61c9b6ee519651c0a1b_2_Pr1Ho7Tm4 |
[
"Ho",
"Pr",
"Y"
] | 11 | A7B3C | Ho3PrY7 | Pr1 Y7 Ho3 | 3 | [
1,
1,
1
] | 3 | [
[
8.37857235,
-0.67762854,
-2.91207268
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[
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[
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] | agm005974092 | [
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[
-0.... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Y", "attached":... | [
"Pr",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Ho",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
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[
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[
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[
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... | -0.000004 | 18.653324 | pbe | true | bc2fc8fb1e1806694dafea6e7151249c_10_Pr1Y7Ho3 |
[
"Ho",
"Pr",
"Y"
] | 11 | A7B3C | Ho7PrY3 | Pr1 Y3 Ho7 | 3 | [
1,
1,
1
] | 3 | [
[
8.6340164,
0,
0
],
[
0,
7.04926769,
0
],
[
0,
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6.1048449
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] | agm003581836 | [
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... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Y", "attached":... | [
"Pr",
"Y",
"Y",
"Y",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
0.6363636363636364,
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[
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] | -54.037477 | [
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0.001
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[
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0,
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[
0.019... | 0.039308 | 18.119717 | pbe | true | 45b891c98ec7b63560162d612a19a2b3_156_Pr1Y3Ho7 |
[
"Ho",
"Rh",
"Si"
] | 14 | A3B3C | HoRh3Si3 | Ho2 Si6 Rh6 | 3 | [
1,
1,
1
] | 3 | [
[
4.08608775,
0,
0
],
[
0,
7.28855683,
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],
[
0,
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]
] | agm005950474 | [
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[
3.0645658124999997,
3.1365360991733353,
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[
... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Si", "attached"... | [
"Ho",
"Ho",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
[
5.925786,
0,
0
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[
0,
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0.0072696
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[
0,
0.00726963,
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]
] | -96.265254 | [
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0,
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0,
0,
0,
0,
0,
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0,
0
] | [
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[
0,
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[
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[
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[
0,
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[
0,
-0.00614486,
... | 0 | 4.573795 | pbe | true | 9caff3e83fb1d5cefd21c426870e7ce1_176_Ho2Si6Rh6 |
[
"Ho",
"Rh",
"Sn"
] | 4 | A2BC | Ho2RhSn | Ho2 Sn1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
3.43412778,
0,
0
],
[
0,
3.43412778,
0
],
[
0,
0,
7.86548375
]
] | agm001128186 | [
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0
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[
0,
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1.6800219451587626
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[
1.71706389,
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]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rh", "attached"... | [
"Rh",
"Ho",
"Ho",
"Sn"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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[
0,
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]
] | -23.639618 | [
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[
0,
0,
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[
0,
0,
0
]
] | 0.000002 | 2.20852 | pbe | true | eae70257f0ca03526b2539686edd8788_123_Ho2Sn1Rh1 |
[
"Ho",
"Rh",
"Th"
] | 7 | A3B2C2 | Ho2Rh2Th3 | Ho2 Th3 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
3.68817758,
0,
1.03643751
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[
1.31695211,
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],
[
-0.56567425,
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] | agm005553060 | [
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[
2.2094916887903815,
4.391969660991222,
6.2983623665721105
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[
2.229963751209618,
1.01... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rh", "attached"... | [
"Ho",
"Ho",
"Th",
"Th",
"Th",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] | [
[
2.675592,
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] | -49.881991 | [
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[
0.00056847,
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],
[... | -0.000004 | 6.859485 | pbe | true | 8590b4e0e40fb2492eb169e152bf8665_12_Ho2Th3Rh2 |
[
"Ho",
"Ru",
"Sc"
] | 7 | A3B2C2 | Ho2Ru3Sc2 | Ho2 Sc2 Ru3 | 3 | [
1,
1,
1
] | 3 | [
[
4.64309413,
0.0050919,
-1.29092688
],
[
-2.49635254,
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0.00160807
],
[
-0.38281788,
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]
] | agm005557999 | [
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2.53437446772347,
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2.5910312487133718
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[
1.0388732553335587,
3.44561900302792,
3.679350101286628
],
[... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sc", "attached"... | [
"Ho",
"Ho",
"Sc",
"Sc",
"Ru",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
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] | [
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4.454855,
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[
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] | -52.032146 | [
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] | [
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[
0,
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0
],
[
-0.00169111,
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],
... | -0 | 4.547236 | pbe | true | 3f1735ce33dc92e4065caa4efc8ffa4d_12_Ho2Sc2Ru3 |
[
"Ho",
"Sr",
"Y"
] | 4 | A2BC | HoSrY2 | Sr1 Y2 Ho1 | 3 | [
1,
1,
1
] | 3 | [
[
3.67826229,
0,
0
],
[
1.83913115,
3.18546859,
0
],
[
1.83913115,
1.06182286,
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]
] | agm005108169 | [
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2.802277095200575
],
[
3.678260454205445,
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]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached":... | [
"Sr",
"Y",
"Y",
"Ho"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4976925,
0,
0
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[
0,
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],
[
0,
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]
] | -18.686788 | [
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] | [
[
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[
0,
0,
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[
0,
0,
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]
] | 0.137761 | 5.849456 | pbe | true | dbe4d051f55bd5a6c2f700006d8dd46e_160_Sr1Y2Ho1 |
[
"Ho",
"Sc",
"Sm"
] | 7 | A4B2C | Ho4ScSm2 | Sm2 Ho4 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
3.53276126,
0,
0.3324338
],
[
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[
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0.00037026... | 0.000019 | 12.970399 | pbe | true | 414b17fd690880ed419ada993ae1d54e_12_Ho2Tm6Sc1 |
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[
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0.... | -0.000825 | 19.654161 | pbe | true | f36618663371b59b362decad48c0af11_11_Y6Ho2Sc4 |
[
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0.0008... | 0.000435 | 27.424707 | pbe | true | c2dad277f8b982efd11b31a71be58d1c_15_Y6Ho8Sc4 |
[
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1
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[
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1
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[
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1,
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1
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4.91527155... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ti", "attached"... | [
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] | 1.573377 | 4.773793 | pbe | true | 02bdc1587c8580ef34dcec44ebc6d663_12_Ho2Ti1Se4 |
[
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1,
1
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[
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-0.001... | 0.003143 | 14.427239 | pbe | true | 28d28a1827d9fbd5dd9dec5972dfdf8d_65_Tb1Ho5Zn6 |
[
"Ho",
"Te",
"Yb"
] | 5 | A3BC | HoTe3Yb | Yb1 Ho1 Te3 | 3 | [
1,
1,
1
] | 3 | [
[
8.12832091,
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0
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[
12.10774909,
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[
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[
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] | 1.062507 | 17.30698 | pbe | true | 3347943bd5c0efb750aefb9f255fd231_25_Yb1Ho1Te3 |
[
"Ho",
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] | 18 | A5B3C | Ho5Th3Tm | Ho10 Tm2 Th6 | 3 | [
1,
1,
1
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[
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[
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-0... | 0.000054 | 27.43264 | pbe | true | 215b1502ac5d5dee10ebc3336ae679d9_12_Ho10Tm2Th6 |
[
"Ho",
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"Y"
] | 11 | A5B4C2 | Ho4Th2Y5 | Y5 Ho4 Th2 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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9.22044358,
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3.8549837671... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Y", "attached":... | [
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] | 2023-11-16 06:57:59 | [
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[
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-0.00... | 0.002878 | 18.338022 | pbe | true | d8d0c9fc1d1e6162cdab98a6e976e112_71_Y5Ho4Th2 |
[
"Ho",
"Tl",
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] | 8 | A5B2C | Ho5TlY2 | Y2 Ho5 Tl1 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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[
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4.6878971099640... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Y",
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... | -0.000001 | 11.271137 | pbe | true | aa184cb1067ed01fb07e52584ec51951_139_Y2Ho5Tl1 |
[
"Ho",
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"Y"
] | 8 | A3B3C2 | Ho3Tm2Y3 | Y3 Ho3 Tm2 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.99576638,
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[
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[
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2.49788319,... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
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] | 2023-11-16 06:57:59 | [
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[
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-0.00002... | 0.000009 | 11.476798 | pbe | true | 2e2c2445fdc7ba528f244943302c796e_71_Y3Ho3Tm2 |
[
"Ho",
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"Y"
] | 9 | A5B2C2 | Ho2Tm2Y5 | Y5 Ho2 Tm2 | 3 | [
1,
1,
1
] | 3 | [
[
3.51725548,
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"Y",
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] | 2023-11-16 06:57:59 | [
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[... | -0.000001 | 13.205757 | pbe | true | 3b80c0412c30371463459368fc78c0de_2_Y5Ho2Tm2 |
[
"I",
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"Mg"
] | 14 | A5BC | I5InMg | Mg2 In2 I10 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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[
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5.54... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "I", "attached":... | [
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"I",
"I",
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] | 2023-11-16 06:57:59 | [
0.7142857142857143,
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[
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0.00017... | 0 | -0.002059 | pbe | true | 7606c41afe3ca76f5e407ca4d5786f02_15_Mg2In2I10 |
[
"I",
"In",
"Sb"
] | 4 | A2BC | IIn2Sb | In2 Sb1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
4.55192447,
0,
0
],
[
2.27596223,
3.94208222,
0
],
[
2.27596223,
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] | agm001965793 | [
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "I", "attached":... | [
"I",
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] | 2023-11-16 06:57:59 | [
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[
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] | -11.740158 | [
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[
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[
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] | -0 | 1.572625 | pbe | true | 32a84adc7f4b6ee969666ee4e6cf59ed_166_In2Sb1I1 |
[
"I",
"Ir",
"Nd"
] | 6 | ABC | IIrNd | Nd2 Ir2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
4.36740463,
0,
0
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[
2.18370231,
3.68184401,
0.85724464
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[
2.18370231,
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13.15192769
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] | agm003598198 | [
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[
... | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Nd",
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"I",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0,
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[
0,
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] | -36.75159 | [
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[
0,
0.00208826,
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[
0,
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]
] | 0.000001 | 1.997122 | pbe | true | 3afed6cea22ab2e27a91d5c753dab33b_12_Nd2Ir2I2 |
[
"I",
"Ir",
"Ti"
] | 4 | A2BC | IIr2Ti | Ti1 Ir2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.27471657,
3.27471657
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[
3.27471657,
0,
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[
3.27471657,
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]
] | agm002745798 | [
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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
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0.000... | 0 | 6.176096 | pbe | true | 4969e94e3ebd0a7c4f850ad9311aec87_139_La4Pb3I1 |
[
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... | 4.023432 | 0.150834 | pbe | true | 3016d9003a6a56411805da91ac537e13_25_La3Tb1I8 |
[
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1
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... | -0.00045 | 14.536678 | pbe | true | 865191d577f76e1993907dcdbc7f4cec_63_La8Zn2I4 |
[
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1
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3.0505884358027... | [{"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": "I", "attached": n... | [
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[
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[
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[
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1
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[
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[
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1
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[
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1,
1,
1
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[
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[
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1
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[
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1.250... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "I", "attached":... | [
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[
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1,
1,
1
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[
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] | 0.000134 | 8.466197 | pbe | true | bbafc1732be629530c07bd9746c83140_221_Nb3Os1I1 |
[
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1,
1
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[
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[
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5.578902133217922... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached":... | [
"Nd",
"Nd",
"Nd",
"Pb",
"Pb",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
1.4170896,
0.0026631,
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],
[
0.00266304,
1.358369,
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],
[
-0.00712835,
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1.2591059
]
] | -29.87896 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
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[
0.00055534,
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[
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[
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0.00069934
],
[
-0.00037744,
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0.00440079
],
... | 0.000003 | 4.884126 | pbe | true | a0975e020d253d389704748ba1b7f5b1_12_Nd3Pb2I2 |
[
"I",
"Nd",
"Sb"
] | 4 | A2BC | INd2Sb | Nd2 Sb1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
5.52062189,
0,
0
],
[
2.76031095,
4.78099881,
0
],
[
2.76031095,
1.59366627,
4.5075689
]
] | agm001097233 | [
[
5.520621895,
3.18733254,
2.25378445
],
[
0,
0,
0
],
[
2.7603109475,
1.59366627,
1.126892225
],
[
8.2809328425,
4.78099881,
3.380676675
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"Sb",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.8243283,
0,
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[
0,
0.8243283,
0
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[
0,
0,
0.8243283
]
] | -19.094683 | [
0,
0,
0.009,
0.009
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0.039148 | 3.668119 | pbe | true | 811d2a24dd8a014d8b004f8bd28b6e3e_225_Nd2Sb1I1 |
[
"I",
"Nd",
"Sm"
] | 14 | A5BC | I5NdSm | Nd2 Sm2 I10 | 3 | [
1,
1,
1
] | 3 | [
[
4.29896319,
-1e-8,
-2e-8
],
[
-1e-8,
9.41781095,
-0.68022725
],
[
9.7e-7,
-0.36870339,
14.97176625
]
] | agm005799588 | [
[
3.224222536609125,
0.9467503988652822,
2.1683503790410477
],
[
1.0747416133908754,
8.102357151134717,
12.123188600958951
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[
1.0747411256516357,
3.768533893418428,
4.847475273348465
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[
3.2242230243483645,
5.280573656581573,
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[
... | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Sm", "attached": ... | [
"Nd",
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"Sm",
"Sm",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] | [
[
0.30327964,
0,
3e-8
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[
0,
0.35860002,
0.03728795
],
[
3e-8,
0.03728799,
0.45005935
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] | -53.644529 | [
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0.203,
0.203,
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0.001,
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0.007,
0.007,
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0.001,
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] | [
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0,
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[
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[
0,
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[
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0.00176404,
... | 1.965533 | 3.74825 | pbe | true | 3b886c0d2265ddda8ab7fb22ccb109e7_11_Nd2Sm2I10 |
[
"I",
"Nd",
"Sn"
] | 9 | A4B3C2 | I3Nd4Sn2 | Nd4 Sn2 I3 | 3 | [
1,
1,
1
] | 3 | [
[
4.53978084,
-0.00023568,
0.00311119
],
[
-2.27017805,
3.93139933,
-0.0031111
],
[
-0.00806477,
0.00465795,
19.18623395
]
] | agm005693020 | [
[
-0.006297172159988791,
2.624380864856075,
17.051332413780937
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[
4.534770753607307,
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[
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3.933164234932229,
13.620183432849297
],
[
2.267835192159988,
1.311440735143925,
2.1349016262190625
... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached":... | [
"Nd",
"Nd",
"Nd",
"Nd",
"Sn",
"Sn",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
[
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[
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],
[
0.00020816,
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]
] | -40.991617 | [
0,
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0,
0,
0,
0
] | [
[
6.1e-7,
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[
4.1e-7,
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[
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[
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[
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6e-8,
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],
[
1e-7,
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[
0.00000111,
-6.4e... | -0.000002 | 2.949443 | pbe | true | fc852e5d0aa02f364ccde411a3ebbb52_12_Nd4Sn2I3 |
[
"I",
"Ni",
"Pu"
] | 8 | A6BC | I6NiPu | Pu1 Ni1 I6 | 3 | [
1,
1,
1
] | 3 | [
[
7.25804628,
0,
0
],
[
-3.62902304,
6.28565219,
0
],
[
0,
0,
18.32578397
]
] | agm2000145550 | [
[
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6.285652064286957,
9.16289235151568
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[
6.666666625082298e-8,
4.1904347514289855,
9.16289235151568
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[
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10.825783884876822
],
[
2.2308890949379805,
4.215824197750487,
10.825783884876822
],
... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pu", "attached": ... | [
"Pu",
"Ni",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
-0.18675002,
0,
0
],
[
0,
-0.18675,
0
],
[
0,
0,
-0.44399294
]
] | -33.752031 | [
4.754,
-1.29,
-0.188,
-0.188,
-0.188,
-0.188,
-0.188,
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] | [
[
0,
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[
0,
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[
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[
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[
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[
0.00050338,
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-0.00166759
],
[
-0.00038378,
-0.00035... | 1.884169 | 9.732704 | pbe | true | 2b08a9c892821ec2bd1ba8755b09f77e_149_Pu1Ni1I6 |
[
"I",
"O",
"Pu"
] | 18 | A6B2C | I2O6Pu | Pu2 I4 O12 | 3 | [
1,
1,
1
] | 3 | [
[
5.93485228,
-0.18256242,
0.63935679
],
[
0.74888794,
7.85669984,
0.1436336
],
[
-0.34702799,
-0.79653582,
7.84565572
]
] | agm005684728 | [
[
1.2203261399595917,
-0.18175550869619464,
7.417671274906337
],
[
5.116386090040408,
7.059357108696195,
1.2109748350936627
],
[
5.960028155036984,
5.086031872389456,
4.732244940584665
],
[
3.5722679989828583,
3.5017981213509195,
2.6126022800117794
],
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pu", "attached": nu... | [
"Pu",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
[
0.9686022,
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[
0.15094808,
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],
[
0.2036859,
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0.6822772
]
] | -112.346211 | [
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0.002,
0.002,
0.002,
0.002,
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] | [
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[
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[
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[
0.00154951,
0.00440701,
-0.00091621
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[
-0.00079047,
0.001586... | 2.118828 | 3.203464 | pbe | true | d743f3ea1c8393a91fb06e8a5d23f4f2_15_Pu2I4O12 |
[
"I",
"Os",
"Re"
] | 4 | A2BC | IOsRe2 | Re2 Os1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.20738444,
3.20738444
],
[
3.20738444,
0,
3.20738444
],
[
3.20738444,
3.20738444,
0
]
] | agm002686214 | [
[
0,
0,
0
],
[
1.60369222,
1.60369222,
1.60369222
],
[
4.8110766599999994,
4.8110766599999994,
4.8110766599999994
],
[
3.20738444,
3.20738444,
3.20738444
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"Re",
"Re",
"Os"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
12.804217,
0,
0
],
[
0,
12.804217,
0
],
[
0,
0,
12.804217
]
] | -32.300678 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.223932 | pbe | true | f12d7a6a068288d268bb0dee17a68a7f_225_Re2Os1I1 |
[
"I",
"Os",
"Ta"
] | 4 | A2BC | I2OsTa | Ta1 Os1 I2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.41140542,
3.41140542
],
[
3.41140542,
0,
3.41140542
],
[
3.41140542,
3.41140542,
0
]
] | agm002686032 | [
[
1.70570271,
1.70570271,
1.70570271
],
[
5.11710813,
5.11710813,
5.11710813
],
[
3.41140542,
3.41140542,
3.41140542
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"I",
"Os",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.9286401,
0,
0
],
[
0,
3.9286401,
0
],
[
0,
0,
3.9286401
]
] | -20.892671 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.937335 | pbe | true | 32f8c4d55724105687b7f049dafdb450_225_Ta1Os1I2 |
[
"I",
"P",
"Rb"
] | 4 | A2BC | IP2Rb | Rb1 P2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.78660275,
3.78660275
],
[
3.78660275,
0,
3.78660275
],
[
3.78660275,
3.78660275,
0
]
] | agm002723413 | [
[
3.78660275,
3.78660275,
3.78660275
],
[
1.893301375,
1.893301375,
1.893301375
],
[
5.679904125,
5.679904125,
5.679904125
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "P", "attached": n... | [
"I",
"P",
"P",
"Rb"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.09650846,
0,
0
],
[
0,
0.09650846,
0
],
[
0,
0,
0.09650846
]
] | -9.723785 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.283039 | pbe | true | edf270f0727dd7f68c267ac12de51c44_225_Rb1P2I1 |
[
"I",
"Pa",
"Te"
] | 14 | A4B2C | IPa2Te4 | Pa4 Te8 I2 | 3 | [
1,
1,
1
] | 3 | [
[
9.56599902,
-1.11254687,
-0.4959134
],
[
-1.79744566,
9.47512069,
-0.05364478
],
[
-3.98698018,
-4.53182738,
5.97474586
]
] | agm003459143 | [
[
2.739368082602518,
-0.11047834834273053,
4.760383663615514
],
[
2.6234310831527954,
6.791581833563191,
0.8620286626185863
],
[
4.732416420572973,
2.1551534863792536,
1.7734137563958525
],
[
-2.096466813061482,
-0.7336794274391194,
4.079098620802248
],
... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached":... | [
"Pa",
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"Pa",
"Pa",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
0.55579716,
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],
[
-0.11447024,
0.5174416,
-0.09861151
],
[
-0.16830742,
-0.09861142,
0.44124004
]
] | -77.513222 | [
0.811,
0.366,
0.812,
0.366,
-0.029,
-0.029,
-0.03,
-0.029,
-0.035,
-0.035,
-0.029,
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-0.022
] | [
[
0.00118614,
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],
[
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0.00170257,
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],
[
0.00030714,
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],
[
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],
[
-0.00152275,
-0.00035949,
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],
[
0.00155612,
0.0000... | 2.182605 | 10.36365 | pbe | true | 66a70d557854536d6af569ac363aad47_46_Pa4Te8I2 |
[
"I",
"Pb",
"Sn"
] | 4 | A2BC | IPb2Sn | Sn1 Pb2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
4.52830215,
0,
0
],
[
2.26415108,
3.9216247,
0
],
[
2.26415108,
1.30720823,
8.12569946
]
] | agm001940844 | [
[
2.2641533188692593,
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] | 0 | 1.853972 | pbe | true | 81c8e377f72582e5b7fc1979bdc069e8_166_Sn1Pb2I1 |
[
"I",
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1,
1,
1
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[
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0
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[
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[
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[
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"Pu",
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"I",
"I",
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[
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-0.00... | 6.000013 | 19.402996 | pbe | true | 0c1c91b217b5d9a9f399b6cf1eb78d64_149_Pu1Th1I6 |
[
"I",
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] | 6 | A4BC | I4RbSe | Rb1 Se1 I4 | 3 | [
1,
1,
1
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[
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[
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[
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"Rb",
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"I",
"I",
"I",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 3.933057 | pbe | true | c2005d5e342e1f0dcd4c8160f9978d70_82_Rb1Se1I4 |
[
"I",
"Rb",
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] | 10 | A2B2C | I2RbSe2 | Rb2 Se4 I4 | 3 | [
1,
1,
1
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[
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0,
0
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[
0,
9.20210597,
0
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[
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[... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "I", "attached":... | [
"I",
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"I",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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[
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0.008... | 0 | 8.941649 | pbe | true | 8bb70583dd7a0414f0e9e25d74cd463e_127_Rb2Se4I4 |
[
"I",
"Rh",
"Tl"
] | 10 | A3BC | IRhTl3 | Tl6 Rh2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
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0
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[
4.2252616,
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0
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[
0,
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] | agm003136342 | [
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[
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2.23314... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"I",
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"Tl",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
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[
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[
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... | 0 | 5.482658 | pbe | true | 998a112fdbf0cf6cfc6a6d73aa3011fe_63_Tl6Rh2I2 |
[
"I",
"Rh",
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] | 20 | A3BC | IRhTl3 | Tl12 Rh4 I4 | 3 | [
1,
1,
1
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[
13.08847122,
0,
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[
5.71137391,
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[
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14.343814751705832,
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... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "I", "attached":... | [
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"Tl",
"Tl",
"Tl",
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"Rh",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
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[
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0.00212... | 0 | 5.522719 | pbe | true | f19a743c11656867a10a000af6aa51a8_15_Tl12Rh4I4 |
[
"I",
"S",
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] | 6 | ABC | ISTl | Tl2 S2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
10.40711248,
5e-8,
0
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[
-1.3e-7,
4.60679491,
0
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[
0,
0,
16.93529694
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] | agm2000081322 | [
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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": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "I", "attached": n... | [
"Tl",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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0.00050834,
0.00325597... | 0 | -0.137586 | pbe | true | 8f156bd88aa363b1d052d8596829b64e_25_Tl2S2I2 |
[
"I",
"Sc",
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] | 6 | A4BC | I4ScSn | Sc1 Sn1 I4 | 3 | [
1,
1,
1
] | 3 | [
[
3.98448269,
0.38674434,
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[
0.81548085,
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[
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] | agm002314290 | [
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... | [{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"I",
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"I",
"Sc",
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] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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] | -21.241266 | [
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[
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[
0.00235264,
0.000370... | 0.229081 | 1.6743 | pbe | true | 34ccdfd9127ade8b57be67b537292ff0_1_Sc1Sn1I4 |
[
"I",
"Se",
"Ta"
] | 18 | A4B3C2 | I3Se4Ta2 | Ta4 Se8 I6 | 3 | [
1,
1,
1
] | 3 | [
[
6.56149099,
0.02095169,
0.01500084
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[
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10.86929381,
0.76682625
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[
-0.22330945,
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10.04252653
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] | agm003340848 | [
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[
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[... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "I", "attached":... | [
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"I",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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[
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-0.0014026... | -0.000001 | 9.61701 | pbe | true | d8e9f57bb0e78c05c55f56a15479a7b3_15_Ta4Se8I6 |
[
"I",
"Se",
"Ti"
] | 4 | A2BC | I2SeTi | Ti1 Se1 I2 | 3 | [
1,
1,
1
] | 3 | [
[
3.53191149,
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1.3e-7
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[
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[
-6.6e-7,
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] | agm005751724 | [
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[
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2.109230418857668,
3.9719813251276... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Ti", "attached": ... | [
"Ti",
"Se",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.10029724,
-9e-8,
-5e-8
],
[
-9e-8,
0.60498947,
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],
[
-5e-8,
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0.470526
]
] | -17.295305 | [
0,
0,
0,
0
] | [
[
0,
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[
0,
0.00525878,
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[
0,
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0.00152641
],
[
0,
-0.00189804,
-0.00125965
]
] | 0 | -0.033387 | pbe | true | 6a2b37816afc63876a2b605c1d59f76a_8_Ti1Se1I2 |
[
"I",
"Se",
"V"
] | 12 | ABC | ISeV | V4 Se4 I4 | 3 | [
1,
1,
1
] | 3 | [
[
5.08853467,
0,
0
],
[
0,
10.17744351,
0.68410416
],
[
0,
-3.54435239,
6.74409365
]
] | agm001026940 | [
[
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],
[
1.3261709034599445,
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[
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3.647606127774847
],
[
3.762363766540055,
3.1637198133146778,
0.40854485722515277
],
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "V", "attached": n... | [
"I",
"I",
"I",
"I",
"Se",
"Se",
"Se",
"Se",
"V",
"V",
"V",
"V"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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],
[
0,
0.8303613,
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],
[
0,
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]
] | -63.32413 | [
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-0.049,
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1.953,
1.953,
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] | [
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[
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[
0.00292785,
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[
0.00292785,
-0.00022... | 7.999999 | 14.978692 | pbe | true | f18007ba317f34031866690643de3758_14_V4Se4I4 |
[
"I",
"Si",
"Tc"
] | 5 | A3BC | I3SiTc | Si1 Tc1 I3 | 3 | [
1,
1,
1
] | 3 | [
[
5.62761762,
0,
0
],
[
0,
5.62761762,
0
],
[
0,
0,
5.62761762
]
] | agm002605468 | [
[
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0
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[
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[
2.81380881,
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0
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[
0,
0,
0
],
[
2.81380881,
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2.81380881
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Si", "attached": ... | [
"I",
"I",
"I",
"Si",
"Tc"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.9452865,
0,
0
],
[
0,
1.9452865,
0
],
[
0,
0,
1.9452865
]
] | -15.576537 | [
0.068,
0.037,
0.056,
0.025,
4.172
] | [
[
0,
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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
]
] | 5.478039 | 9.43632 | pbe | true | 31eadb0e05275d53d715aa9d2dd05f38_221_Si1Tc1I3 |
[
"I",
"Sr",
"Tb"
] | 14 | A5BC | I5SrTb | Sr2 Tb2 I10 | 3 | [
1,
1,
1
] | 3 | [
[
4.47599779,
0,
0
],
[
2e-7,
18.60661163,
0
],
[
0,
0,
20.10619812
]
] | agm2000142220 | [
[
4.475997850480044,
13.954958722499999,
10.350839684240208
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[
4.475997795240022,
4.6516529075,
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[
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[
2.237999039759978,
9.303305815,
10.053098657876037
],
[
1.8877771e-7,
17.5625676718... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Sr", "attached": ... | [
"Sr",
"Sr",
"Tb",
"Tb",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] | [
[
0.10067207,
0,
0
],
[
0,
0.05647168,
0
],
[
0,
0,
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]
] | -49.077054 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
0,
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[
0,
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[
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[
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[
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[
0,
0.00159376,
0.00104332
],
[
0,
0.00159376,
-0.0010433... | -0.000014 | 0 | pbe | true | 19ac2317bb77b3b4b3e7334831e73989_51_Sr2Tb2I10 |
[
"I",
"Ta",
"Zr"
] | 5 | A3BC | I3TaZr | Zr1 Ta1 I3 | 3 | [
1,
1,
1
] | 3 | [
[
5.69581906,
0,
0
],
[
0,
5.69581906,
0
],
[
0,
0,
5.69581906
]
] | agm002630217 | [
[
0,
2.84790953,
0
],
[
0,
0,
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[
2.84790953,
0,
0
],
[
0,
0,
0
],
[
2.84790953,
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2.84790953
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"I",
"I",
"Zr",
"Ta"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.4081423,
0,
0
],
[
0,
1.4081423,
0
],
[
0,
0,
1.4081423
]
] | -20.415416 | [
0.012,
0.021,
0,
0.335,
2.533
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.746958 | 11.774479 | pbe | true | 466a61c918253b9e27c6e3847f3ccca6_221_Zr1Ta1I3 |
[
"I",
"Te",
"V"
] | 5 | A3BC | I3TeV | V1 Te1 I3 | 3 | [
1,
1,
1
] | 3 | [
[
6.08260205,
0,
0
],
[
0,
6.08260205,
0
],
[
0,
0,
6.08260205
]
] | agm002622220 | [
[
0,
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0
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[
0,
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[
3.041301025,
0,
0
],
[
0,
0,
0
],
[
3.041301025,
3.041301025,
3.041301025
]
] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "V", "attached": n... | [
"I",
"I",
"I",
"Te",
"V"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.35917616,
0,
0
],
[
0,
0.35917616,
0
],
[
0,
0,
0.35917616
]
] | -13.197216 | [
0.021,
0.021,
0.021,
0.133,
3.319
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.43728 | 15.061474 | pbe | true | 62afe15a5101cb050d3b585022a80a28_221_V1Te1I3 |
[
"In",
"Ir",
"La"
] | 10 | A3BC | InIrLa3 | La6 In2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
6.13338922,
0.0113458,
-0.00024861
],
[
1.50285879,
6.39303754,
0.01471714
],
[
3.13622885,
0.83109882,
7.55227664
]
] | agm003082614 | [
[
6.156312455059935,
4.745201659843734,
2.9505899040943584
],
[
2.831077561266256,
5.8366443630407945,
1.2778242511198734
],
[
4.133170456015552,
6.616729163945516,
5.260616000038943
],
[
4.117975896654005,
1.7873143227394197,
1.4767135024742075
],
[
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "In", "attached"... | [
"La",
"La",
"La",
"La",
"La",
"La",
"Ir",
"Ir",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
2.6980317,
-0.21800214,
0.33250096
],
[
-0.21800175,
3.2494404,
-0.0622705
],
[
0.33250073,
-0.06227052,
2.3968112
]
] | -58.030329 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00717429,
0.01053975,
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],
[
0.01624919,
0.00445305,
0.00515804
],
[
0.02047983,
0.00259149,
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[
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],
[
-0.02274442,
-0.0040272,
0.00226734
],
[
-0.00491368,
-0.0105... | -0 | 6.618459 | pbe | true | 3c4506f3b6c3d5065cc6fb1b254bff66_2_La6In2Ir2 |
[
"In",
"Ir",
"Pm"
] | 20 | A3BC | InIrPm3 | Pm12 In4 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
6.96025973,
0,
0
],
[
0,
10.13347049,
-0.0006587
],
[
0,
-4.03769345,
8.7100181
]
] | agm003709586 | [
[
0.4937334714254611,
2.8282359022877106,
7.797134748766153
],
[
6.466526258574539,
3.2675411377122905,
0.9122246512338469
],
[
3.973863336425461,
8.33427638271229,
0.911895301233847
],
[
2.986396393574539,
-2.23849934271229,
7.797464098766152
],
[
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"In",
"In",
"In",
"In",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
1.7993307,
0,
0
],
[
0,
1.7310814,
0.02983641
],
[
0,
0.02983634,
1.8834442
]
] | -112.708611 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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0.00139099
],
[
0.00050957,
-0.00124501,
-0.00139099
],
[
-0.00050957,
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-0.00139099
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[
0.00050957,
0.00124501,
0.00139099
],
[
0.0005664,
0.00156506,
-0.00743871
],
[
-0.0005664,
-0.00156... | -0.000001 | 14.630589 | pbe | true | 534830266607eeda6925f5517c5940c9_14_Pm12In4Ir4 |
[
"In",
"Ir",
"Pr"
] | 6 | A4BC | InIr4Pr | Pr1 In1 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
5.3794115,
0,
0
],
[
2.68970575,
4.65870702,
0
],
[
2.68970575,
1.55290234,
4.3922711
]
] | agm001177057 | [
[
2.68970575,
1.55290234,
1.098067775
],
[
5.3794141628086924,
3.1058031115686364,
0.5410491778673101
],
[
5.3794141628086924,
1.5453737607525162,
2.7478295286462933
],
[
6.7307856203849905,
3.8860177869766965,
2.7478295286462933
],
[
4.02804270523... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ir", "attached"... | [
"Pr",
"Ir",
"Ir",
"Ir",
"Ir",
"In"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
5.8074813,
0,
0
],
[
0,
5.8074813,
0
],
[
0,
0,
5.8074813
]
] | -44.800838 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00050593
],
[
0,
0.000477,
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],
[
-0.00041309,
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],
[
0.00041309,
-0.0002385,
-0.00016864
],
[
0,
0,
0
]
] | -0.000046 | 7.757646 | pbe | true | 111eb55ff2e5e85767efbcbab24fb9c3_216_Pr1In1Ir4 |
[
"In",
"Ir",
"Sc"
] | 3 | ABC | InIrSc | Sc1 In1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
5.18982369,
-0.00725577,
0.00024631
],
[
2.80120354,
4.36893365,
-0.00024631
],
[
-3.7788096,
-2.57785892,
2.45144123
]
] | agm003902718 | [
[
-3.732282962697137,
-2.5524636611786033,
2.45144123
],
[
5.390505880066471,
2.9422563060263602,
-3.8230977001840756e-21
],
[
-1.2248148873693339,
-1.1838326048477574,
2.45144123
]
] | [{"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": "Ir", "attached"... | [
"In",
"Ir",
"Sc"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
6.3608813,
0.03382362,
-0.1346126
],
[
0.03382362,
6.317375,
0.2466323
],
[
-0.1346126,
0.2466323,
6.4025564
]
] | -19.605241 | [
0,
0,
0
] | [
[
0.00208062,
0.00113565,
0
],
[
0.00124031,
0.00067699,
0
],
[
-0.00332093,
-0.00181263,
0
]
] | 0 | 0.97835 | pbe | true | bc803f958ff7313b49439e22851f4131_44_Sc1In1Ir1 |
[
"In",
"Ir",
"Se"
] | 4 | A2BC | InIr2Se | In1 Ir2 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
3.03573472,
0,
0
],
[
0,
3.59791382,
0
],
[
0,
0,
6.12631427
]
] | agm003912273 | [
[
1.51786736,
1.79895691,
4.5947357024999995
],
[
0,
0,
0.0907896494819774
],
[
0,
0,
2.972367485518023
],
[
1.51786736,
1.79895691,
1.5315785675
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached"... | [
"In",
"Ir",
"Ir",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.469337,
0,
0
],
[
0,
4.487318,
0
],
[
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] | -22.759493 | [
0,
0,
0,
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[
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[
0,
0,
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[
0,
0,
0
]
] | -0.000001 | 2.344213 | pbe | true | 8f6ea744e34e19485cdc691ed8a81b49_47_In1Ir2Se1 |
[
"In",
"Ir",
"Sn"
] | 6 | ABC | InIrSn | In2 Sn2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
4.78668163,
0,
0
],
[
0,
5.05899792,
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[
0,
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] | agm005613220 | [
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[
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3.11539... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ir", "attached"... | [
"In",
"In",
"Sn",
"Sn",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
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[
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] | -31.239667 | [
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[
0,
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[
0,
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]
] | 0 | 3.226857 | pbe | true | a96c4dab5b96b27512d9277bc574e338_38_In2Sn2Ir2 |
[
"In",
"Ir",
"Sr"
] | 6 | A4BC | InIrSr4 | Sr4 In1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.61970538,
4.61970538
],
[
4.61970538,
0,
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[
4.61970538,
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] | agm005484171 | [
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[
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[
6.929... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Sr",
"Sr",
"Sr",
"In",
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] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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[
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] | -13.71989 | [
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[
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[
0,
0,
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] | 0.000004 | 3.979033 | pbe | true | 8f41d5b20e7026c3ceea9021c6865a7f_216_Sr4In1Ir1 |
[
"In",
"K",
"Rh"
] | 4 | A2BC | In2KRh | K1 In2 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
3.52524459,
0,
0
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[
0,
5.34954981,
0
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[
0,
0,
5.0168982
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] | agm004439037 | [
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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": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rh", "attached": ... | [
"In",
"In",
"K",
"Rh"
] | 2023-11-16 06:57:59 | [
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[
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[
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[
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] | -12.507316 | [
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[
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[
0,
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[
0,
0,
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]
] | 0 | 1.645564 | pbe | true | a2bdc38dedc90b271b9d0886c6a88c9f_47_K1In2Rh1 |
[
"In",
"K",
"Pt"
] | 5 | A2B2C | In2K2Pt | K2 In2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
4.47494923,
0.000001,
1.28461564
],
[
2.0530879,
3.97617979,
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[
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] | agm005829605 | [
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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": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pt", "attached": ... | [
"K",
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"In",
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] | 2023-11-16 06:57:59 | [
0.4,
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] | [
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[
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] | -14.986814 | [
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[
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[
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[
0,
0,
0
]
] | -0.000005 | 1.819961 | pbe | true | 87922b892971032a5306a44709b236c8_166_K2In2Pt1 |
[
"In",
"La",
"Mg"
] | 10 | A2B2C | In2La2Mg | La4 Mg2 In4 | 3 | [
1,
1,
1
] | 3 | [
[
5.08586437,
0,
0
],
[
2.54293219,
5.74082427,
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],
[
2.54293219,
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] | agm003403625 | [
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[
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "In", "attached"... | [
"La",
"La",
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"La",
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] | 2023-11-16 06:57:59 | [
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[
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[
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... | 0.000048 | 8.758494 | pbe | true | 29f131f5f46d6668e8a7f1ca503975ab_12_La4Mg2In4 |
[
"In",
"La",
"Mg"
] | 11 | A8B2C | In8La2Mg | La2 Mg1 In8 | 3 | [
1,
1,
1
] | 3 | [
[
4.93442109,
0,
0
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[
0,
4.93442214,
0
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[
0,
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] | agm005893754 | [
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[
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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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "In", "attached"... | [
"La",
"La",
"Mg",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
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] | 2023-11-16 06:57:59 | [
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[
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] | -37.183634 | [
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[
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[
0,
0,
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],... | 0 | 3.88858 | pbe | true | 0d4b78ddea003de10b0622f243f0236d_123_La2Mg1In8 |
[
"In",
"La",
"N"
] | 7 | A4B2C | In2La4N | La4 In2 N1 | 3 | [
1,
1,
1
] | 3 | [
[
3.5128776,
0,
0
],
[
0,
4.928954,
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[
0,
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] | agm006034219 | [
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[
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3.7230... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "In", "attached": ... | [
"La",
"La",
"La",
"La",
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] | 2023-11-16 06:57:59 | [
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[
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] | -36.678973 | [
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[
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[
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0,
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]
] | 0.000293 | 5.723608 | pbe | true | 08b381f7dce8d880de8724ebae4a3bfd_65_La4In2N1 |
[
"In",
"La",
"Ni"
] | 18 | A6B2C | In2La6Ni | La12 In4 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
5.61537789,
0.00000332,
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[
0.00000474,
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[
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] | agm003494625 | [
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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": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "In", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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[
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] | -86.724849 | [
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[
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-0.... | -0.000034 | 12.287776 | pbe | true | e9141191f13515b24e6f5c7c45357796_58_La12In4Ni2 |
[
"In",
"La",
"Pu"
] | 8 | A6BC | In6LaPu | La1 Pu1 In6 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
4.71986069,
0
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[
0,
0,
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] | agm005775424 | [
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[
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[
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2.359930345,
2... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "In", "attached"... | [
"La",
"Pu",
"In",
"In",
"In",
"In",
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] | 2023-11-16 06:57:59 | [
0.75,
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[
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[
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] | -38.494655 | [
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[
0,
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[
0,
0,
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] | 5.65776 | 14.944824 | pbe | true | 8e4863c9bf033460abc37d7ade047bf5_123_La1Pu1In6 |
[
"In",
"La",
"Ru"
] | 8 | A3B3C2 | In3La3Ru2 | La3 In3 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
4.93019903,
0.00048048,
0.00051842
],
[
0.00049944,
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[
-2.46433568,
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] | agm002180978 | [
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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": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "La", "attached"... | [
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"In",
"In",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.375,
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0.25
] | [
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4.2562313,
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[
0.00534753,
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] | -45.142054 | [
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[
... | 0.000001 | 4.80509 | pbe | true | b5498950fb39523c233165ec34869115_12_La3In3Ru2 |
[
"In",
"La",
"Sn"
] | 16 | A3B3C2 | In3La3Sn2 | La6 In6 Sn4 | 3 | [
1,
1,
1
] | 3 | [
[
4.7336159,
0,
0
],
[
-2.36680795,
6.0878531,
0
],
[
0,
0,
16.56097462
]
] | agm003330716 | [
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... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "In", "attached"... | [
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"La",
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"In",
"In",
"In",
"In",
"In",
"In",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.375,
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[
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] | -71.125253 | [
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[
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[
0,
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... | 0.029252 | 13.783685 | pbe | true | 4e3c308f1609e62a1074d2bea8049881_63_La6In6Sn4 |
[
"In",
"La",
"Tc"
] | 4 | A2BC | InLa2Tc | La2 In1 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
9.78511401,
-0.02992472,
-0.01766629
],
[
9.13481121,
3.50778787,
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],
[
9.13481121,
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3.07982177
]
] | agm004231872 | [
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21.487446944490134,
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0.15467782547525488,
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13.944312728893713,
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]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "La", "attached"... | [
"In",
"La",
"La",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.370675,
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[
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],
[
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] | -21.995053 | [
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0
] | [
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[
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[
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],
[
-0.00171381,
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-0.00018598
]
] | 0.000331 | 6.149822 | pbe | true | ccca7949c1d7821aba3ad3a29979ef62_160_La2In1Tc1 |
[
"In",
"La",
"Th"
] | 12 | A6B5C | In6La5Th | La5 Th1 In6 | 3 | [
1,
1,
1
] | 3 | [
[
5.50861238,
-0.35805197,
0.91310657
],
[
-0.0215222,
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2.96182405
],
[
1.3057811,
0.29442639,
9.57932449
]
] | agm006115684 | [
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5.016387834585667,
4.025779510007878,
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5.026964697770975,
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[
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12.264028954465598
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[
2.748687707437696,
1.6089614926967644,
1.1902261555344018
],
[
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "La", "attached"... | [
"In",
"In",
"In",
"In",
"In",
"In",
"Th",
"La",
"La",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
[
3.141295,
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[
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3.1877935,
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],
[
0.02889245,
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3.17157
]
] | -54.024933 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00122218,
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[
0.00180626,
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[
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[
0.00091081,
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[
-0.00180626,
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-0.0020501
],
[
-0.00122218,
0.0034707... | -0.000009 | 4.283797 | pbe | true | c9a5ea2aab7215eb90a46e29fcdcffca_12_La5Th1In6 |
[
"In",
"La",
"Zr"
] | 4 | A2BC | InLaZr2 | La1 Zr2 In1 | 3 | [
1,
1,
1
] | 3 | [
[
3.3162586,
0,
0
],
[
0,
3.3162586,
0
],
[
0,
0,
9.51198819
]
] | agm004263528 | [
[
0,
0,
4.535803838866265
],
[
1.6581293,
1.6581293,
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],
[
0,
0,
0.286153896713865
],
[
1.6581293,
1.6581293,
2.3997405013035213
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "La", "attached"... | [
"In",
"La",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.9768708,
0,
0
],
[
0,
3.9768708,
0
],
[
0,
0,
3.8633542
]
] | -25.218949 | [
0,
0,
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0
] | [
[
0,
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[
0,
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],
[
0,
0,
0.01532376
],
[
0,
0,
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]
] | -0.00086 | 4.352387 | pbe | true | d7dcdab994a5ed5ca1f622f61739ecec_99_La1Zr2In1 |