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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cu",
"O",
"Re",
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] | 12 | A8B2CD | CuO8Re2Tl | Tl1 Cu1 Re2 O8 | 4 | [
1,
1,
1
] | 3 | [
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0
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"Tl",
"Cu",
"Re",
"Re",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
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] | 0 | -0.04511 | pbe | true | ac2c215a436e842e3c7a3852be585777_12_Tl1Cu1Re2O8 |
[
"Cu",
"Pb",
"S",
"Tm"
] | 16 | A4B2CD | CuPbS4Tm2 | Tm4 Cu2 Pb2 S8 | 4 | [
1,
1,
1
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
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"Pb",
"Pb",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
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] | -0.000108 | 5.877043 | pbe | true | ead940493c992cb4640991f6f39d0b5e_63_Tm4Cu2Pb2S8 |
[
"Cu",
"Pt",
"Si",
"Tb"
] | 5 | A2BCD | CuPtSi2Tb | Tb1 Cu1 Si2 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
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0,
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"Tb",
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] | 2023-11-16 06:57:59 | [
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0,
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0,
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] | 0.000002 | 2.096185 | pbe | true | 6232cc4b0004b38eb79918fa8a4c3d13_119_Tb1Cu1Si2Pt1 |
[
"Cu",
"Rh",
"Sm",
"U"
] | 10 | A6B2CD | CuRh6Sm2U | Sm2 U1 Cu1 Rh6 | 4 | [
1,
1,
1
] | 3 | [
[
6.67302215,
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] | agm004942659 | [
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] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
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"Cu",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
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] | 2023-11-16 06:57:59 | [
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] | -0 | 6.987304 | pbe | true | 1df525969f80394c15f1f175b291f64d_225_Sm2U1Cu1Rh6 |
[
"Cu",
"Rh",
"Sb",
"Sr"
] | 10 | A4B3C2D | Cu3RhSb4Sr2 | Sr2 Cu3 Sb4 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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] | agm004529556 | [
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] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Cu",
"Cu",
"Cu",
"Sb",
"Sb",
"Sb",
"Sb",
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] | 2023-11-16 06:57:59 | [
0.3,
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0.2
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] | -44.250567 | [
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] | 0 | 4.063165 | pbe | true | 094a15084c967a82a3cad10fb71248cf_115_Sr2Cu3Sb4Rh1 |
[
"Cu",
"Ru",
"Tm",
"Zn"
] | 8 | A4B2CD | CuRu2Tm4Zn | Tm4 Zn1 Cu1 Ru2 | 4 | [
1,
1,
1
] | 3 | [
[
4.82157955,
0,
0
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] | agm004791459 | [
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] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Tm",
"Tm",
"Tm",
"Tm",
"Zn",
"Cu",
"Ru",
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] | 2023-11-16 06:57:59 | [
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] | -0.000002 | 5.967337 | pbe | true | deda283c0dfad1b97c98e894b7e83f7d_166_Tm4Zn1Cu1Ru2 |
[
"Cu",
"S",
"Si",
"Sn"
] | 5 | A2BCD | CuSSiSn2 | Si1 Cu1 Sn2 S1 | 4 | [
1,
1,
1
] | 3 | [
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0,
0
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[
0,
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] | agm001547559 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"S",
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[
0,
0,
1.0639508
]
] | -18.047223 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.469893 | pbe | true | bfe13a7c5db3afb281a1efbf3d3d6253_123_Si1Cu1Sn2S1 |
[
"Dy",
"Er",
"Sc",
"Tb"
] | 12 | A6B3C2D | DyEr6Sc2Tb3 | Tb3 Dy1 Er6 Sc2 | 4 | [
1,
1,
1
] | 3 | [
[
6.03574588,
0.00200727,
0.0012129
],
[
-3.01466526,
5.2289603,
0.0012129
],
[
-1.00621735,
-1.74225417,
11.35284877
]
] | agm004650176 | [
[
-2.0069793909722144,
3.485292509670949,
5.677637284999999
],
[
4.021842660972214,
0.0034208903290511294,
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[
1.007431635,
1.7443567,
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],
[
0,
0,
0
],
[
3.0248905535790267,
1.7318808149977052,
8.581290997102306
],
[
2.008380036206539,
3.4774877480949447,
2.77436783267949
],
[
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1.7568325850022946,
2.7739835728976936
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[
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3.485575878362535,
8.581290997102306
],
[
0.006483233793461014,
0.011225651905054826,
8.58090673732051
],
[
2.0264762485064844,
0.0031375216374644826,
2.7739835728976936
],
[
0.0017347748284522757,
3.4868757628616476,
0.0012129
],
[
3.0193458451715482,
1.7440918071383518,
0.0012129
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Tb",
"Tb",
"Tb",
"Dy",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Sc",
"Sc"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.5,
0.16666666666666666,
0.25
] | [
[
0.6276075,
-0.02013486,
-0.00145784
],
[
-0.02013486,
0.60437286,
-0.00252424
],
[
-0.00145788,
-0.0025243,
0.65523666
]
] | -58.096295 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00021151,
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0
],
[
-0.00021151,
0.00012215,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00205804,
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],
[
-0.00255001,
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0.00275069
],
[
-0.00205804,
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],
[
0.0012585,
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],
[
0.00255001,
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],
[
-0.0012585,
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0.00319526
],
[
-0.00053507,
0.00030902,
0
],
[
0.00053507,
-0.00030902,
0
]
] | -0.000271 | 17.488144 | pbe | true | 9b06b694b68cf100a639bd021d822355_12_Tb3Dy1Er6Sc2 |
[
"Dy",
"Eu",
"Ni",
"Rh"
] | 4 | ABCD | DyEuNiRh | Eu1 Dy1 Ni1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.88189722,
0,
0
],
[
2.44094861,
4.22784701,
0
],
[
2.44094861,
1.40928234,
3.98605239
]
] | agm001358850 | [
[
0,
0,
0
],
[
2.44094861,
1.4092823374999999,
0.9965130975
],
[
7.3228458299999994,
4.2278470125,
2.9895392925
],
[
4.88189722,
2.8185646749999997,
1.993026195
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Ni",
"Rh",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.2118055,
0,
0
],
[
0,
-1.2118055,
0
],
[
0,
0,
-1.2118055
]
] | -29.551733 | [
6.702,
-0.164,
-0.147,
0.055
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.659423 | 12.339967 | pbe | true | d1b0869d588942590b968bc606d1fe14_216_Eu1Dy1Ni1Rh1 |
[
"Dy",
"Fe",
"Ge",
"Pd"
] | 9 | A3B3C2D | Dy3Fe3Ge2Pd | Dy3 Fe3 Ge2 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.24730147,
0,
0
],
[
0,
6.63626123,
0
],
[
0,
-3.31813061,
5.74717081
]
] | agm002272074 | [
[
2.123650735,
-2.984797287393854e-8,
3.831447225823903
],
[
2.123650735,
3.318130649847973,
1.9157235841760973
],
[
2.123650735,
2.6104796052964523,
4.521483300636336
],
[
2.123650735,
1.4153020272744152,
0
],
[
2.123650735,
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1.2256875093636639
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[
0,
0,
0
],
[
0,
4.69371160224118,
3.36459465579381
],
[
0,
0.5669686513719885,
5.74717081
],
[
0,
1.375580986386831,
2.3825761542061903
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Ge",
"Ge",
"Fe",
"Fe",
"Fe",
"Pd",
"Dy",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.2222222222222222,
0.1111111111111111
] | [
[
4.924329,
0,
0
],
[
0,
3.3351607,
0
],
[
0,
0,
3.3351607
]
] | -56.197443 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.02047848,
-0.03546977
],
[
0,
0.04095696,
0
],
[
0,
-0.02047848,
0.03546977
],
[
0,
0,
0
],
[
0,
0.00231988,
-0.00401816
],
[
0,
-0.00463977,
0
],
[
0,
0.00231988,
0.00401816
]
] | -0.000151 | 12.338124 | pbe | true | 4306f05648d055610183dda97f3665e6_189_Dy3Fe3Ge2Pd1 |
[
"Dy",
"Ga",
"In",
"Tm"
] | 4 | ABCD | DyGaInTm | Dy1 Tm1 In1 Ga1 | 4 | [
1,
1,
1
] | 3 | [
[
3.52717995,
0,
0
],
[
0,
3.52717995,
0
],
[
0,
0,
7.80660577
]
] | agm005185821 | [
[
1.763589975,
1.763589975,
0.9676866321402557
],
[
1.763589975,
1.763589975,
4.606546757767949
],
[
0,
0,
6.661617068932658
],
[
0,
0,
2.8149732014883377
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Dy",
"Tm",
"In",
"Ga"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.6835742,
0,
0
],
[
0,
1.6835742,
0
],
[
0,
0,
1.8414754
]
] | -16.861556 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00280876
],
[
0,
0,
-0.00354295
],
[
0,
0,
-0.00126895
],
[
0,
0,
0.00200314
]
] | -0.000003 | 1.855071 | pbe | true | 77b95a1879d35d1b9b69a2e27b1c8d30_99_Dy1Tm1In1Ga1 |
[
"Dy",
"Ge",
"Rh",
"Zr"
] | 20 | A5B2C2D | Dy2Ge2Rh5Zr | Dy4 Zr2 Ge4 Rh10 | 4 | [
1,
1,
1
] | 3 | [
[
3.6527646,
0,
0
],
[
0,
9.83272299,
0
],
[
0,
0,
9.83272299
]
] | agm005130399 | [
[
0,
6.617854327136491,
1.701492832136491
],
[
0,
3.214868662863509,
8.13123015786351
],
[
0,
1.701492832136491,
3.214868662863509
],
[
0,
8.13123015786351,
6.617854327136491
],
[
0,
0,
0
],
[
0,
4.916361495,
4.916361495
],
[
0,
1.2230743205157983,
6.139435815515799
],
[
0,
8.609648669484203,
3.6932871744842015
],
[
0,
6.139435815515799,
8.609648669484203
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[
0,
3.6932871744842015,
1.2230743205157983
],
[
1.8263823,
2.065090212677608,
0.6673065951670412
],
[
1.8263823,
7.767632777322393,
9.16541639483296
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[
1.8263823,
0.6673065951670412,
7.767632777322393
],
[
1.8263823,
6.981451707677608,
4.249054899832959
],
[
1.8263823,
9.16541639483296,
2.065090212677608
],
[
1.8263823,
2.8512712823223922,
5.583668090167041
],
[
1.8263823,
5.583668090167041,
6.981451707677608
],
[
1.8263823,
4.249054899832959,
2.8512712823223922
],
[
1.8263823,
4.916361495,
0
],
[
1.8263823,
0,
4.916361495
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Dy",
"Dy",
"Dy",
"Dy",
"Zr",
"Zr",
"Ge",
"Ge",
"Ge",
"Ge",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.5,
0.1
] | [
[
7.483902,
0,
0
],
[
0,
7.9246287,
0
],
[
0,
0,
7.9246287
]
] | -144.820711 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00120485,
-0.00120485
],
[
0,
0.00120485,
0.00120485
],
[
0,
-0.00120485,
0.00120485
],
[
0,
0.00120485,
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
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],
[
0,
0.00589015,
0.00589015
],
[
0,
-0.00589015,
0.00589015
],
[
0,
0.00589015,
-0.00589015
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[
0,
-0.00813229,
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],
[
0,
0.00813229,
0.00534198
],
[
0,
-0.00534198,
0.00813229
],
[
0,
-0.00813229,
0.00534198
],
[
0,
0.00534198,
-0.00813229
],
[
0,
0.00813229,
-0.00534198
],
[
0,
-0.00534198,
-0.00813229
],
[
0,
0.00534198,
0.00813229
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 4.772332 | pbe | true | 38092b54e5de345f6dc38c1bcff8f00c_127_Dy4Zr2Ge4Rh10 |
[
"Dy",
"Hg",
"Pr",
"Ru"
] | 4 | ABCD | DyHgPrRu | Pr1 Dy1 Hg1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
5.13299614,
0,
0
],
[
2.56649807,
4.44530505,
0
],
[
2.56649807,
1.48176835,
4.19107379
]
] | agm001315236 | [
[
2.56649807,
1.48176835,
1.0477684475
],
[
0,
0,
0
],
[
5.13299614,
2.9635367,
2.095536895
],
[
7.699494210000001,
4.44530505,
3.1433053424999997
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Pr",
"Ru",
"Hg",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.7695966,
0,
0
],
[
0,
2.7695966,
0
],
[
0,
0,
2.7695966
]
] | -20.04757 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000011 | 2.996581 | pbe | true | f0cbe3c54c6ce01233b6e9b8c2031cfc_216_Pr1Dy1Hg1Ru1 |
[
"Dy",
"Hg",
"Sm",
"Y"
] | 4 | ABCD | DyHgSmY | Sm1 Y1 Dy1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
5.4439137,
0,
0
],
[
2.72195685,
4.71456756,
0
],
[
2.72195685,
1.57152252,
4.44493692
]
] | agm001322278 | [
[
0,
0,
0
],
[
8.165870550000001,
4.71456756,
3.33370269
],
[
5.4439137,
3.14304504,
2.22246846
],
[
2.72195685,
1.57152252,
1.11123423
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Hg",
"Sm",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.7090967,
0,
0
],
[
0,
1.7090967,
0
],
[
0,
0,
1.7090967
]
] | -16.324117 | [
0.001,
0,
0,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002961 | 5.3309 | pbe | true | 3e62530538036b7c160bad71b6e82cb9_216_Sm1Y1Dy1Hg1 |
[
"Dy",
"Ho",
"In",
"Li"
] | 8 | A4B2CD | DyHo2In4Li | Li1 Dy1 Ho2 In4 | 4 | [
1,
1,
1
] | 3 | [
[
5.18854759,
0,
0
],
[
2.59427379,
4.49341402,
0
],
[
2.59427379,
1.49780467,
8.6545529
]
] | agm004805693 | [
[
5.188547585,
2.995609345,
4.32727645
],
[
0,
0,
0
],
[
7.782821351592336,
4.493414002557029,
6.399847315200808
],
[
2.5942738184076632,
1.497804687442972,
2.254705584799192
],
[
5.188547583773248,
2.9956093437732485,
7.512373214117654
],
[
7.7828213527904575,
4.4934140037551495,
3.289087361943712
],
[
2.594273817209542,
1.497804686244851,
5.365465538056288
],
[
5.188547586226752,
2.995609346226752,
1.1421796858823472
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1
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[
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[
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1
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1,
1
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[
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1,
1
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"N",
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] | 0.000007 | 5.304782 | pbe | true | f684da8dd75f4b110574588ddfa549f5_12_Dy3Y1Pa2N6 |
[
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"U"
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1,
1,
1
] | 3 | [
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] | 1.588412 | 3.986118 | pbe | true | 80b4e613c7905fd7af355218e53d0a7c_10_Dy1Tm2U1N4 |
[
"Dy",
"Nd",
"Pm",
"S"
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1,
1,
1
] | 3 | [
[
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"Dy",
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"S",
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"S",
"S",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.6
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[
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1,
1,
1
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] | 0.000166 | 7.606435 | pbe | true | 8e48d31793ef8594ef21790429da2a96_216_Nd1Sm1Dy1Tm1 |
[
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1,
1,
1
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"O",
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"O",
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] | 1.999899 | 0 | pbe | true | aba91206a5950601c1c8695bab17f257_119_Dy1V1P2O8 |
[
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1,
1,
1
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0,
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[
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[
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] | -0.000925 | null | pbe | true | de588a2402ddf402c0df7d904dbc4f2f_187_Pr1Er1Ga2Pd4 |
[
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1,
1
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[
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] | -0.000011 | 28.652065 | pbe | true | 0a62fb97f78140db9d67de7f1e37043e_15_Tb4Nd2Ho2Er12 |
[
"Er",
"Ho",
"Nd",
"Sm"
] | 18 | A5B2CD | ErHo5NdSm2 | Nd2 Sm4 Ho10 Er2 | 4 | [
1,
1,
1
] | 3 | [
[
8.75721718,
0,
0
],
[
0,
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0
],
[
-4.37860859,
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] | agm005165552 | [
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
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"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
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[
0,
0,
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[
0,
0,
0
]
] | 0.000567 | 20.957424 | pbe | true | a4fb57b386a4bb2464fe64d60ac72587_140_Nd2Sm4Ho10Er2 |
[
"Er",
"Ho",
"Sm",
"Tb"
] | 20 | A6B2CD | Er6HoSmTb2 | Tb4 Sm2 Ho2 Er12 | 4 | [
1,
1,
1
] | 3 | [
[
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[
0.79605799,
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] | agm004983244 | [
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
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"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
] | [
[
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[
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[
0.00064384,
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]
] | -0.000106 | 28.161242 | pbe | true | 3adc8c2fd6bba8452b8dfeacad41c506_15_Tb4Sm2Ho2Er12 |
[
"Er",
"Li",
"Pm",
"Sb"
] | 7 | A2B2C2D | Er2Li2PmSb2 | Li2 Pm1 Er2 Sb2 | 4 | [
1,
1,
1
] | 3 | [
[
4.74684229,
0,
0
],
[
2.37342115,
4.11088601,
0
],
[
2.37342115,
1.37029534,
8.84070871
]
] | agm004553053 | [
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4.746842317841266,
2.7405906878100086,
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4.746842272158734,
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[
2.373418797700962,
1.3702939807955141,
1.9128572478299062
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Li",
"Li",
"Pm",
"Er",
"Er",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
0.2857142857142857
] | [
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0,
0
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[
0,
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0
],
[
0,
0,
0.45637816
]
] | -29.801118 | [
0.005,
0.005,
0.014,
0.161,
0.161,
-0.002,
-0.002
] | [
[
0,
0,
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[
0,
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[
0,
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[
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[
0,
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[
0,
0,
0.00197771
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[
0,
0,
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]
] | 0.46777 | 5.886254 | pbe | true | 15cb7bc3c92525ab2d79f5821bae43a5_166_Li2Pm1Er2Sb2 |
[
"Er",
"Mg",
"O",
"P"
] | 8 | ABCD | ErMgOP | Er1 Mg1 O1 P1 | 4 | [
1,
1,
1
] | 3 | [
[
4.264518418,
0,
0
],
[
0,
6.096306206,
0
],
[
0,
0,
5.704299742
]
] | oqmd-7113706 | [
[
0,
4.4015,
2.40282
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[
0,
1.69481,
5.25497
],
[
2.13226,
5.37222,
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2.13226,
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2.13226,
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[
0,
1.66016,
2.32848
],
[
0,
4.43615,
5.18063
]
] | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Er",
"Er",
"Mg",
"Mg",
"O",
"O",
"P",
"P"
] | 2024-11-01 00:00:00 | [
0.25,
0.25,
0.25,
0.25
] | [
[
50.80950933,
0,
0
],
[
0,
12.3761736,
0
],
[
0,
0,
13.80264254
]
] | -48.747 | [
0,
0,
0,
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0,
0,
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0
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[
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[
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[
0,
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0.031351
],
[
0,
0.016066,
0.031351
]
] | 0.000016 | null | pbe | true | b69d73c252bc9f5c76c8cc670573d1ef_26_Er2Mg2P2O2 |
[
"Er",
"Mg",
"Se",
"Y"
] | 14 | A8B4CD | ErMgSe8Y4 | Y4 Er1 Mg1 Se8 | 4 | [
1,
1,
1
] | 3 | [
[
8.33965921,
0,
0
],
[
4.16982961,
7.22235674,
0
],
[
4.16982961,
2.40745225,
6.80719466
]
] | agm004918015 | [
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8.33965917205383,
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4.1698295682689395,
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[
12.509488780719355,
7.222356718343128,
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] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
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"Y",
"Y",
"Er",
"Mg",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.07142857142857142,
0.07142857142857142,
0.5714285714285714,
0.2857142857142857
] | [
[
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0
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[
0,
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0
],
[
0,
0,
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]
] | -84.056836 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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[
0,
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[
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[
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[
0,
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[
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[
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[
0,
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[
0.0013555,
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[
-0.0013555,
-0.0007826,
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],
[
0,
0,
0.0030571
]
] | 0.000073 | 3.890574 | pbe | true | 32b5703a41d3f17b2f62eb3f166f2ca7_160_Y4Er1Mg1Se8 |
[
"Er",
"N",
"O",
"Ta"
] | 40 | A2BCD | ErN2OTa | Er1 N2 O1 Ta1 | 4 | [
1,
1,
1
] | 3 | [
[
7.859219738,
0,
0
],
[
0,
7.860765748,
0
],
[
-7.561634811,
0,
7.890823399
]
] | oqmd-6560723 | [
[
4.175639999999999,
5.83919,
0.22805000000000003
],
[
0.23132999999999995,
5.83327,
0.23146000000000003
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[
3.847069999999998,
1.90289,
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[
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[
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[
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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": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
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[
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] | 3.994145 | 7.509244 | pbe | true | 6c2b8f850620e0a3cc0f85c575c0111b_163_Er2Pu2Rh2O12 |
[
"Eu",
"Ga",
"Gd",
"Nd"
] | 4 | ABCD | EuGaGdNd | Nd1 Eu1 Gd1 Ga1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
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0
],
[
2.72190738,
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] | agm001365873 | [
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[
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
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"Nd",
"Ga"
] | 2023-11-16 06:57:59 | [
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0.25,
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] | -32.553264 | [
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[
0,
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[
0,
0,
0
]
] | 15.268057 | 7.227493 | pbe | true | e4040e5aa53fbfd0784903c958a05815_216_Nd1Eu1Gd1Ga1 |
[
"Eu",
"Gd",
"Pb",
"Tl"
] | 4 | ABCD | EuGdPbTl | Eu1 Gd1 Tl1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
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0
],
[
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] | agm001393446 | [
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Pb",
"Eu",
"Tl",
"Gd"
] | 2023-11-16 06:57:59 | [
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0.25,
0.25
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[
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[
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] | -32.199565 | [
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[
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[
0,
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[
0,
0,
0
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] | 14.352983 | 2.794797 | pbe | true | 558130119166be1ac98964202265b048_216_Eu1Gd1Tl1Pb1 |
[
"Eu",
"Ge",
"Hg",
"In"
] | 4 | ABCD | EuGeHgIn | Eu1 In1 Hg1 Ge1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.61942786,
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0
],
[
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[
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"Eu",
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"Hg",
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] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
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[
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[
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] | -19.166392 | [
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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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] | 6.867297 | 3.069904 | pbe | true | 7fb62ea12ba84ca72d89da731e8c0378_216_Eu1In1Hg1Ge1 |
[
"Eu",
"K",
"O",
"P"
] | 11 | A7B2CD | EuKO7P2 | K1 Eu1 P2 O7 | 4 | [
1,
1,
1
] | 3 | [
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[
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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": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"P",
"P",
"K",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
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[
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0,
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[
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],
[
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]
] | 5.992914 | 11.832631 | pbe | true | 0d43ab9853f04583c538b498a347ff7a_5_K1Eu1P2O7 |
[
"Eu",
"Na",
"Pr",
"Tl"
] | 4 | ABCD | EuNaPrTl | Na1 Pr1 Eu1 Tl1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.82977948,
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0
],
[
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] | agm001386825 | [
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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": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
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"Tl",
"Na"
] | 2023-11-16 06:57:59 | [
0.25,
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0.25,
0.25
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[
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[
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] | -19.22688 | [
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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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] | -7.407501 | 11.424727 | pbe | true | 1127020b69dc9c32db31439e99feb69f_216_Na1Pr1Eu1Tl1 |
[
"Eu",
"Na",
"Se",
"Si"
] | 13 | A6B3C2D2 | Eu2Na3Se6Si2 | Na3 Eu2 Si2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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[
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] | agm005246859 | [
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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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
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"Na",
"Na",
"Eu",
"Eu",
"Si",
"Si",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.15384615384615385,
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[
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[
0,
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] | -70.599615 | [
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0.04,
0.04,
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[
0,
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],
[
0,
0.00141238,
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]
] | 14.491661 | 3.3783 | pbe | true | 9bdd5399d9de9d5ee875d62f82c0e990_12_Na3Eu2Si2Se6 |
[
"Eu",
"Rh",
"Ru",
"Tm"
] | 4 | ABCD | EuRhRuTm | Eu1 Tm1 Ru1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
2.41971421,
4.19106795,
0
],
[
2.41971421,
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]
] | agm001314191 | [
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[
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],
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] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
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"Tm",
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] | 2023-11-16 06:57:59 | [
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[
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] | 6.40273 | 8.472458 | pbe | true | 2f93aad6a5d61c37719950f493154540_216_Eu1Tm1Ru1Rh1 |
[
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"Fe",
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1,
1,
1
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
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"F",
"F",
"F",
"F",
"F",
"F",
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] | 2023-11-16 06:57:59 | [
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] | 7.999998 | 0 | pbe | true | bde3bf507474e7882f807bf96fb84275_163_K2Ga2Fe2F12 |
[
"F",
"Fe",
"O",
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] | 5 | A2BCD | F2FeOSe | Fe1 Se1 O1 F2 | 4 | [
1,
1,
1
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0
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0,
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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": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"O",
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] | -2.125105 | 1.260336 | pbe | true | 5db1c0a843e05e34477b73994c14f484_123_Fe1Se1O1F2 |
[
"F",
"Ga",
"N",
"Sb"
] | 5 | A2BCD | FGaN2Sb | Ga1 Sb1 N2 F1 | 4 | [
1,
1,
1
] | 3 | [
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3.9916328,
0,
0
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[
0,
3.9916328,
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[
0,
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] | agm001718599 | [
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Sb",
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[
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] | 0.271635 | 2.837239 | pbe | true | 3729e62b607b098fb26d700a1f00fa5f_123_Ga1Sb1N2F1 |
[
"F",
"H",
"N",
"Si"
] | 5 | A2BCD | FHN2Si | Si1 H1 N2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
3.1244609,
0,
0
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[
0,
3.1244609,
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[
0,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"H",
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[
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[
0,
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[
0,
0,
0
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] | 0 | 0.915631 | pbe | true | ce9a9621cc57972ff6135081082cd105_123_Si1H1N2F1 |
[
"F",
"In",
"Mo",
"V"
] | 5 | A2BCD | FIn2MoV | V1 In2 Mo1 F1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.0951055,
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[
0,
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[
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Mo",
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"F",
"In",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.2
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[
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] | -18.960358 | [
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[
0,
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[
0,
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] | 3.254036 | 2.454268 | pbe | true | 3c598cef793244e1af0793cfb8050497_123_V1In2Mo1F1 |
[
"F",
"In",
"O",
"Ta"
] | 5 | A2BCD | FInO2Ta | Ta1 In1 O2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
4.08546994,
0,
0
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[
0,
4.08546994,
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[
0,
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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": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"F",
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"O",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
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] | -36.186158 | [
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0.426
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[
0,
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[
0,
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0
]
] | 0.556362 | 1.981151 | pbe | true | 9aae813b8a76f6422d68d4ac489c6b5d_123_Ta1In1O2F1 |
[
"F",
"K",
"Pb",
"Se"
] | 5 | A2BCD | FK2PbSe | K2 Pb1 Se1 F1 | 4 | [
1,
1,
1
] | 3 | [
[
6.89304491,
0,
0
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[
0,
5.34331699,
0
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[
0,
0,
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[
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Pb",
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"K",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.2
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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
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] | 0 | 2.236098 | pbe | true | 192b3906434d79ac8d716058dc1ff2b5_123_K2Pb1Se1F1 |
[
"F",
"K",
"Pb",
"Tm"
] | 9 | A6BCD | F6KPbTm | K1 Tm1 Pb1 F6 | 4 | [
1,
1,
1
] | 3 | [
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[
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"K",
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"Pb",
"F",
"F",
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"F",
"F"
] | 2023-11-16 06:57:59 | [
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[
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] | -0 | 0 | pbe | true | 30bc0f56c57e2ed8d98a372956095921_149_K1Tm1Pb1F6 |
[
"F",
"Li",
"Mn",
"O"
] | 28 | A7B3C3D | F3Li7MnO3 | Li14 Mn2 O6 F6 | 4 | [
1,
1,
1
] | 3 | [
[
5.46445199,
0.06729613,
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[
-2.12944872,
5.37066483,
1.72688108
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[
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] | agm005283546 | [
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[
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[
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[
2.139412415,
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[
0,
0,
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Tl",
"N",
"N",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.6461534,
0,
0
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[
0,
0.6461534,
0
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[
0,
0,
0.8735314
]
] | -27.211775 | [
-0.011,
0.01,
0.089,
0.089,
0
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[
0,
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[
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[
0,
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[
0,
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[
0,
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] | 0.234418 | 2.347825 | pbe | true | fa87fdb4a1eb6f7fb1f40a5ad02d22bc_123_Y1Tl1N2F1 |
[
"F",
"O",
"Os",
"Pt"
] | 5 | A2BCD | F2OOsPt | Os1 Pt1 O1 F2 | 4 | [
1,
1,
1
] | 3 | [
[
4.32675031,
0,
0
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[
0,
4.32675031,
0
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[
0,
0,
3.69310065
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] | agm001700720 | [
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[
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[
0,
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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": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Os",
"O",
"Pt",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
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[
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[
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] | -25.980577 | [
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[
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0.002656 | 3.696024 | pbe | true | 78169cf85219018b0e4deb5731808a61_123_Os1Pt1O1F2 |
[
"F",
"S",
"Sc",
"Tl"
] | 5 | A2BCD | FS2ScTl | Sc1 Tl1 S2 F1 | 4 | [
1,
1,
1
] | 3 | [
[
5.0856521,
0,
0
],
[
0,
5.0856521,
0
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[
0,
0,
4.07906579
]
] | agm001610225 | [
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[
0,
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Sc",
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"S",
"S",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
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[
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[
0,
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[
0,
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] | -26.93867 | [
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[
0,
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[
0,
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[
0,
0,
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] | 0.000162 | 2.631458 | pbe | true | 4ac340e1974c107ddaead2e1fac37f7a_123_Sc1Tl1S2F1 |
[
"F",
"Si",
"Sr",
"Zr"
] | 5 | A2BCD | FSiSrZr2 | Sr1 Zr2 Si1 F1 | 4 | [
1,
1,
1
] | 3 | [
[
4.45287824,
0,
0
],
[
0,
5.63635892,
0
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[
0,
0,
4.45287824
]
] | agm001520982 | [
[
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0,
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[
0,
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[
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Sr",
"Si",
"Zr",
"Zr",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
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[
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[
0,
2.6277907,
0
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[
0,
0,
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] | -28.314197 | [
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[
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0 | 5.352564 | pbe | true | 608fc060b83088e770e174235dce6151_123_Sr1Zr2Si1F1 |
[
"Fe",
"Ga",
"Pm",
"Pt"
] | 10 | A4B3C2D | FeGa4Pm2Pt3 | Pm2 Ga4 Fe1 Pt3 | 4 | [
1,
1,
1
] | 3 | [
[
4.17796417,
0,
0
],
[
0,
4.17796417,
0
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[
0,
0,
10.85817578
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] | agm004518118 | [
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[
0,
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] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pm",
"Pm",
"Ga",
"Ga",
"Ga",
"Ga",
"Fe",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.1,
0.4,
0.2,
0.3
] | [
[
3.8863108,
0,
0
],
[
0,
3.8863108,
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[
0,
0,
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] | -56.180448 | [
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0.011,
0.014,
-0.047,
-0.047,
2.507,
0.024,
0.018,
0.018
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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,
0.00116095
]
] | 2.557811 | 7.37181 | pbe | true | 399c35487c349824cfe9eb35f99c41eb_115_Pm2Ga4Fe1Pt3 |
[
"Fe",
"Ga",
"Re",
"Sc"
] | 5 | A2BCD | FeGaReSc2 | Sc2 Ga1 Fe1 Re1 | 4 | [
1,
1,
1
] | 3 | [
[
4.59290263,
0,
0
],
[
0,
4.48539191,
0
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[
0,
0,
4.59290263
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] | agm001575205 | [
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[
0,
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[
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] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Sc",
"Sc",
"Re",
"Fe",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
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[
0,
4.8572516,
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[
0,
0,
3.715306
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] | -33.577581 | [
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1.74,
0.645,
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[
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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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[
0,
0,
0
]
] | 2.285802 | 4.108684 | pbe | true | e00a6633950682556905c04aec85ad31_123_Sc2Ga1Fe1Re1 |
[
"Fe",
"Ge",
"I",
"Sn"
] | 5 | A2BCD | FeGe2ISn | Fe1 Sn1 Ge2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
5.62005389,
0,
0
],
[
0,
4.73694727,
0
],
[
0,
0,
5.62005389
]
] | agm001431854 | [
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0,
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[
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[
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[
2.810026945,
2.368473635,
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[
0,
2.368473635,
0
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Ge",
"Ge",
"Sn",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-10.625868,
0,
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[
0,
-41.73151,
0
],
[
0,
0,
-10.625868
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] | -16.631281 | [
0.01,
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-0.06,
0.042,
0.106
] | [
[
0,
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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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[
0,
0,
0
]
] | 0.031659 | 7.281954 | pbe | true | 889a9eb1c51d102358ab830a22b0dc8a_123_Fe1Sn1Ge2I1 |
[
"Fe",
"Ge",
"Ir",
"Tc"
] | 4 | ABCD | FeGeIrTc | Fe1 Tc1 Ge1 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
4.27775506,
0,
0
],
[
2.13887753,
3.70464455,
0
],
[
2.13887753,
1.23488152,
3.49277238
]
] | agm001288740 | [
[
2.13887753,
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0,
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[
4.27775506,
2.4697630349999997,
1.74638619
],
[
6.416632589999999,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ge",
"Ir",
"Tc",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
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[
0,
4.2581935,
0
],
[
0,
0,
4.2581935
]
] | -32.668176 | [
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0.331,
0.294,
2.874
] | [
[
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 3.620049 | 3.057746 | pbe | true | 8d53321064cac00f86cf9a25fc0b1c6b_216_Fe1Tc1Ge1Ir1 |
[
"Fe",
"Hf",
"O",
"Tb"
] | 10 | A6B2CD | Fe2HfO6Tb | Tb1 Hf1 Fe2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.39968847,
0.00928154,
-0.0482368
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[
2.7079061,
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[
2.65876669,
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4.86922115
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] | agm004954135 | [
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[
3.765520219463518,
2.9436361230482184,
3.7145805756047428
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Tb",
"Hf",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
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[
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1.1523755,
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[
0.0111177,
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1.2400455
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] | -81.386192 | [
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0.023,
3.786,
4.329,
0.095,
0.096,
0.092,
0.127,
0.126,
0.125
] | [
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[
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[
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[
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[
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[
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[
-0.00170117,
-0.00030963,
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],
[
-0.00154524,
0.00144724,
0.0003509
]
] | 9.008098 | 0 | pbe | true | 7ee30bd01ea0c5d06cf47a3de17bc5d8_1_Tb1Hf1Fe2O6 |
[
"Fe",
"Hf",
"Pd",
"Zr"
] | 5 | A2BCD | FeHf2PdZr | Hf2 Zr1 Fe1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.92645902,
0,
0
],
[
0,
5.00388081,
0
],
[
0,
0,
4.92645902
]
] | agm001524244 | [
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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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1,
1
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[
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1,
1
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[
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-0.00044353
],
[
-0.00001058,
0.00353371,
0.00044353
],
[
-0.00001058,
-0.00353371,
0.00044353
],
[
0.00090859,
-0.00044124,
0.0021367
],
[
0.00090859,
0.00044124,
0.0021367
],
[
-0.00090859,
0.00044124,
-0.0021367
],
[
-0.00090859,
-0.00044124,
-0.0021367
],
[
0.00273528,
-0.00148847,
-0.00002081
],
[
0.00273528,
0.00148847,
-0.00002081
],
[
-0.00273528,
0.00148847,
0.00002081
],
[
-0.00273528,
-0.00148847,
0.00002081
]
] | 25.93613 | -0.018454 | pbe | true | 230e9347258d419e6839edcfd1567b11_14_Mn2Fe4Te2O12 |
[
"Fe",
"Mn",
"N",
"Ni"
] | 5 | A2BCD | Fe2MnNNi | Mn1 Fe2 Ni1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
3.76930308,
0,
0
],
[
0,
3.76930308,
0
],
[
0,
0,
3.83439439
]
] | agm001626794 | [
[
1.88465154,
1.88465154,
1.917197195
],
[
0,
0,
1.917197195
],
[
0,
1.88465154,
0
],
[
1.88465154,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ni",
"Mn",
"Fe",
"Fe",
"N"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.5670217,
0,
0
],
[
0,
1.5670217,
0
],
[
0,
0,
2.194236
]
] | -40.604919 | [
0.872,
2.739,
2.339,
2.339,
-0.034
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.175117 | 5.447232 | pbe | true | 40b47a87b41e2932a29f918189bfd2f4_123_Mn1Fe2Ni1N1 |
[
"Fe",
"Mn",
"Sb",
"Te"
] | 5 | A2BCD | FeMnSbTe2 | Mn1 Fe1 Sb1 Te2 | 4 | [
1,
1,
1
] | 3 | [
[
4.9667723,
0,
0
],
[
0,
4.9667723,
0
],
[
0,
0,
4.7466203
]
] | agm001807320 | [
[
0,
0,
2.37331015
],
[
0,
2.48338615,
0
],
[
2.48338615,
0,
0
],
[
0,
0,
0
],
[
2.48338615,
2.48338615,
2.37331015
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Sb",
"Te",
"Te",
"Fe",
"Mn"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
66.29618,
0,
0
],
[
0,
66.29618,
0
],
[
0,
0,
68.8734
]
] | -24.674054 | [
-0.056,
-0.083,
-0.083,
-1.53,
4.241
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.683699 | 4.695899 | pbe | true | e232a90ae1846c4949bc6b2446f05388_123_Mn1Fe1Sb1Te2 |
[
"Fe",
"N",
"P",
"S"
] | 5 | A2BCD | FeNPS2 | Fe1 P1 S2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.25235146,
0,
0
],
[
0,
4.25235146,
0
],
[
0,
0,
3.79192783
]
] | agm001777208 | [
[
0,
0,
1.895963915
],
[
0,
2.12617573,
0
],
[
2.12617573,
0,
0
],
[
2.12617573,
2.12617573,
1.895963915
],
[
0,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"S",
"S",
"Fe",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.2864222,
0,
0
],
[
0,
0.2864222,
0
],
[
0,
0,
0.3894288
]
] | -24.848486 | [
-0.112,
0.033,
0.033,
3.159,
-0.053
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.004052 | 4.446755 | pbe | true | 3bebafdfb580692c650b4e65a428d2d4_123_Fe1P1S2N1 |
[
"Fe",
"Na",
"O",
"Pt"
] | 11 | A6B2C2D | FeNa2O6Pt2 | Na2 Fe1 Pt2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.49584991,
-0.08751605,
0.06102737
],
[
-2.79244228,
4.73437339,
0.06102737
],
[
-0.95675941,
-1.64456312,
5.38929567
]
] | agm004580617 | [
[
4.141435798535983,
0.7004430315264593,
0.06102737
],
[
-1.4380281685359833,
3.946414308473541,
0.06102737
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[
-0.478379705,
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2.694647835
],
[
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2.2965281884091904,
2.755675205
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[
2.2404958094516303,
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2.755675205
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[
1.3030328008946561,
2.239768604684422,
3.809294964446454
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[
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0.8003041862653253,
3.76744088522901
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[
0.4436154191053434,
0.7625256153155782,
1.702055445553546
],
[
1.4409948996006436,
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3.76744088522901
],
[
3.254522917588074,
2.201990033734675,
1.7439095247709895
],
[
0.3056533203993565,
3.9175573478041534,
1.7439095247709895
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Na",
"Na",
"Fe",
"Pt",
"Pt",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.18181818181818182,
0.5454545454545454,
0.18181818181818182
] | [
[
1.6223358,
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0.02761414
],
[
-0.32679355,
1.250733,
0.04746564
],
[
0.02761421,
0.04746575,
1.5713757
]
] | -61.801911 | [
0.001,
0.001,
3.761,
0.005,
0.005,
0.024,
0.025,
0.024,
0.025,
0.025,
0.025
] | [
[
-0.00128469,
0.0007474,
0
],
[
0.00128469,
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0
],
[
0,
0,
0
],
[
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0.00103683,
0
],
[
0.0017822,
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0
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[
-0.00149436,
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0.00297266
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[
0.00140438,
0.00018351,
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[
0.00149436,
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[
-0.0005346,
0.00131155,
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],
[
-0.00140438,
-0.00018351,
0.00223264
],
[
0.0005346,
-0.00131155,
0.00223264
]
] | 4.002582 | -0.000596 | pbe | true | c87925e7e062d6d2175fc97dbc896e84_12_Na2Fe1Pt2O6 |
[
"Fe",
"Nb",
"Pt",
"Ru"
] | 4 | ABCD | FeNbPtRu | Nb1 Fe1 Ru1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.4200238,
0,
0
],
[
2.2100119,
3.8278529,
0
],
[
2.2100119,
1.27595097,
3.60893432
]
] | agm001909034 | [
[
4.4200238,
2.551901935,
1.80446716
],
[
6.6300357000000005,
3.8278529025,
2.70670074
],
[
2.2100119,
1.2759509675,
0.90223358
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Ru",
"Nb",
"Fe",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
4.297247,
0,
0
],
[
0,
4.297247,
0
],
[
0,
0,
4.297247
]
] | -34.376651 | [
0.514,
-0.23,
2.917,
-0.029
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.178467 | 5.450459 | pbe | true | 9a0b0e9d772a296190e319dfd24e45d2_216_Nb1Fe1Ru1Pt1 |
[
"Fe",
"O",
"Pr",
"Rh"
] | 10 | A6B2CD | FeO6Pr2Rh | Pr2 Fe1 Rh1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.48796963,
-0.02701185,
-0.01941715
],
[
2.54275098,
4.86342977,
-0.01941654
],
[
2.54275097,
1.53134439,
4.61609183
]
] | agm002298955 | [
[
7.9379100137658964,
4.78052067962733,
3.4363220280236226
],
[
2.635561566234105,
1.5872416303726702,
1.1409361119763777
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[
0,
0,
0
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[
5.28673579,
3.183881155,
2.2886290700000003
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[
4.173397917183652,
3.858601919489424,
0.7514182288753778
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[
5.362439205753215,
1.312671924136819,
1.5465858693804744
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[
3.668183736980109,
2.7807020367870248,
3.4180191210130033
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[
6.400073662816348,
2.509160390510576,
3.8258399111246226
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[
6.905287843019892,
3.587060273212975,
1.1592390189869972
],
[
5.211032374246786,
5.05509038586318,
3.030672270619526
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Pr",
"Pr",
"Rh",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.2,
0.1
] | [
[
1.3970262,
0.45059183,
0.32401085
],
[
0.45059207,
0.92089325,
0.19499351
],
[
0.32401094,
0.1949938,
0.78904694
]
] | -74.71343 | [
0.009,
0.009,
0.162,
4.264,
0.079,
0.079,
0.079,
0.079,
0.079,
0.079
] | [
[
0.00099902,
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0.00044279
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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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[
0.0000992,
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[
0.00017815,
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0.00121674
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[
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0.00135136
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[
-0.0000992,
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0.00379814
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[
0.00309007,
-0.00174403,
-0.00135136
],
[
-0.00017815,
0.00360325,
-0.00121674
]
] | 5.000035 | 0 | pbe | true | c4461ee789428440320186c6cf59ce77_148_Pr2Fe1Rh1O6 |
[
"Fe",
"Pb",
"S",
"Sn"
] | 5 | A2BCD | Fe2PbSSn | Fe2 Sn1 Pb1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
4.35119775,
0,
0
],
[
0,
5.69657046,
0
],
[
0,
0,
4.35119775
]
] | agm001452448 | [
[
2.175598875,
2.84828523,
2.175598875
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[
0,
0,
0
],
[
0,
2.84828523,
0
],
[
0,
0,
2.175598875
],
[
2.175598875,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Pb",
"S",
"Sn",
"Fe",
"Fe"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
4.649225,
0,
0
],
[
0,
5.070283,
0
],
[
0,
0,
4.649225
]
] | -26.606172 | [
-0.034,
0.015,
0.013,
2.326,
2.706
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.930486 | 8.773106 | pbe | true | 568309242a65f6696890145f47d4c2b1_123_Fe2Sn1Pb1S1 |
[
"Fe",
"Pm",
"Pt",
"Si"
] | 10 | A4B3C2D | FePm2Pt4Si3 | Pm2 Fe1 Si3 Pt4 | 4 | [
1,
1,
1
] | 3 | [
[
4.24281864,
0,
0
],
[
0,
4.24281864,
0
],
[
0,
0,
9.9733496
]
] | agm004515507 | [
[
2.12140932,
0,
2.560919409960496
],
[
0,
2.12140932,
7.412430190039505
],
[
2.12140932,
2.12140932,
4.9866748
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[
0,
0,
4.9866748
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[
2.12140932,
0,
8.661516130782056
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[
0,
2.12140932,
1.3118334692179439
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[
2.12140932,
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0
],
[
0,
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0
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[
2.12140932,
0,
6.2838259028708086
],
[
0,
2.12140932,
3.6895236971291925
]
] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Pm",
"Pm",
"Fe",
"Si",
"Si",
"Si",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.4,
0.3
] | [
[
2.6015666,
0,
0
],
[
0,
2.6015666,
0
],
[
0,
0,
2.3617373
]
] | -68.245477 | [
-0.039,
-0.039,
2.781,
0.016,
-0.005,
-0.005,
-0.005,
0.006,
0.104,
0.104
] | [
[
0,
0,
0.00059968
],
[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
0.00242355
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00004836
],
[
0,
0,
0.00004836
]
] | 2.880525 | 6.930139 | pbe | true | 14a6fe861c2819a1145f2a484ebe1cae_115_Pm2Fe1Si3Pt4 |
[
"Ga",
"Gd",
"La",
"Tm"
] | 4 | ABCD | GaGdLaTm | La1 Gd1 Tm1 Ga1 | 4 | [
1,
1,
1
] | 3 | [
[
5.41290057,
0,
0
],
[
2.70645028,
4.6877094,
0
],
[
2.70645028,
1.5625698,
4.41961481
]
] | agm001365616 | [
[
0,
0,
0
],
[
8.1193508475,
4.6877094,
3.3147111075
],
[
2.7064502825,
1.5625698,
1.1049037025
],
[
5.412900565,
3.1251396,
2.209807405
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Gd",
"Tm",
"Ga",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.1671399,
0,
0
],
[
0,
1.1671399,
0
],
[
0,
0,
1.1671399
]
] | -27.056711 | [
-7.279,
-0.339,
0.023,
-0.147
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -8.237673 | 4.386748 | pbe | true | 8a3c45baa6385706090e5017c1adbcef_216_La1Gd1Tm1Ga1 |
[
"Ga",
"H",
"Ru",
"Sr"
] | 5 | A2BCD | GaHRu2Sr | Sr1 Ga1 Ru2 H1 | 4 | [
1,
1,
1
] | 3 | [
[
4.57459376,
0,
0
],
[
0,
5.76295252,
0
],
[
0,
0,
4.57459376
]
] | agm001454084 | [
[
0,
0,
2.28729688
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[
2.28729688,
0,
0
],
[
2.28729688,
2.88147626,
2.28729688
],
[
0,
0,
0
],
[
0,
2.88147626,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ru",
"Ru",
"H",
"Ga",
"Sr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
10.668212,
0,
0
],
[
0,
36.205482,
0
],
[
0,
0,
10.668212
]
] | -20.698066 | [
1.273,
1.157,
0.06,
-0.047,
-0.029
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.558558 | 3.994188 | pbe | true | 09cecd64efb66e4db58c3ccddf64d685_123_Sr1Ga1Ru2H1 |
[
"Ga",
"H",
"Pr",
"Ru"
] | 10 | A2BCD | GaH2PrRu | Pr2 Ga2 H4 Ru2 | 4 | [
1,
1,
1
] | 3 | [
[
3.96591594,
0,
0
],
[
-1.98295797,
5.47155272,
0
],
[
0,
0,
6.13973273
]
] | agm005008378 | [
[
1.9829579501704206,
2.218544298523826,
4.604799547500001
],
[
1.9829579595937823e-8,
3.253008421476174,
1.5349331825
],
[
7.814185932614635e-17,
4.677129335529902,
4.604799547500001
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[
1.9829579700000004,
0.7944233844700975,
1.5349331825
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[
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1.7184578399355175,
5.825026054962626
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[
1.9829579898295795,
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0.3147066750373747
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[
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1.7184578399355175,
3.384573040037375
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[
1.9829579898295795,
3.7530948800644826,
2.7551596899626256
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[
0,
0,
0
],
[
0,
0,
3.069866365
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pr",
"Pr",
"Ga",
"Ga",
"H",
"H",
"H",
"H",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
6.060435,
0,
0
],
[
0,
5.028337,
0
],
[
0,
0,
5.907838
]
] | -52.918022 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00335525,
0
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[
0,
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0
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[
0,
0.0018271,
0
],
[
0,
-0.0018271,
0
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[
0,
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0.00417276
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[
0,
0.00297633,
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[
0,
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],
[
0,
0.00297633,
0.00417276
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 2.525255 | pbe | true | 15ada8e7b5613d889d65dd3111a65202_63_Pr2Ga2H4Ru2 |
[
"Ga",
"Hg",
"Ho",
"Te"
] | 16 | A8B4C3D | Ga3HgHo8Te4 | Ho8 Ga3 Hg1 Te4 | 4 | [
1,
1,
1
] | 3 | [
[
8.20488943,
0,
0
],
[
0,
8.90846249,
0.4902291
],
[
-4.10244471,
-4.09725985,
5.80461316
]
] | agm004730969 | [
[
-2.0141612362190715,
2.523590431349779,
6.103400611019543
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[
2.4908012746623318e-9,
4.535217573680577,
3.253519509017887
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[
2.5568557049453966e-9,
0.2838767806734508,
3.099232771800341
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[
2.014161328159252,
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[
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2.90230658
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[
0,
0,
0
],
[
-2.051222355,
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2.90230658
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ga",
"Ga",
"Ga",
"Hg",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.1875,
0.0625,
0.5,
0.25
] | [
[
0.86899173,
0,
0
],
[
0,
0.92501736,
0.03409722
],
[
0,
0.03409736,
0.97557276
]
] | -72.900438 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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[
0,
0.00016061,
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[
0,
0.00012235,
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[
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[
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[
0,
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[
0,
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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
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 7.128466 | pbe | true | 0e010a9d5853041c31da64ce9a20771c_166_Ho8Ga3Hg1Te4 |
[
"Ga",
"Ho",
"Rh",
"Tm"
] | 4 | ABCD | GaHoRhTm | Ho1 Tm1 Ga1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
3.82576361,
0,
0
],
[
0,
4.32427253,
0
],
[
-1.91288181,
0,
5.30302209
]
] | agm005207845 | [
[
1.912881801412604,
2.162136265,
3.8048082588364114
],
[
1.7715124809242992e-8,
0,
1.4993693066467784
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[
1.9128817851362292,
2.162136265,
0.7794944518525748
],
[
-4.263967536203869e-9,
0,
4.522382768708415
]
] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"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": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ho",
"Tm",
"Ga",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.9186351,
0,
0
],
[
0,
4.105463,
0
],
[
0,
0,
3.5999455
]
] | -22.453024 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00452152
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[
0,
0,
0.00321128
],
[
0,
0,
-0.00772661
],
[
0,
0,
-0.0000062
]
] | -0.000018 | 2.651454 | pbe | true | 52e55ad263550f9b6b496a945c4fae51_38_Ho1Tm1Ga1Rh1 |
[
"Ga",
"Ir",
"Ni",
"Tm"
] | 10 | A4B3C2D | Ga4Ir3NiTm2 | Tm2 Ga4 Ni1 Ir3 | 4 | [
1,
1,
1
] | 3 | [
[
3.97051055,
0,
0
],
[
0,
3.97051055,
0
],
[
0,
0,
11.12068995
]
] | agm004530915 | [
[
1.985255275,
0,
2.8046594683216033
],
[
0,
1.985255275,
8.316030481678396
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[
1.985255275,
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0
],
[
0,
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[
1.985255275,
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[
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[
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[
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[
1.985255275,
0,
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],
[
0,
1.985255275,
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]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Tm",
"Tm",
"Ga",
"Ga",
"Ga",
"Ga",
"Ni",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.4,
0.3,
0.1,
0.2
] | [
[
-0.5996603,
0,
0
],
[
0,
-0.5996603,
0
],
[
0,
0,
-0.3956074
]
] | -60.122161 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0.00619384
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00471927
],
[
0,
0,
-0.00471927
]
] | -0.000015 | 4.865353 | pbe | true | 6386667872aef1205dfa25ca7305f548_115_Tm2Ga4Ni1Ir3 |
[
"Ga",
"Ir",
"Rh",
"Tb"
] | 4 | ABCD | GaIrRhTb | Tb1 Ga1 Ir1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.59416243,
0,
0
],
[
2.29708122,
3.97866138,
0
],
[
2.29708122,
1.32622046,
3.75111792
]
] | agm001361755 | [
[
0,
0,
0
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[
4.594162434999999,
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[
6.8912436525,
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2.81333844
],
[
2.2970812174999997,
1.32622046,
0.93777948
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Rh",
"Ir",
"Tb",
"Ga"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
4.877252,
0,
0
],
[
0,
4.877252,
0
],
[
0,
0,
4.877252
]
] | -26.547537 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 0.986433 | pbe | true | 3d04a550858edf8f6b2bd0b190e9a57d_216_Tb1Ga1Ir1Rh1 |
[
"Ga",
"Li",
"Mg",
"Ni"
] | 5 | A2BCD | Ga2LiMgNi | Li1 Mg1 Ga2 Ni1 | 4 | [
1,
1,
1
] | 3 | [
[
4.44900951,
0,
0
],
[
0,
4.19438129,
0
],
[
0,
0,
4.44900951
]
] | agm001447707 | [
[
0,
2.097190645,
0
],
[
2.224504755,
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2.224504755
],
[
0,
0,
2.224504755
],
[
2.224504755,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ni",
"Mg",
"Ga",
"Ga",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-2.7361765,
0,
0
],
[
0,
-1.9568639,
0
],
[
0,
0,
-2.7361765
]
] | -13.926662 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.333767 | pbe | true | 2e0f1506eb7cfbf6e1a77006f6393385_123_Li1Mg1Ga2Ni1 |
[
"Ga",
"Li",
"Nd",
"Y"
] | 7 | A2B2C2D | Ga2Li2NdY2 | Li2 Nd1 Y2 Ga2 | 4 | [
1,
1,
1
] | 3 | [
[
4.65346297,
0,
0
],
[
2.32673149,
4.03001715,
0
],
[
2.32673149,
1.34333905,
8.90569363
]
] | agm004547620 | [
[
4.653462974026126,
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],
[
4.653462975973873,
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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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