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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3.916419950740713,
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18.79960978940913
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[
1.4541235392592868,
1.7803429574982705,
5.544750940590869
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2.5663618221396813,
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12.749559357351536
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2.8041816678603184,
1.9429570540400432,
11.594801372648464
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1.193450660506751,
0.9461669875467436,
19.415878172515008
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4.177092829493249,
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3.2251951431588544,
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22.155933077929447
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2.1453483468411463,
0.5803290071443987,
2.188427652070551
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0.8189830872665012,
14.393356036759128
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0.5466625888999248,
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9.95100469324087
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1.883974426740725,
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16.062958732363203
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[
3.4865690632592745,
0.7292227303960976,
8.281401997636795
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Pr",
"Pr",
"Pr",
"Pr",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
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0.01839661
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[
0.01142217,
0.01839667,
0.32482108
]
] | -60.899001 | [
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0,
0,
0,
0
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[
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[
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0.00263692
],
[
0.00054307,
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]
] | -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,
1.84995603,
0.86286087
],
[
5.06594947,
7.54589307,
2.41229251
],
[
-0.99173822,
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8.68870324
]
] | agm006065237 | [
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1.8564542150213834
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3.6870773279730513
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Pr",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Tm",
"Tm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.5833333333333334,
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0.3333333333333333
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[
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]
] | -54.725402 | [
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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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[
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[
0,
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[
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[
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[
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[
0.00126713,
0.00523473,
0.0008512
]
] | 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
],
[
-2.11594805,
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[
-1.89362369,
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5.23958906
]
] | agm005974092 | [
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2.1845003050000003,
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[
4.2490029797429605,
7.366597209062392,
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[
3.875571333315006,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Pr",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Ho",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
0.09090909090909091,
0.6363636363636364
] | [
[
1.974323,
0.02181749,
0.05288563
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[
0.02181751,
1.8021228,
0.0061303
],
[
0.05288563,
0.00613038,
1.8597417
]
] | -62.188456 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0.00386639,
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0.00109274
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[
0.00247508,
0.00149975,
0.0010482
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[
0.00201979,
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[
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[
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[
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[
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[
0,
0,
0
],
[
-0.00414371,
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-0.00206139
]
] | -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,
-3.52463385,
6.1048449
]
] | agm003581836 | [
[
3.834779216543592,
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4.069896620349483
],
[
6.778633361947428,
1.7696630676022413,
3.0481770798080907
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[
6.778633361947428,
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[
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[
1.01495366646756,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Pr",
"Y",
"Y",
"Y",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
0.6363636363636364,
0.09090909090909091,
0.2727272727272727
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[
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0
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[
0,
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0
],
[
0,
0,
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]
] | -54.037477 | [
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0.007,
0.007,
0.007,
0.001,
0.001,
0,
0,
0,
0,
0.001
] | [
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0
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[
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[
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[
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[
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[
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[
-0.01232546,
0,
0.0141383
],
[
-0.01503556,
0.00962959,
0.00555965
]
] | 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,
-4.16151521
],
[
0,
-0.04060581,
8.39338557
]
] | agm005950474 | [
[
3.0645658124999997,
2.4026817637414726,
4.208524734516991
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[
1.0215219375,
4.845269256258527,
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[
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[
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[
1.0215219375,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"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,
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]
] | -96.265254 | [
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0,
0,
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0,
0,
0,
0,
0,
0,
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0,
0
] | [
[
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[
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[
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[
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[
0,
-0.00823816,
-0.00215651
],
[
0,
0.00212982,
0.0081288
]
] | 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 | [
[
1.71706389,
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0
],
[
0,
0,
6.185461804841237
],
[
0,
0,
1.6800219451587626
],
[
1.71706389,
1.71706389,
3.932741875
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Ho",
"Ho",
"Sn"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.9035654,
0,
0
],
[
0,
3.9035654,
0
],
[
0,
0,
4.106853
]
] | -23.639618 | [
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] | [
[
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[
0,
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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
],
[
1.31695211,
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"Ho",
"Ho",
"Th",
"Th",
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"Rh"
] | 2023-11-16 06:57:59 | [
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] | -0.000004 | 6.859485 | pbe | true | 8590b4e0e40fb2492eb169e152bf8665_12_Ho2Th3Rh2 |
[
"Ho",
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] | 7 | A3B2C2 | Ho2Ru3Sc2 | Ho2 Sc2 Ru3 | 3 | [
1,
1,
1
] | 3 | [
[
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"Ho",
"Ho",
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"Ru",
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] | 2023-11-16 06:57:59 | [
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] | -0 | 4.547236 | pbe | true | 3f1735ce33dc92e4065caa4efc8ffa4d_12_Ho2Sc2Ru3 |
[
"Ho",
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] | 4 | A2BC | HoSrY2 | Sr1 Y2 Ho1 | 3 | [
1,
1,
1
] | 3 | [
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0
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"Sr",
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"Y",
"Ho"
] | 2023-11-16 06:57:59 | [
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] | 0.137761 | 5.849456 | pbe | true | dbe4d051f55bd5a6c2f700006d8dd46e_160_Sr1Y2Ho1 |
[
"Ho",
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] | 7 | A4B2C | Ho4ScSm2 | Sm2 Ho4 Sc1 | 3 | [
1,
1,
1
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"Sm",
"Sm",
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] | 2023-11-16 06:57:59 | [
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] | -0.000012 | 9.059421 | pbe | true | 3e8c410237ccbec1475cd2792d4d200d_166_Sm2Ho4Sc1 |
[
"Ho",
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] | 10 | A5B4C | Ho5ScTb4 | Tb4 Ho5 Sc1 | 3 | [
1,
1,
1
] | 3 | [
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"Tb",
"Ho",
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] | 2023-11-16 06:57:59 | [
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] | 0.000013 | 17.275839 | pbe | true | a9de40f888e3faf029dccbe0f4a388c8_12_Tb4Ho5Sc1 |
[
"Ho",
"Sc",
"Tm"
] | 9 | A6B2C | Ho2ScTm6 | Ho2 Tm6 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
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] | [{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"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"]}] | [
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"Tm",
"Tm",
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] | 2023-11-16 06:57:59 | [
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] | 0.000019 | 12.970399 | pbe | true | 414b17fd690880ed419ada993ae1d54e_12_Ho2Tm6Sc1 |
[
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] | 11 | A5B4C2 | Ho5Sc2Tm4 | Ho5 Tm4 Sc2 | 3 | [
1,
1,
1
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[
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] | 2023-11-16 06:57:59 | [
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] | 0.010445 | 17.091248 | pbe | true | cb8f87fbcedd65d5ad8196a90236faed_71_Ho5Tm4Sc2 |
[
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] | 12 | A3B2C | HoSc2Y3 | Y6 Ho2 Sc4 | 3 | [
1,
1,
1
] | 3 | [
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[
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[
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1,
1
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[
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1,
1,
1
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] | 0.000015 | 6.516926 | pbe | true | e9dabe88b183dcbc21881621108c903a_160_Ho2Zr1Sc1 |
[
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1,
1,
1
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[
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1,
1,
1
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] | 1.573377 | 4.773793 | pbe | true | 02bdc1587c8580ef34dcec44ebc6d663_12_Ho2Ti1Se4 |
[
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1,
1,
1
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] | 1.386863 | 4.637391 | pbe | true | 76f2335abb789d0a9167e0a62474ba67_166_Ho2Zr1Se1 |
[
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1,
1
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] | 0 | 8.964836 | pbe | true | 0ae16f39288f34b019c13540126909fd_12_Tb2Sm3Ho2 |
[
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1,
1
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] | -0.000785 | 17.866007 | pbe | true | 02c96c2390b309a43e489d07415fd49a_187_Tb5Ho5Th1 |
[
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1,
1
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[
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1,
1,
1
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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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1
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[
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2.0744943347495766,
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0.9734753732491247
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] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Y",
"Y",
"Ho",
"Ho",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
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0.5555555555555556
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[
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[
0.00833235,
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] | -0.000001 | 13.205757 | pbe | true | 3b80c0412c30371463459368fc78c0de_2_Y5Ho2Tm2 |
[
"I",
"In",
"Mg"
] | 14 | A5BC | I5InMg | Mg2 In2 I10 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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] | agm005744058 | [
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] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
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"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.7142857142857143,
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[
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[
-0.00242518,
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] | 0 | -0.002059 | pbe | true | 7606c41afe3ca76f5e407ca4d5786f02_15_Mg2In2I10 |
[
"I",
"In",
"Sb"
] | 4 | A2BC | IIn2Sb | In2 Sb1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.27596223,
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0
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[
2.27596223,
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] | agm001965793 | [
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"I",
"Sb",
"In",
"In"
] | 2023-11-16 06:57:59 | [
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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 | [
[
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0,
0
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[
2.18370231,
3.68184401,
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[
2.18370231,
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] | agm003598198 | [
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"Nd",
"Nd",
"Ir",
"Ir",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
0,
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] | -36.75159 | [
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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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] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"I",
"Ir",
"Ir",
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] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
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] | -24.9188 | [
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] | 0.000152 | 8.672514 | pbe | true | efd7c7512ecf26b9c9d893f6370247d4_225_Ti1Ir2I1 |
[
"I",
"K",
"Nb"
] | 4 | A2BC | I2KNb | K1 Nb1 I2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.76326079,
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[
3.76326079,
0,
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[
3.76326079,
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] | agm002689034 | [
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Nb",
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] | 2023-11-16 06:57:59 | [
0.5,
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[
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[
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] | -13.355996 | [
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[
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[
0,
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[
0,
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] | 0 | 0 | pbe | true | b4490d634913874936b13f2da3399e40_225_K1Nb1I2 |
[
"I",
"K",
"Pa"
] | 16 | A5B2C | I5K2Pa | K4 Pa2 I10 | 3 | [
1,
1,
1
] | 3 | [
[
4.49168836,
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0
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[
0,
11.04190261,
0
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[
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] | agm006006336 | [
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] | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
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"I",
"I",
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"I",
"I",
"I",
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"I",
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] | 2023-11-16 06:57:59 | [
0.625,
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[
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0,
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[
0,
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] | 4.000058 | 8.617319 | pbe | true | 9ba887e11bccb32cf109d9c186a1a6e8_55_K4Pa2I10 |
[
"I",
"K",
"Pt"
] | 20 | A3BC | I3KPt | K4 Pt4 I12 | 3 | [
1,
1,
1
] | 3 | [
[
7.35127699,
0,
0.17985062
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[
0,
11.85113834,
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[
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] | agm002155723 | [
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[
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] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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"K",
"K",
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] | 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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1
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[
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[
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1,
1,
1
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[
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10.1574749,
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[
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"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
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] | 0.000026 | 0 | pbe | true | 5948c09d61cff903b4d7ecf34d5de548_147_Sr1Li6I8 |
[
"I",
"Li",
"U"
] | 11 | A8B2C | I8LiU2 | Li1 U2 I8 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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[
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Li",
"U",
"U",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
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[
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]
] | 1.083576 | 1.217296 | pbe | true | 5873f62f59f17ecb4ef756a011482859_12_Li1U2I8 |
[
"I",
"Lu",
"O"
] | 6 | ABC | ILuO | Lu2 I2 O2 | 3 | [
1,
1,
1
] | 3 | [
[
3.85967655,
0,
0
],
[
0,
3.85967655,
0
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[
0,
0,
10.05679668
]
] | agm005440940 | [
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[
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] | [{"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": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
"Lu",
"I",
"I",
"O",
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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 | 0 | pbe | true | d5b19f2cc992abf785703ad01f4c07e0_129_Lu2I2O2 |
[
"I",
"Mn",
"Ta"
] | 5 | A3BC | IMn3Ta | Ta1 Mn3 I1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
4.87795568,
0
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[
0,
0,
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] | agm002526181 | [
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[
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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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Mn",
"Mn",
"Mn",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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[
0,
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[
0,
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] | -34.231422 | [
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[
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[
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[
0,
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0
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[
0,
0,
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[
0,
0,
0
]
] | 8.569387 | 4.121066 | pbe | true | 76e29aca0dc53533b310e1b633036f26_221_Ta1Mn3I1 |
[
"I",
"Na",
"O"
] | 10 | A5B4C | INa4O5 | Na4 I1 O5 | 3 | [
1,
1,
1
] | 3 | [
[
5.61749422,
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-1.30160355
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[
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Na",
"Na",
"Na",
"Na",
"I",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.4,
0.5
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[
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[
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] | -43.693161 | [
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0.001,
0.15,
0.158,
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0.158,
0.001
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[
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[
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[
-0.00073385,
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]
] | 0.987976 | 1.661423 | pbe | true | 05028b93de91a30a29097f146c9d9b1c_79_Na4I1O5 |
[
"I",
"Na",
"Pa"
] | 8 | A6BC | I6NaPa | Na1 Pa1 I6 | 3 | [
1,
1,
1
] | 3 | [
[
7.72028389,
0.37991975,
0
],
[
2.25852891,
7.47154993,
0
],
[
1.12926445,
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7.07921293
]
] | agm003767854 | [
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[
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0
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[
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[
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] | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Na",
"Pa",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
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[
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[
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[
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] | -28.206594 | [
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[
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[
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[
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]
] | 0.000001 | -0.000778 | pbe | true | e3f5d7676b512b0f269dc5f25c5e6280_12_Na1Pa1I6 |
[
"I",
"Na",
"Pd"
] | 4 | A2BC | INaPd2 | Na1 Pd2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.3945301,
3.3945301
],
[
3.3945301,
0,
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[
3.3945301,
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]
] | agm002709470 | [
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[
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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": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"I",
"Na",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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[
0,
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[
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] | -13.342074 | [
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[
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[
0,
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[
0,
0,
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]
] | -0 | 0.85393 | pbe | true | 7f1a1c3d1ea731fafed56ebbe9500442_225_Na1Pd2I1 |
[
"I",
"Na",
"Se"
] | 80 | A12B5C3 | I3Na12Se5 | Na48 Se20 I12 | 3 | [
1,
1,
1
] | 3 | [
[
15.45618797,
0,
0
],
[
-5.15206266,
14.57223377,
0
],
[
-5.15206266,
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]
] | agm001819431 | [
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] | 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
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[
1.0747416133908754,
8.102357151134717,
12.123188600958951
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1.0747411256516357,
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[
3.2242230558765685,
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9.75080850254015
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"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,
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],
[
3e-8,
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]
] | -53.644529 | [
0.22,
0.22,
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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[
0,
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[
0,
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0,
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0,
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0,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
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[
0,
-0.00030356,
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],
[
0,
0.00069415,
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]
] | 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
],
[
4.534770753607307,
0.0026573650677713004,
5.566050607150702
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[
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0
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[
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] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Sn",
"Sn",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
[
0.7858105,
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[
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0.78569686,
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],
[
0.00020816,
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0.78600156
]
] | -40.991617 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
6.1e-7,
-3.5e-7,
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[
4.1e-7,
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[
-4.1e-7,
2.4e-7,
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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,
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[
0,
0,
0
],
[
-0.00000111,
6.4e-7,
0.00264323
]
] | -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 | [
[
-3.629022894839076,
6.285652064286957,
9.16289235151568
],
[
6.666666625082298e-8,
4.1904347514289855,
9.16289235151568
],
[
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[
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[
1.1374324087125356,
6.109746579193281,
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]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"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,
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]
] | -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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[
0,
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0
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[
0.0001196,
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[
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[
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[
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[
-0.00038378,
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-0.00166759
],
[
-0.0001196,
0.0005122,
-0.00166759
]
] | 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,
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7.417671274906337
],
[
5.116386090040408,
7.059357108696195,
1.2109748350936627
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[
5.960028155036984,
5.086031872389456,
4.732244940584665
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[
3.5722679989828583,
3.5017981213509195,
2.6126022800117794
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[
0.3766840749630172,
1.7915697276105438,
3.896401169415335
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[
2.764444231017142,
3.3758034786490807,
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[
2.9964538838359904,
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[
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[
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[
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[
0.6101812334484921,
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[
2.0832736892919383,
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[
1.0384524249857543,
6.011335984353999,
7.590597403308733
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[
2.2449192589677804,
0.2791758103538054,
1.3221708749302157
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[
5.298259805014246,
0.8662656156460017,
1.0380487066912671
],
[
4.09179297103222,
6.598425789646195,
7.306475235069784
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Pu",
"Pu",
"I",
"I",
"I",
"I",
"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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0.20368584
],
[
0.15094808,
0.6499027,
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],
[
0.2036859,
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0.6822772
]
] | -112.346211 | [
1.436,
1.436,
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0.002,
0.002,
0.002,
0.002,
-0.084,
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-0.084,
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] | [
[
0.00025487,
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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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[
0.00062748,
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[
0.00312515,
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],
[
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0.00148956
],
[
-0.00312515,
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0.00326519
],
[
0.0028725,
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[
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[
0.00062987,
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[
0.00026828,
-0.00163721,
0.00109893
],
[
-0.00062987,
-0.00121785,
0.00144228
]
] | 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,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"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 | [
[
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[
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[
3.306134617964027,
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4.485160823246704
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Pa",
"Pa",
"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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],
[
-0.16830742,
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]
] | -77.513222 | [
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[
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[
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[
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],
[
0.00255832,
0.00041621,
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]
] | 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,
1.3072095267764576,
1.6893980858436692
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[
6.792450991130742,
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6.436301374156331
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[
4.5283021549999996,
2.614416465,
4.06284973
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[
0,
0,
0
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] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Pb",
"Pb",
"I",
"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.4631722,
0,
0
],
[
0,
3.4631722,
0
],
[
0,
0,
3.4256632
]
] | -13.370187 | [
0,
0,
0,
0
] | [
[
0,
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[
0,
0,
0.00647579
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.853972 | pbe | true | 81c8e377f72582e5b7fc1979bdc069e8_166_Sn1Pb2I1 |
[
"I",
"Pu",
"Th"
] | 8 | A6BC | I6PuTh | Pu1 Th1 I6 | 3 | [
1,
1,
1
] | 3 | [
[
7.86660379,
0,
0
],
[
-3.933302,
6.81267839,
0
],
[
0,
0,
18.65013732
]
] | agm2000144991 | [
[
8.733206819785866e-8,
4.541786092929749,
9.32506866
],
[
1.1799905580000001e-7,
6.81267839e-8,
9.325068846501374
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[
1.4235040958792988,
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Pu",
"Th",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.32653308,
0,
0
],
[
0,
0.32653302,
0
],
[
0,
0,
0.03015145
]
] | -40.404776 | [
5.602,
0.199,
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-0.019,
-0.019,
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] | [
[
0,
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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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[
0.00102583,
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]
] | 6.000013 | 19.402996 | pbe | true | 0c1c91b217b5d9a9f399b6cf1eb78d64_149_Pu1Th1I6 |
[
"I",
"Rb",
"Se"
] | 6 | A4BC | I4RbSe | Rb1 Se1 I4 | 3 | [
1,
1,
1
] | 3 | [
[
7.27606363,
-0.38457398,
-2.15791186
],
[
-4.14853347,
5.98986737,
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],
[
0.21469839,
0.38468703,
7.58613686
]
] | agm005838410 | [
[
4.52727549439564,
1.40124018087179,
1.6350657472526897
],
[
1.56379876218477,
2.80263993621077,
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[
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3.109168121216234
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[
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[
4.209443649261785,
1.820038280310118,
5.427903798314026
]
] | [{"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": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Se",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.25662643,
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0.07124661
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[
-0.0925263,
0.14241935,
0.12767626
],
[
0.07124442,
0.12767749,
0.20992354
]
] | -13.136389 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0.00110712,
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0.00372365
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[
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[
0.00339396,
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],
[
-0.00215605,
0.00323271,
-0.00010737
]
] | 0 | 3.933057 | pbe | true | c2005d5e342e1f0dcd4c8160f9978d70_82_Rb1Se1I4 |
[
"I",
"Rb",
"Se"
] | 10 | A2B2C | I2RbSe2 | Rb2 Se4 I4 | 3 | [
1,
1,
1
] | 3 | [
[
9.20210597,
0,
0
],
[
0,
9.20210597,
0
],
[
0,
0,
3.94521497
]
] | agm003016433 | [
[
3.489457632183358,
8.090510617183357,
0
],
[
8.090510617183357,
5.712648337816643,
0
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5.712648337816643,
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0
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[
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1.972607485
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[
0,
0,
0
],
[
4.601052985,
4.601052985,
0
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"I",
"Se",
"Se",
"Se",
"Se",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
1.3068118,
0,
0
],
[
0,
1.3068118,
0
],
[
0,
0,
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]
] | -22.295196 | [
0.002,
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0,
0,
0.003,
-0.003,
-0.001,
0.001,
0,
0
] | [
[
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0
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[
0.02101095,
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0
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[
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[
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[
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[
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[
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[
0.00800974,
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0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 8.941649 | pbe | true | 8bb70583dd7a0414f0e9e25d74cd463e_127_Rb2Se4I4 |
[
"I",
"Rh",
"Tl"
] | 10 | A3BC | IRhTl3 | Tl6 Rh2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
4.2252616,
-5.82228947,
0
],
[
4.2252616,
5.82228947,
0
],
[
0,
0,
6.61222018
]
] | agm003136342 | [
[
4.2252616,
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1.653055045
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[
4.2252616,
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[
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[
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[
4.2252616,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
5.72114,
0,
0
],
[
0,
4.5291014,
0
],
[
0,
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]
] | -32.430572 | [
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0,
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0,
0,
0,
0,
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0
] | [
[
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[
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[
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[
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[
0,
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[
0,
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0
],
[
0,
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0
]
] | 0 | 5.482658 | pbe | true | 998a112fdbf0cf6cfc6a6d73aa3011fe_63_Tl6Rh2I2 |
[
"I",
"Rh",
"Tl"
] | 20 | A3BC | IRhTl3 | Tl12 Rh4 I4 | 3 | [
1,
1,
1
] | 3 | [
[
13.08847122,
0,
-1.5081736
],
[
5.71137391,
6.34897875,
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],
[
-5.71137391,
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]
] | agm003136331 | [
[
2.0882052317058326,
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[
-1.2553435317058323,
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[
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[
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[
6.12780476,
4.8116019891123,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
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"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2,
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0.6
] | [
[
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[
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],
[
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] | -64.642356 | [
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
0,
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0
],
[
0,
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0
],
[
0,
-0.03219124,
0
]
] | 0 | 5.522719 | pbe | true | f19a743c11656867a10a000af6aa51a8_15_Tl12Rh4I4 |
[
"I",
"S",
"Tl"
] | 6 | ABC | ISTl | Tl2 S2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
10.40711248,
5e-8,
0
],
[
-1.3e-7,
4.60679491,
0
],
[
0,
0,
16.93529694
]
] | agm2000081322 | [
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Tl",
"Tl",
"S",
"S",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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[
-1e-8,
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],
[
0,
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]
] | -16.155404 | [
0,
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0,
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0
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[
0,
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[
0,
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]
] | 0 | -0.137586 | pbe | true | 8f156bd88aa363b1d052d8596829b64e_25_Tl2S2I2 |
[
"I",
"Sc",
"Sn"
] | 6 | A4BC | I4ScSn | Sc1 Sn1 I4 | 3 | [
1,
1,
1
] | 3 | [
[
3.98448269,
0.38674434,
-0.32328086
],
[
0.81548085,
8.42671959,
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],
[
-2.97972255,
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9.13122213
]
] | 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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"I",
"Sc",
"Sn"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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0.16666666666666666
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]
] | -21.241266 | [
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0.16,
0.006
] | [
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[
0.00235264,
0.00037006,
0.00204868
]
] | 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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[
-0.22330983,
10.86929381,
0.76682625
],
[
-0.22330945,
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10.04252653
]
] | agm003340848 | [
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[
4.697808601610394,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Ta",
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"Ta",
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"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -93.2217 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0,
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[
0,
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],
[
0,
0.00023309,
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]
] | -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,
-1.5e-7,
1.3e-7
],
[
-1.76595646,
6.35345958,
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],
[
-6.6e-7,
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7.43399935
]
] | agm005751724 | [
[
1.7659551400317854,
2.750168595193531,
1.8389752672880388
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[
9.542337756109351e-7,
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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": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Se",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.10029724,
-9e-8,
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[
-9e-8,
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],
[
-5e-8,
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]
] | -17.295305 | [
0,
0,
0,
0
] | [
[
0,
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[
0,
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[
0,
-0.00166233,
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 | [
[
3.8704382384599443,
1.3915436183146779,
3.780591682225153
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[
1.3261709034599445,
3.4693713066853222,
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[
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1.1549811642080168
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[
1.0499231593906238,
7.891077403244116,
2.9011698207919827
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"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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[
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0
],
[
0,
0.8303613,
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],
[
0,
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]
] | -63.32413 | [
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1.953,
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1.953
] | [
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[
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[
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[
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[
-0.00377076,
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0.00043731
],
[
-0.00377076,
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-0.00043731
]
] | 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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0
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[
0,
0,
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[
2.81380881,
0,
0
],
[
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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"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
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] | -15.576537 | [
0.068,
0.037,
0.056,
0.025,
4.172
] | [
[
0,
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[
0,
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[
0,
0,
0
],
[
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 | [
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[
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7.500000149445697
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"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,
-0.00434654
]
] | -49.077054 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00032577
],
[
0,
0,
0.00032577
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00240561,
0.00335399
],
[
0,
0.00240561,
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],
[
0,
0.00159376,
0.00104332
],
[
0,
0.00159376,
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],
[
0,
-0.00159376,
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[
0,
-0.00159376,
0.00104332
],
[
0,
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[
0,
-0.00240561,
0.00335399
],
[
0,
0,
-0.00007802
],
[
0,
0,
0.00007802
]
] | -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,
2.84790953
],
[
2.84790953,
0,
0
],
[
0,
0,
0
],
[
2.84790953,
2.84790953,
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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"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
],
[
0,
0,
0
],
[
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,
3.041301025,
0
],
[
0,
0,
3.041301025
],
[
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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"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
],
[
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
],
[
5.953711916461627,
1.8384542866293168,
5.04700281635471
],
[
3.9280522258609665,
3.7096108051163377,
7.355659186900815
],
[
7.186244379694399,
2.0551693958354242,
2.521343384634787
],
[
5.895715393650108,
5.580328453127646,
0.2322685708261117
],
[
2.9787910678496483,
3.5303911850789884,
4.1161290559032455
],
[
7.106659497462108,
4.924498963913878,
6.189810444770345
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"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,
-0.00499677
],
[
-0.01556532,
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-0.00490785
],
[
-0.02274442,
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0.00226734
],
[
-0.00491368,
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0.00743946
],
[
-0.0100944,
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],
[
0.01066129,
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0.00735116
],
[
0.00266098,
-0.00429856,
0.00006354
],
[
-0.00390775,
0.00526011,
0.00251505
]
] | -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,
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7.797464098766152
],
[
4.0309948883542335,
1.3157570346674272,
6.963178763359153
],
[
2.9292648416457663,
4.780020005332574,
1.7461806366408459
],
[
0.5508650233542336,
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1.7465099866408458
],
[
6.409394706645766,
6.382492279667428,
6.962849413359153
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[
0.5731163472876679,
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5.444290114457607
],
[
6.387143382712331,
6.21737486092799,
3.2650692855423924
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[
4.053246212287668,
1.1506396159279904,
3.2653986355423927
],
[
2.907013517712332,
4.945137424072011,
5.443960764457606
],
[
5.703895332935055,
3.471126704173687,
4.937187820152097
],
[
1.2563643970649445,
2.6246503358263142,
3.7721715798479014
],
[
2.2237654679350554,
7.691385580826315,
3.7718422298479015
],
[
4.736494262064944,
-1.595608540826314,
4.9375171701520975
],
[
1.6375090551109124,
0.2303555238818399,
7.998197789189236
],
[
5.322750674889088,
5.865421516118161,
0.7111616108107629
],
[
5.117638920110911,
0.7986862711181605,
0.7114909608107629
],
[
1.8426208098890875,
5.29709076888184,
7.997868439189236
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"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 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00050957,
0.00124501,
0.00139099
],
[
0.00050957,
-0.00124501,
-0.00139099
],
[
-0.00050957,
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-0.00139099
],
[
0.00050957,
0.00124501,
0.00139099
],
[
0.0005664,
0.00156506,
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],
[
-0.0005664,
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0.00743871
],
[
0.0005664,
-0.00156506,
0.00743871
],
[
-0.0005664,
0.00156506,
-0.00743871
],
[
-0.00246118,
0.0001713,
-0.00051251
],
[
0.00246118,
-0.0001713,
0.00051251
],
[
-0.00246118,
-0.0001713,
0.00051251
],
[
0.00246118,
0.0001713,
-0.00051251
],
[
-0.00074351,
-0.00165768,
-0.00168336
],
[
0.00074351,
0.00165768,
0.00168336
],
[
-0.00074351,
0.00165768,
0.00168336
],
[
0.00074351,
-0.00165768,
-0.00168336
],
[
-0.00191413,
0.00153933,
-0.000011
],
[
0.00191413,
-0.00153933,
0.000011
],
[
-0.00191413,
-0.00153933,
0.000011
],
[
0.00191413,
0.00153933,
-0.000011
]
] | -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
],
[
4.028042705232395,
3.8860177869766965,
2.7478295286462933
],
[
0,
0,
0
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"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,
-0.00016864
],
[
-0.00041309,
-0.0002385,
-0.00016864
],
[
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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"In",
"Ir",
"Ir",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.469337,
0,
0
],
[
0,
4.487318,
0
],
[
0,
0,
5.2953186
]
] | -22.759493 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00393514
],
[
0,
0,
-0.00393514
],
[
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,
-2.31466843
],
[
0,
-0.01533909,
5.56335512
]
] | agm005613220 | [
[
2.393340815,
4.81866189322189,
-1.9415412854804082
],
[
0,
3.3518361318138252,
0.33573905071851046
],
[
0,
0.7955698520429889,
4.3044005551512905
],
[
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] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"In",
"In",
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"Ir",
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] | 0 | 3.226857 | pbe | true | a96c4dab5b96b27512d9277bc574e338_38_In2Sn2Ir2 |
[
"In",
"Ir",
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1,
1,
1
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] | 0.000004 | 3.979033 | pbe | true | 8f41d5b20e7026c3ceea9021c6865a7f_216_Sr4In1Ir1 |
[
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] | 4 | A2BC | In2KRh | K1 In2 Rh1 | 3 | [
1,
1,
1
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] | 0 | 1.645564 | pbe | true | a2bdc38dedc90b271b9d0886c6a88c9f_47_K1In2Rh1 |
[
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1,
1,
1
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] | -0.000005 | 1.819961 | pbe | true | 87922b892971032a5306a44709b236c8_166_K2In2Pt1 |
[
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1
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] | 0.000048 | 8.758494 | pbe | true | 29f131f5f46d6668e8a7f1ca503975ab_12_La4Mg2In4 |
[
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1,
1
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] | 0 | 3.88858 | pbe | true | 0d4b78ddea003de10b0622f243f0236d_123_La2Mg1In8 |
[
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1,
1,
1
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] | 0.000293 | 5.723608 | pbe | true | 08b381f7dce8d880de8724ebae4a3bfd_65_La4In2N1 |
[
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1,
1,
1
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-0.00089759
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000034 | 12.287776 | pbe | true | e9141191f13515b24e6f5c7c45357796_58_La12In4Ni2 |
[
"In",
"La",
"Pu"
] | 8 | A6BC | In6LaPu | La1 Pu1 In6 | 3 | [
1,
1,
1
] | 3 | [
[
4.71986069,
0,
0
],
[
0,
4.71986069,
0
],
[
0,
0,
9.45156412
]
] | agm005775424 | [
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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": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"La",
"Pu",
"In",
"In",
"In",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
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0
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[
0,
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0
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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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[
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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[
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]
] | agm002180978 | [
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Ru",
"Ru",
"In",
"In",
"In",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.375,
0.375,
0.25
] | [
[
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[
0.00534753,
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]
] | -45.142054 | [
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[
0.00099659,
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[
0,
0,
0
]
] | 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,
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0,
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] | 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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
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"La",
"La",
"In",
"In",
"In",
"In",
"In",
"In",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.375,
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0.25
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[
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0
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[
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[
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] | -71.125253 | [
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0.002,
0.001,
0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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[
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[
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[
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[
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[
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[
0,
-0.00368838,
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[
0,
0.00368838,
0.00511533
]
] | 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,
-0.01766629
],
[
9.13481121,
1.6791622,
3.07982177
]
] | agm004231872 | [
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21.487446944490134,
3.949825330778046,
2.3318094649160366
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[
0.15467782547525488,
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],
[
13.944312728893713,
2.563245404591832,
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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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"In",
"La",
"La",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.370675,
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[
-0.05066998,
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],
[
-0.02991341,
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3.6430786
]
] | -21.995053 | [
0,
0,
0,
0
] | [
[
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[
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[
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-0.00102676
],
[
-0.00171381,
-0.00031503,
-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,
7.22232836,
2.96182405
],
[
1.3057811,
0.29442639,
9.57932449
]
] | agm006115684 | [
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5.016387834585667,
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5.026964697770975,
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[
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[
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[
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[
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[
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],
[
2.254786594707238,
5.99698412139581,
5.966382867510987
]
] | [{"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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"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 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
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[
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[
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[
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[
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],
[
-0.00219613,
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0.00293492
]
] | -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 | [
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[
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[
0,
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],
[
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": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"In",
"La",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0
],
[
0,
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],
[
0,
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]
] | -25.218949 | [
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0,
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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 |