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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"I",
"K",
"N",
"Si"
] | 5 | A2BCD | IKN2Si | K1 Si1 I1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.99707104,
0,
0
],
[
0,
3.99707104,
0
],
[
0,
0,
5.77441747
]
] | agm001724332 | [
[
0,
0,
2.887208735
],
[
1.99853552,
1.99853552,
2.887208735
],
[
0,
0,
0
],
[
0,
1.99853552,
0
],
[
1.99853552,
0,
0
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "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"]}] | [
"I",
"K",
"Si",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.07395313,
0,
0
],
[
0,
-0.07395313,
0
],
[
0,
0,
0.5588435
]
] | -20.824468 | [
0.068,
0,
-0.049,
0.477,
0.477
] | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.363408 | 2.343974 | pbe | true | e8298560f5fb58da57aa221e7a86274d_123_K1Si1I1N2 |
[
"I",
"K",
"Mn",
"Rb"
] | 20 | A6B2CD | I6KMnRb2 | K2 Rb4 Mn2 I12 | 4 | [
1,
1,
1
] | 3 | [
[
8.25571444,
0.00004694,
-0.00853559
],
[
-0.00003121,
9.17389698,
-0.00023561
],
[
0.05543311,
-0.00033989,
11.99384609
]
] | agm004961920 | [
[
4.12785722,
0.00002347,
-0.004267795
],
[
0.027700950000000002,
4.5867785450000005,
5.99680524
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[
0.3044357806626614,
8.352007981894406,
2.8719928243403623
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[
4.460070881727073,
5.408471976945255,
8.864822565039141
],
[
8.006680559337338,
0.821596048105593,
9.113082065659636
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[
3.8510454582729268,
3.7651320530547454,
3.120252324960858
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[
4.155573775,
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[
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[
2.269581593804657,
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0.5281614405480259
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[
6.425128581349783,
7.769291334641867,
6.520678095810358
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[
6.041534746195342,
3.1821535087544808,
11.456913449451974
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[
1.8859877586502178,
1.4043126953581333,
5.464396794189642
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[
2.7246975500943504,
6.548671275389872,
5.344333194138536
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[
6.880329835196659,
7.211770397627099,
11.336972306918685
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[
5.58641878990565,
2.6249327546101275,
6.640741695861464
],
[
1.4307865048033408,
1.9618336323729013,
0.6481025830813135
],
[
7.463144373423936,
4.789006796902431,
2.574335256772727
],
[
3.3631829529347237,
8.971638499849565,
8.575445696859612
],
[
0.8479719665760633,
4.384597233097568,
9.410739633227273
],
[
4.947933387065277,
0.2019655301504351,
3.4096291931403884
]
] | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"K",
"K",
"Rb",
"Rb",
"Rb",
"Rb",
"Mn",
"Mn",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
] | [
[
0.24130368,
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],
[
-0.00112615,
0.39116618,
0.00277139
],
[
-0.00775874,
0.00277128,
0.28555465
]
] | -62.857438 | [
0.001,
0.001,
0.002,
0.002,
0.002,
0.002,
3.794,
3.794,
-0.041,
-0.041,
-0.041,
-0.041,
0.043,
0.043,
0.043,
0.043,
-0.034,
-0.034,
-0.034,
-0.034
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0.00057223,
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[
0.00061717,
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[
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[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00051676,
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],
[
-0.00039143,
0.00325762,
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],
[
0.00051676,
0.00335532,
0.00388301
],
[
0.00039143,
-0.00325762,
0.00399326
],
[
0.00188848,
0.00046262,
0.00179583
],
[
0.00193435,
-0.00053009,
0.00180892
],
[
-0.00188848,
-0.00046262,
-0.00179583
],
[
-0.00193435,
0.00053009,
-0.00180892
],
[
0.00040504,
-0.00150922,
0.00038836
],
[
0.00020727,
0.00161868,
0.00037073
],
[
-0.00040504,
0.00150922,
-0.00038836
],
[
-0.00020727,
-0.00161868,
-0.00037073
]
] | 7.991869 | 3.614538 | pbe | true | e17bd2c5ea67163621dbcbfe8364b3b5_14_K2Rb4Mn2I12 |
[
"I",
"K",
"Na",
"S"
] | 7 | A2B2C2D | I2K2Na2S | K2 Na2 S1 I2 | 4 | [
1,
1,
1
] | 3 | [
[
5.28632737,
0,
0
],
[
0,
5.28632737,
0
],
[
-2.64316369,
-2.64316368,
9.35395784
]
] | agm004542449 | [
[
2.4794314631035216e-8,
2.8068959256557086e-8,
3.063088659398788
],
[
2.6431636552056856,
2.6431636619310415,
6.290869180601212
],
[
0,
2.643163685,
0
],
[
2.643163685,
0,
0
],
[
0,
0,
0
],
[
-0.000002620282141211937,
0.0000026731454156289562,
6.641484517713716
],
[
2.6431663002821413,
2.6431610168545854,
2.712473322286284
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"K",
"K",
"Na",
"Na",
"S",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
[
0.45885232,
0,
0
],
[
0,
0.45885232,
0
],
[
0,
0,
0.5956585
]
] | -20.773336 | [
0.001,
0.001,
0,
0,
0.046,
0.002,
0.002
] | [
[
0,
0,
0.00098553
],
[
0,
0,
-0.00098553
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00469264
],
[
0,
0,
0.00469264
]
] | 0.097451 | 0 | pbe | true | 2e0641a441ded9aba472e6130633cf40_139_K2Na2S1I2 |
[
"I",
"La",
"N",
"Se"
] | 5 | A2BCD | ILa2NSe | La2 Se1 I1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.87325463,
0,
0
],
[
0,
5.87325463,
0
],
[
0,
0,
4.23025601
]
] | agm001428834 | [
[
0,
0,
0
],
[
0,
0,
2.115128005
],
[
2.936627315,
2.936627315,
2.115128005
],
[
0,
2.936627315,
0
],
[
2.936627315,
0,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"I",
"N",
"Se",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.16706616,
0,
0
],
[
0,
0.16706616,
0
],
[
0,
0,
0.08609871
]
] | -23.261061 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000027 | 4.626852 | pbe | true | 1e8b35a27a7c777571da99db60e1bb5e_123_La2Se1I1N1 |
[
"I",
"Mn",
"Sb",
"Sn"
] | 5 | A2BCD | I2MnSbSn | Mn1 Sn1 Sb1 I2 | 4 | [
1,
1,
1
] | 3 | [
[
5.42120918,
0,
0
],
[
0,
5.42120918,
0
],
[
0,
0,
5.52434961
]
] | agm001711780 | [
[
0,
2.71060459,
0
],
[
2.71060459,
0,
0
],
[
0,
0,
2.762174805
],
[
0,
0,
0
],
[
2.71060459,
2.71060459,
2.762174805
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Sb",
"Mn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.1946001,
0,
0
],
[
0,
1.1946001,
0
],
[
0,
0,
1.3083719
]
] | -19.138977 | [
0.029,
0.029,
-0.117,
3.875,
0.112
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.289764 | 3.485379 | pbe | true | 2d70b0580ab0248e9abda0228055d7da_123_Mn1Sn1Sb1I2 |
[
"I",
"Na",
"P",
"Rb"
] | 10 | A6B2CD | I6NaPRb2 | Rb2 Na1 P1 I6 | 4 | [
1,
1,
1
] | 3 | [
[
8.55626831,
0.00038625,
0.00013243
],
[
4.27843996,
7.409855,
0.0001866
],
[
4.27789281,
2.47020372,
6.56927078
]
] | agm004961795 | [
[
8.556216033130436,
4.940180031068887,
1.993160535482686
],
[
4.277771132708368,
2.46955948317754,
5.24510734304002
],
[
12.83459657233731,
7.410428627039533,
3.624640502320287
],
[
4.2783064001487965,
2.4702187832275357,
0.3395737656615948
],
[
6.498807844626152,
1.8399513411825648,
1.9547848926466438
],
[
2.6218504350498626,
0.862464176165603,
1.9544816502994729
],
[
3.713949723136875,
4.70910868060508,
1.9535176662151275
],
[
10.212932104849965,
6.547741895351611,
5.293478524710988
],
[
9.120239424448297,
2.7020774940870673,
5.294687019835109
],
[
6.335369082019532,
5.570184399840375,
5.293949579260779
]
] | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Rb",
"Rb",
"Na",
"P",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.6,
0.1,
0.1,
0.2
] | [
[
0.15838157,
-0.0097335,
-0.00059839
],
[
-0.00973347,
0.17547585,
0.01310371
],
[
-0.00059842,
0.01310372,
0.23938195
]
] | -26.089351 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0002045,
-0.00002051,
0.00336177
],
[
0.00004074,
0.00027399,
-0.00093496
],
[
0.00011429,
-0.0000551,
-0.00136129
],
[
-0.00017701,
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],
[
-0.0005153,
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-0.00118713
],
[
-0.00017606,
0.00105506,
-0.00069168
],
[
0.00059538,
0.00030863,
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],
[
-0.00051837,
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0.00137865
],
[
-0.00027551,
-0.0012248,
-0.00019506
],
[
0.00070733,
0.00099757,
0.00047479
]
] | 0.000005 | 0 | pbe | true | 59e5058a9e34193d0e3902f51ed95788_146_Rb2Na1P1I6 |
[
"I",
"Sb",
"Si",
"Zr"
] | 5 | A2BCD | ISb2SiZr | Zr1 Si1 Sb2 I1 | 4 | [
1,
1,
1
] | 3 | [
[
5.18146723,
0,
0
],
[
0,
5.18146723,
0
],
[
0,
0,
5.28282169
]
] | agm001782039 | [
[
0,
0,
2.641410845
],
[
0,
2.590733615,
0
],
[
2.590733615,
0,
0
],
[
0,
0,
0
],
[
2.590733615,
2.590733615,
2.641410845
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"I",
"Sb",
"Sb",
"Si",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.68976575,
0,
0
],
[
0,
0.68976575,
0
],
[
0,
0,
0.9124772
]
] | -20.447099 | [
-0.032,
-0.038,
-0.038,
0.004,
0.485
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.551289 | 4.024775 | pbe | true | 1f5a30103fe9ec19fb6e72ccab26eb37_123_Zr1Si1Sb2I1 |
[
"In",
"K",
"O",
"Pm"
] | 8 | A4B2CD | InK2O4Pm | K2 Pm1 In1 O4 | 4 | [
1,
1,
1
] | 3 | [
[
3.50334204,
0,
0
],
[
0,
5.99231395,
0.07225543
],
[
0,
-2.12037916,
6.25601837
]
] | agm004785881 | [
[
1.75167102,
-1.06018958,
3.128009185
],
[
0,
1.9359673949999998,
3.1641369
],
[
1.75167102,
2.996156975,
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],
[
0,
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0
],
[
1.75167102,
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1.2001315995021204
],
[
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[
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1,
1
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[
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[
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1,
1,
1
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[
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1,
1
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[
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1,
1
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] | 4.963896 | 0.860712 | pbe | true | ea33a61b400abe51afebbda857c217e1_12_Zr2Mn1In2Se6 |
[
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1,
1,
1
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] | 1.003688 | 4.797853 | pbe | true | f20abf47603a1dc80c8803a38b432af3_10_Pm1In2Os1O8 |
[
"In",
"O",
"Pu",
"Rb"
] | 18 | A12B3C2D | InO12Pu3Rb2 | Rb2 Pu3 In1 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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] | 5.000001 | 8.477016 | pbe | true | 9a47e12a3c2b7edc23e3e907fa561f36_166_Rb2Pu3In1O12 |
[
"In",
"Pd",
"Pt",
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] | 5 | A2BCD | InPdPtZr2 | Zr2 In1 Pd1 Pt1 | 4 | [
1,
1,
1
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] | 0 | 5.388567 | pbe | true | 23eda1404433e7c44969adba615d0ac5_123_Zr2In1Pd1Pt1 |
[
"In",
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1,
1,
1
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] | 0 | 1.421054 | pbe | true | 5e85abd7e252daa1e8b44ea2832f2902_12_Sm2Tl3In1Te6 |
[
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1,
1,
1
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] | 2023-11-16 06:57:59 | [
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] | 0 | 2.567668 | pbe | true | ccdca7f6be6942f6c9827ba1466c1e2a_11_Tl2In2Sn2Te6 |
[
"Ir",
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"Np",
"O"
] | 18 | A12B3C2D | IrK2Np3O12 | K2 Np3 Ir1 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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"O",
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"O",
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] | 2023-11-16 06:57:59 | [
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] | 1.989908 | 14.668539 | pbe | true | e7387ee5c9f0ef5c04e94c87ebbcc333_166_K2Np3Ir1O12 |
[
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"Ni",
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] | 4 | ABCD | IrMgNiW | Mg1 Ni1 Ir1 W1 | 4 | [
1,
1,
1
] | 3 | [
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] | agm001917239 | [
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1.776813125
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"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"]}] | [
"Ni",
"Mg",
"Ir",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.8103616,
0,
0
],
[
0,
-2.8103616,
0
],
[
0,
0,
-2.8103616
]
] | -29.489994 | [
0.353,
0.001,
0.067,
0.25
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.705835 | 4.229084 | pbe | true | 0a027c22dd193b822e1b5d1d205c1b26_216_Mg1Ni1Ir1W1 |
[
"Ir",
"Mo",
"Pt",
"V"
] | 4 | ABCD | IrMoPtV | V1 Mo1 Ir1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
3.88536212,
0,
0
],
[
0,
3.8540632,
0
],
[
0,
0,
3.91621993
]
] | agm005188338 | [
[
0,
1.9270316,
1.958109965
],
[
1.94268106,
0,
1.958109965
],
[
1.94268106,
1.9270316,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
"Mo",
"Ir",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.1223598,
0,
0
],
[
0,
6.378996,
0
],
[
0,
0,
6.5302896
]
] | -36.568984 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 | 1.86322 | pbe | true | 9611a8e46dc8d29edab70997cefb6f72_47_V1Mo1Ir1Pt1 |
[
"Ir",
"N",
"Pt",
"Se"
] | 5 | A2BCD | IrNPtSe2 | Ir1 Pt1 Se2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.1060955,
0,
0
],
[
0,
5.1060955,
0
],
[
0,
0,
3.59276
]
] | agm001795535 | [
[
2.55304775,
2.55304775,
1.79638
],
[
0,
2.55304775,
0
],
[
2.55304775,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1.79638
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ir",
"Se",
"Se",
"Pt",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.34191447,
0,
0
],
[
0,
0.34191447,
0
],
[
0,
0,
0.32988024
]
] | -24.571098 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000046 | 5.436031 | pbe | true | bc93fabceb2e8133f9075e3ddf2842bf_123_Ir1Pt1Se2N1 |
[
"Ir",
"Nd",
"P",
"Se"
] | 12 | A6B3C2D | IrNd6P2Se3 | Nd6 P2 Ir1 Se3 | 4 | [
1,
1,
1
] | 3 | [
[
4.17282037,
0,
0
],
[
0,
8.53150681,
0.26147067
],
[
-2.08641019,
-2.50321078,
8.87097749
]
] | agm004605288 | [
[
1.7473028803679243e-8,
6.039668345055373,
6.2535591605207115
],
[
2.0864080760155006,
4.03768000135347,
3.1842371284668562
],
[
2.086410162526971,
-0.01137231505537454,
2.878888999479289
],
[
0.0000020863728804010764,
2.0131456874285814,
0.1284562295503145
],
[
2.0864080936271203,
4.015150342571419,
9.003991930449684
],
[
0.000002103984499049277,
1.9906160286465298,
5.948211031533143
],
[
2.0864101816698137,
3.997632479466324,
6.082016337520148
],
[
-1.6698136999027746e-9,
2.030663550533677,
3.050431822479851
],
[
2.086410185,
0,
0
],
[
2.086410185,
4.265753405,
0.130735335
],
[
2.0864101816904976,
-0.22733016953071639,
5.915517213478957
],
[
-1.690497189213408e-9,
6.255626199530716,
3.2169309465210425
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"P",
"P",
"Ir",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.5,
0.16666666666666666,
0.25
] | [
[
0.36595088,
0,
0
],
[
0,
0.36680114,
-0.00419816
],
[
0,
-0.00419815,
0.31299147
]
] | -77.550804 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.0011999,
-0.00012928
],
[
0,
0.0016883,
0.00097055
],
[
0,
0.0011999,
0.00012928
],
[
0,
0.00148493,
0.0007275
],
[
0,
-0.00148493,
-0.0007275
],
[
0,
-0.0016883,
-0.00097055
],
[
0,
-0.00239753,
-0.0002958
],
[
0,
0.00239753,
0.0002958
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.0015107,
-0.00109425
],
[
0,
0.0015107,
0.00109425
]
] | 0 | 6.815533 | pbe | true | 4ee520bc791d8e6f90c653d1bfb48e31_12_Nd6P2Ir1Se3 |
[
"Ir",
"O",
"P",
"Re"
] | 5 | A2BCD | IrO2PRe | Re1 P1 Ir1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
3.68708567,
0,
0
],
[
0,
3.68708567,
0
],
[
0,
0,
5.4175055
]
] | agm001754750 | [
[
0,
0,
0
],
[
1.843542835,
1.843542835,
2.70875275
],
[
0,
1.843542835,
0
],
[
1.843542835,
0,
0
],
[
0,
0,
2.70875275
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Re",
"Ir",
"O",
"O",
"P"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.26512706,
0,
0
],
[
0,
0.26512706,
0
],
[
0,
0,
0.77931315
]
] | -37.780193 | [
0.002,
0.839,
0.026,
0.026,
0.007
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.014031 | 4.571371 | pbe | true | 1526ceee701713e95b6fc1d83afdc42f_123_Re1P1Ir1O2 |
[
"Ir",
"Ni",
"Pr",
"Tm"
] | 4 | ABCD | IrNiPrTm | Pr1 Tm1 Ni1 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
4.89669665,
0,
0
],
[
2.44834833,
4.24066369,
0
],
[
2.44834833,
1.41355456,
3.99813607
]
] | agm001357383 | [
[
4.8966966549999995,
2.827109125,
1.999068035
],
[
2.4483483274999998,
1.4135545625,
0.9995340175
],
[
7.345044982499999,
4.2406636875,
2.9986020525
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Pr",
"Ni",
"Ir",
"Tm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.2139726,
0,
0
],
[
0,
-2.2139726,
0
],
[
0,
0,
-2.2139726
]
] | -25.967709 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000045 | 2.87661 | pbe | true | d3829cb8f3bee2bac11fce686bf7575b_216_Pr1Tm1Ni1Ir1 |
[
"Ir",
"O",
"Pd",
"Pt"
] | 5 | A2BCD | IrOPdPt2 | Ir1 Pd1 Pt2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
5.02064148,
0,
0
],
[
0,
3.57995227,
0
],
[
0,
0,
5.02064148
]
] | agm001564852 | [
[
0,
1.789976135,
0
],
[
0,
0,
0
],
[
2.51032074,
1.789976135,
2.51032074
],
[
0,
0,
2.51032074
],
[
2.51032074,
0,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"O",
"Ir",
"Pd",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.17965336,
0,
0
],
[
0,
0.24190003,
0
],
[
0,
0,
0.17965336
]
] | -28.02546 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 7.322412 | pbe | true | 00436ee54bd938413a8ed0b00d503413_123_Ir1Pd1Pt2O1 |
[
"Ir",
"Rh",
"Sm",
"Zn"
] | 4 | ABCD | IrRhSmZn | Sm1 Zn1 Ir1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.63942628,
0,
0
],
[
2.31971314,
4.01786102,
0
],
[
2.31971314,
1.33928701,
3.7880757
]
] | agm001367759 | [
[
0,
0,
0
],
[
2.31971314,
1.3392870074999998,
0.947018925
],
[
6.9591394200000005,
4.0178610225,
2.8410567749999998
],
[
4.63942628,
2.6785740149999997,
1.89403785
]
] | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Ir",
"Rh",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.2330847,
0,
0
],
[
0,
5.2330847,
0
],
[
0,
0,
5.2330847
]
] | -23.807271 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.454823 | pbe | true | 62a9fc8fe967ca5cd6a6932d80984934_216_Sm1Zn1Ir1Rh1 |
[
"K",
"Mg",
"Ni",
"Pt"
] | 5 | A2BCD | KMg2NiPt | K1 Mg2 Ni1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.89727161,
0,
0
],
[
0,
4.83192659,
0
],
[
0,
0,
4.89727161
]
] | agm001591434 | [
[
0,
0,
0
],
[
2.448635805,
2.415963295,
2.448635805
],
[
0,
0,
2.448635805
],
[
2.448635805,
0,
0
],
[
0,
2.415963295,
0
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Ni",
"K",
"Mg",
"Mg",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
-1.3706986,
0,
0
],
[
0,
1.7454076,
0
],
[
0,
0,
-1.3706986
]
] | -15.532094 | [
0.011,
0,
-0.001,
0,
0.006
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.007897 | 3.002536 | pbe | true | 2205f8a935fb96e6879a7d5073c9a0b2_123_K1Mg2Ni1Pt1 |
[
"Er",
"Nd",
"Tb"
] | 19 | A12B6C | Er6NdTb12 | Tb12 Nd1 Er6 | 3 | [
1,
1,
1
] | 3 | [
[
8.44428497,
0.7091087,
0.84949505
],
[
-0.57926961,
8.45418421,
0.84949503
],
[
-0.57926963,
-0.67488961,
8.46991124
]
] | agm003686858 | [
[
5.984806255916536,
4.836075352630567,
4.797814322784976
],
[
2.9045230455106643,
6.500275761790936,
5.615577791960209
],
[
3.8728603541584863,
3.532492350926745,
7.399121805470315
],
[
1.300939474083464,
3.6523279473694323,
5.3710869972150235
],
[
4.381222684489336,
1.9881275382090629,
4.553323528039792
],
[
3.4128853758415136,
4.955910949073254,
2.7697795145296853
],
[
-0.2294744438020178,
1.5009682790737104,
3.2169844873128524
],
[
5.767337431961301,
5.323327545670692,
9.59332751852615
],
[
4.387449604151268,
8.27603157501833,
8.117235825858428
],
[
7.515220173802018,
6.98743502092629,
6.951916832687148
],
[
1.518408298038699,
3.165075754329308,
0.57557380147385
],
[
2.8982961258487316,
0.21237172498166962,
2.0516654941415733
],
[
0,
0,
0
],
[
5.5654276999986845,
7.968248921292145,
4.012811315870513
],
[
5.634315340617315,
2.60460476847733,
1.6118385342058779
],
[
0.2533361214837877,
5.7390573702025955,
2.850708712783747
],
[
1.720318030001316,
0.520154378707854,
6.156090004129488
],
[
1.6514303893826856,
5.88379853152267,
8.557062785794121
],
[
7.032409608516212,
2.7493459297974043,
7.318192607216253
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] | 2023-11-16 06:57:59 | [
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] | -0.001393 | 33.13342 | pbe | true | b734f8511ed900bbd684ce3e2053d414_148_Tb12Nd1Er6 |
[
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1,
1,
1
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"Na",
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] | 1.000355 | 4.065639 | pbe | true | b3cfc2ad9c00c2af5581ce9cf26e3fba_119_K1Na2U1S4 |
[
"K",
"Ni",
"P",
"S"
] | 5 | A2BCD | KNiP2S | K1 Ni1 P2 S1 | 4 | [
1,
1,
1
] | 3 | [
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[
0,
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"Ni",
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"P"
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] | 1.867318 | 10.68414 | pbe | true | 0ebca9f2c687dcb2a633a49f3dba25c6_123_K1Ni1P2S1 |
[
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"Sn",
"V"
] | 5 | A2BCD | KNiSn2V | K1 V1 Ni1 Sn2 | 4 | [
1,
1,
1
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0,
0
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[
0,
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"Ni",
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[
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] | 0.606601 | 4.73843 | pbe | true | ac9411f7395a6813e5835127689fb41d_123_K1V1Ni1Sn2 |
[
"K",
"Np",
"Tb",
"Te"
] | 8 | A4B2CD | K2NpTbTe4 | K2 Tb1 Np1 Te4 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
"K",
"K",
"Tb",
"Np",
"Te",
"Te",
"Te",
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] | 2023-11-16 06:57:59 | [
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[
0,
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] | 4.000006 | 7.150407 | pbe | true | 26ba07207580759c23446d1c54c516f7_10_K2Tb1Np1Te4 |
[
"K",
"Np",
"Se",
"Tm"
] | 11 | A6B2C2D | K2NpSe6Tm2 | K2 Tm2 Np1 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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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": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"K",
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"Tm",
"Tm",
"Np",
"Se",
"Se",
"Se",
"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
0.18181818181818182,
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[
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] | -62.242398 | [
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[
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]
] | -3.000001 | 4.227227 | pbe | true | 3500f3af1e3ae133a4333b8afbffdb08_12_K2Tm2Np1Se6 |
[
"K",
"O",
"Pm",
"Pt"
] | 8 | A4B2CD | K2O4PmPt | K2 Pm1 Pt1 O4 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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[
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"K",
"K",
"Pm",
"Pt",
"O",
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"O",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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] | 1.072595 | 6.103723 | pbe | true | 6c7fb0a2e081b35f2255fcd3e0feccfa_82_K2Pm1Pt1O4 |
[
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"V"
] | 18 | A12B3C2D | K2O12Re3V | K2 V1 Re3 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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1,
1,
1
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[
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1,
1
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] | 1.01307 | 21.224512 | pbe | true | 2f53c3282c6e6e2796dac65a8abea2b9_74_K2Th2U2O12 |
[
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1,
1,
1
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] | 0 | 4.462865 | pbe | true | 52fe76b28416447b953278472d5a836c_123_K1Sr2Ru1Pb1 |
[
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1,
1,
1
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] | 16.000002 | 30.680782 | pbe | true | 3a1d5a5298a837c25c98e88ab5dfaec5_166_K4Pu3Th1S8 |
[
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1,
1,
1
] | 3 | [
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"Ni",
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[
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] | -0.000019 | 4.257856 | pbe | true | c99e4ae782136820b80d2697a09f56fc_123_Na1Li1La2Ni1 |
[
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"Rh",
"Sn"
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1,
1,
1
] | 3 | [
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[
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[
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[
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[
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[
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[
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[
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[
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[
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0,
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] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"La",
"La",
"La",
"La",
"Mg",
"Mg",
"Mg",
"Mg",
"Sn",
"Sn",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.2,
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0.5,
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0
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[
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[
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] | -117.700808 | [
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[
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[
0,
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[
0,
0,
0
]
] | 0.000006 | 11.464361 | pbe | true | 98c5b104dbfacd87b7f53316e224663e_127_La4Mg4Sn2Rh10 |
[
"La",
"Mo",
"Ru",
"Zn"
] | 5 | A2BCD | LaMoRuZn2 | La1 Zn2 Mo1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.92046365,
0,
0
],
[
0,
5.06395872,
0
],
[
0,
0,
4.92046365
]
] | agm001511351 | [
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[
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2.460231825
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[
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0
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[
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] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ru",
"Mo",
"Zn",
"Zn",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
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[
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0
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[
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[
0,
0,
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] | -21.669481 | [
2.15,
0.278,
0.011,
0.008,
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[
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 2.562528 | 5.455323 | pbe | true | 22bd9be90794f51718568730daa06c0a_123_La1Zn2Mo1Ru1 |
[
"La",
"N",
"O",
"Sc"
] | 12 | A4B3C3D2 | La3N3O4Sc2 | La3 Sc2 N3 O4 | 4 | [
1,
1,
1
] | 3 | [
[
4.14036771,
0.00064871,
-0.00030308
],
[
-0.00064311,
4.20084519,
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],
[
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10.29519062
]
] | agm002163693 | [
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Sc",
"Sc",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
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0.3333333333333333,
0.16666666666666666
] | [
[
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[
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[
-0.00045073,
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] | -101.151368 | [
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0,
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0,
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[
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[
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[
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[
0.0014675,
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],
[
0.00002856,
-0.00065542,
0.00213025
]
] | 0 | 0 | pbe | true | 41a87c10cf9a577432f98a1fc9b4644f_1_La3Sc2N3O4 |
[
"La",
"N",
"O",
"Tc"
] | 5 | A2BCD | LaNO2Tc | La1 Tc1 N1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
4.43095986,
0,
0
],
[
0,
3.65095721,
0
],
[
0,
0,
4.43095986
]
] | agm001489461 | [
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[
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0
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[
0,
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[
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0
],
[
2.21547993,
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"N",
"Tc",
"O",
"O",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
4.3391957,
0,
0
],
[
0,
5.3471217,
0
],
[
0,
0,
4.3391957
]
] | -34.690781 | [
-0.071,
0.924,
0.19,
0.11,
-0.02
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | 1.231445 | 2.936348 | pbe | true | a5db63f61c8e35513af3494e463d5457_123_La1Tc1N1O2 |
[
"La",
"Nd",
"Pb",
"Pm"
] | 4 | ABCD | LaNdPbPm | La1 Pm1 Nd1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.66131579,
0,
0
],
[
2.8306579,
4.90284329,
0
],
[
2.8306579,
1.6342811,
4.62244499
]
] | agm001407406 | [
[
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3.4668337425
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[
5.661315795,
3.268562195,
2.311222495
],
[
2.8306578975,
1.6342810975,
1.1556112475
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[
0,
0,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Pb",
"La",
"Nd",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.0859616,
0,
0
],
[
0,
2.0859616,
0
],
[
0,
0,
2.0859616
]
] | -18.811045 | [
0,
0.001,
0.003,
0.002
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.012354 | 7.612095 | pbe | true | 6b228ebfda2a0071d25e92951afcb1fc_216_La1Pm1Nd1Pb1 |
[
"La",
"Ni",
"Ru",
"Tb"
] | 4 | ABCD | LaNiRuTb | Tb1 La1 Ni1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.92733735,
0,
0
],
[
2.46366867,
4.26719931,
0
],
[
2.46366867,
1.42239977,
4.0231541
]
] | agm001310154 | [
[
7.3910060175000005,
4.26719931,
3.0173655750000004
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[
2.4636686725000003,
1.42239977,
1.005788525
],
[
4.927337345000001,
2.84479954,
2.01157705
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Ni",
"Ru",
"Tb",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
],
[
0,
-2.2859516,
0
],
[
0,
0,
-2.2859516
]
] | -25.624947 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000413 | 4.106444 | pbe | true | a2e69274e5961f2034526f288fc4652b_216_Tb1La1Ni1Ru1 |
[
"La",
"O",
"P",
"V"
] | 5 | A2BCD | LaO2PV | La1 V1 P1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
4.01254688,
0,
0
],
[
0,
4.01254688,
0
],
[
0,
0,
4.81978425
]
] | agm001755573 | [
[
0,
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2.409892125
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[
0,
0,
0
],
[
0,
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0
],
[
2.00627344,
0,
0
],
[
2.00627344,
2.00627344,
2.409892125
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"V",
"O",
"O",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.47697297,
0,
0
],
[
0,
0.47697297,
0
],
[
0,
0,
0.80273765
]
] | -35.695116 | [
-0.104,
1.301,
-0.078,
-0.078,
0.002
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.0548 | 2.705445 | pbe | true | 86406ec7da9489ed6af9f6a369391816_123_La1V1P1O2 |
[
"La",
"P",
"Pr",
"Y"
] | 8 | A4B2CD | LaP4PrY2 | La1 Pr1 Y2 P4 | 4 | [
1,
1,
1
] | 3 | [
[
4.13056113,
-0.00000207,
-0.00000131
],
[
0.00004338,
7.14167057,
-0.13859
],
[
0.00003878,
2.51460695,
6.69456216
]
] | agm004818569 | [
[
2.0653369044845498,
6.08545065520445,
6.62526294983523
],
[
0.000043145194794999996,
4.82810722570682,
3.278017037069065
],
[
0.0000387800046,
2.51461157706362,
6.69455532684784
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[
2.0652999550046003,
1.2573070670636202,
3.3472735918478405
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[
0.0000743498599336,
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[
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[
2.0653314461966183,
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1.5480824052664122
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[
2.0653077132468516,
3.5955981708887057,
5.0078816115827385
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"La",
"Pr",
"Y",
"Y",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.125,
0.25
] | [
[
0.4581764,
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0.00000126
],
[
0.0000031,
0.5786693,
-0.06301428
],
[
0.00000126,
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0.5149279
]
] | -56.890509 | [
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0,
0,
0,
0,
0,
0,
0
] | [
[
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0
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
3e-8,
0.00438894,
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],
[
-3e-8,
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],
[
-1e-8,
-0.00153141,
-0.00029544
],
[
1e-8,
0.00153141,
0.00029544
]
] | -0 | 0.759845 | pbe | true | b699b6c9ce5a2637c7f34dbe73a9611d_10_La1Pr1Y2P4 |
[
"Li",
"Lu",
"Mn",
"Ni"
] | 4 | ABCD | LiLuMnNi | Li1 Lu1 Mn1 Ni1 | 4 | [
1,
1,
1
] | 3 | [
[
4.49546884,
0,
0
],
[
2.24773442,
3.89319022,
0
],
[
2.24773442,
1.29773007,
3.67053494
]
] | agm001356937 | [
[
2.24773442,
1.2977300725,
0.917633735
],
[
0,
0,
0
],
[
4.49546884,
2.595460145,
1.83526747
],
[
6.7432032600000005,
3.8931902175,
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] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"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": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Ni",
"Lu",
"Mn",
"Li"
] | 2023-11-16 06:57:59 | [
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] | -3.981401 | 2.333007 | pbe | true | 45d14780a3fb3093506a01b139c752f9_216_Li1Lu1Mn1Ni1 |
[
"Li",
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"Np",
"O"
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1,
1,
1
] | 3 | [
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] | 2 | 6.980777 | pbe | true | 89ec2b926eeef385788c0ed96f983719_12_Li3Mg2Np1O6 |
[
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] | 11 | A6B2C2D | Li2Mg2O6Sb | Li2 Mg2 Sb1 O6 | 4 | [
1,
1,
1
] | 3 | [
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] | 1.062025 | 5.386693 | pbe | true | a8d8f31dd8f9fa3a74368d3202e38252_12_Li2Mg2Sb1O6 |
[
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1,
1,
1
] | 3 | [
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] | 2.000003 | 3.604978 | pbe | true | 0ed400f969d22578780189073efd610f_10_Li2Mg1U1S4 |
[
"Li",
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"N",
"Se"
] | 5 | A2BCD | Li2MnNSe | Li2 Mn1 Se1 N1 | 4 | [
1,
1,
1
] | 3 | [
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0,
0
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0,
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"Mn",
"Li",
"Li",
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] | 3.774552 | 2.092583 | pbe | true | 83bede2713fea9ff5c236b09e46f0c45_123_Li2Mn1Se1N1 |
[
"Li",
"Mn",
"Pr",
"Se"
] | 16 | A4B2CD | LiMn2PrSe4 | Li2 Pr2 Mn4 Se8 | 4 | [
1,
1,
1
] | 3 | [
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0
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[
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
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"Mn",
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"Se",
"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
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] | 19.89845 | 1.294058 | pbe | true | b3312d302e7bf6d4bfa5673701bca1d4_63_Li2Pr2Mn4Se8 |
[
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"S",
"Sn"
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1,
1,
1
] | 3 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Li",
"Li",
"Mn",
"Sn",
"S",
"S",
"S",
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] | 2023-11-16 06:57:59 | [
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[
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] | 4.542766 | 2.440396 | pbe | true | acb780ad5b150f4d67c72cb1a9b05ee2_10_Li2Mn1Sn1S4 |
[
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"Mo",
"Rh",
"Sb"
] | 5 | A2BCD | LiMoRhSb2 | Li1 Sb2 Mo1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
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0,
0
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[
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-0.00020092,
0.00011604,
0
],
[
0.00020092,
-0.00011604,
0
],
[
0.00010395,
-0.0010917,
-0.00106764
],
[
0.0000396,
0.00006857,
-0.00153345
],
[
-0.00010395,
0.0010917,
0.00106764
],
[
-0.00099754,
-0.00045555,
-0.00106764
],
[
-0.0000396,
-0.00006857,
0.00153345
],
[
0.00099754,
0.00045555,
0.00106764
]
] | -0.000002 | 4.996648 | pbe | true | bd45baef976797f9e77b2c91b626a288_12_Li1Sm3Th2Se6 |
[
"Li",
"Sc",
"Th",
"Tm"
] | 4 | ABCD | LiScThTm | Li1 Tm1 Th1 Sc1 | 4 | [
1,
1,
1
] | 3 | [
[
5.32884327,
0,
0
],
[
2.66442163,
4.61491364,
0
],
[
2.66442163,
1.53830455,
4.35098231
]
] | agm001919313 | [
[
2.6644216325,
1.5383045475000001,
1.0877455775
],
[
0,
0,
0
],
[
5.328843265,
3.0766090950000002,
2.175491155
],
[
7.9932648975,
4.6149136425,
3.2632367325000002
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Tm",
"Th",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.9223591,
0,
0
],
[
0,
0.9223591,
0
],
[
0,
0,
0.9223591
]
] | -19.368786 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000261 | 5.12872 | pbe | true | 7723fdbf4f2fc1f400889abbc7908d04_216_Li1Tm1Th1Sc1 |
[
"Lu",
"Mn",
"Os",
"Sc"
] | 4 | ABCD | LuMnOsSc | Lu1 Sc1 Mn1 Os1 | 4 | [
1,
1,
1
] | 3 | [
[
4.70747227,
0,
0
],
[
2.35373614,
4.07679058,
0
],
[
2.35373614,
1.35893019,
3.84363501
]
] | agm001389308 | [
[
7.0612084125,
4.0767905775,
2.8827262575
],
[
2.3537361375000003,
1.3589301925,
0.9609087525
],
[
4.707472275000001,
2.717860385,
1.921817505
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Sc",
"Lu",
"Os",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.488975,
0,
0
],
[
0,
3.488975,
0
],
[
0,
0,
3.488975
]
] | -31.820992 | [
0.12,
0.1,
-0.154,
-3.444
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -3.43647 | 3.241517 | pbe | true | 74b819134eee4f261a8172fc6bf5aa6e_216_Lu1Sc1Mn1Os1 |
[
"Lu",
"Mg",
"Pb",
"Tl"
] | 4 | ABCD | LuMgPbTl | Lu1 Mg1 Tl1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.29904448,
0,
0
],
[
2.64952224,
4.58910714,
0
],
[
2.64952224,
1.52970238,
4.3266517
]
] | agm001392307 | [
[
5.29904448,
3.05940476,
2.16332585
],
[
0,
0,
0
],
[
2.64952224,
1.52970238,
1.081662925
],
[
7.94856672,
4.58910714,
3.2449887750000004
]
] | [{"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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Pb",
"Tl",
"Lu",
"Mg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.8794093,
0,
0
],
[
0,
3.8794093,
0
],
[
0,
0,
3.8794093
]
] | -12.731169 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000891 | 2.875128 | pbe | true | 78e14fea92db7a5a6642d3e5716066eb_216_Lu1Mg1Tl1Pb1 |
[
"Lu",
"Pb",
"Pt",
"Pu"
] | 4 | ABCD | LuPbPtPu | Lu1 Pu1 Pt1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.16420324,
0,
0
],
[
2.58210162,
4.47233119,
0
],
[
2.58210162,
1.49077706,
4.21655429
]
] | agm001304413 | [
[
2.58210162,
1.4907770625,
1.0541385725
],
[
5.16420324,
2.981554125,
2.108277145
],
[
7.7463048599999995,
4.4723311875,
3.1624157175
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Pb",
"Lu",
"Pt",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.0038614,
0,
0
],
[
0,
6.0038614,
0
],
[
0,
0,
6.0038614
]
] | -30.54698 | [
0.072,
-0.011,
0.116,
-5.253
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -5.252858 | 11.043446 | pbe | true | 767075445007ef7954d5a04db552dcca_216_Lu1Pu1Pt1Pb1 |
[
"Mg",
"Mn",
"N",
"Ti"
] | 8 | A4B2CD | Mg2MnN4Ti | Mg2 Ti1 Mn1 N4 | 4 | [
1,
1,
1
] | 3 | [
[
2.99572149,
0,
0
],
[
0,
5.14205082,
0.07672294
],
[
0,
-1.8077905,
4.9698447
]
] | agm004811242 | [
[
1.497860745,
-0.90389525,
2.48492235
],
[
0,
1.6671301599999997,
2.52328382
],
[
0,
0,
0
],
[
1.497860745,
2.57102541,
0.03836147
],
[
1.497860745,
0.8498667997556522,
1.160075422194709
],
[
1.497860745,
2.4843935202443475,
3.8864922178052916
],
[
0,
-0.046231764422525454,
3.8653931371852215
],
[
0,
3.380492084422525,
1.1811745028147784
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Mg",
"Mg",
"Ti",
"Mn",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.125,
0.5,
0.125
] | [
[
0.22736166,
0,
0
],
[
0,
0.24750236,
-0.01226572
],
[
0,
-0.01226566,
0.204204
]
] | -60.962909 | [
-0.004,
0.008,
0.047,
2.717,
0.028,
0.028,
0.022,
0.022
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00017215,
-0.00506136
],
[
0,
-0.00017215,
0.00506136
],
[
0,
-0.00306711,
0.00423205
],
[
0,
0.00306711,
-0.00423205
]
] | 3.007589 | 0.55504 | pbe | true | ecc5160c060c3f99b2531f20064feaa9_10_Mg2Ti1Mn1N4 |
[
"Mg",
"N",
"Pu",
"Ta"
] | 8 | A4B2CD | Mg2N4PuTa | Pu1 Mg2 Ta1 N4 | 4 | [
1,
1,
1
] | 3 | [
[
3.22041608,
0,
0
],
[
0,
5.64936651,
0.1005929
],
[
0,
-1.96818821,
5.15089603
]
] | agm004841935 | [
[
0,
0,
0
],
[
1.61020804,
-0.984094105,
2.575448015
],
[
0,
1.84058915,
2.625744465
],
[
1.61020804,
2.824683255,
0.05029645
],
[
1.61020804,
1.0547101292535328,
1.274339383493696
],
[
1.61020804,
2.6264681707464677,
3.977149546506304
],
[
0,
0.004709802322693923,
3.9456742648068395
],
[
0,
3.676468497677306,
1.3058146651931604
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Pu",
"Mg",
"Mg",
"Ta",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.125,
0.125
] | [
[
0.6133784,
0,
0
],
[
0,
0.727142,
-0.04662204
],
[
0,
-0.04662238,
0.5316398
]
] | -70.868329 | [
4.441,
0.004,
-0.003,
0.243,
-0.086,
-0.086,
-0.034,
-0.034
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00093746,
-0.00363009
],
[
0,
-0.00093746,
0.00363009
],
[
0,
0.00197564,
-0.00026116
],
[
0,
-0.00197564,
0.00026116
]
] | 4.652978 | 6.194545 | pbe | true | 8ef92db97b9ae2441233103dbea94a29_10_Pu1Mg2Ta1N4 |
[
"Mg",
"N",
"O",
"Sm"
] | 10 | A6B2CD | Mg2NOSm6 | Sm6 Mg2 N1 O1 | 4 | [
1,
1,
1
] | 3 | [
[
7.03960596,
0.00151908,
-0.00193245
],
[
0.00147276,
7.0395894,
-0.0020087
],
[
3.51920428,
3.5192736,
4.96716652
]
] | agm004923961 | [
[
3.5198507651657427,
3.51985658993136,
2.460694786915247
],
[
8.784053172661702,
8.78281460997077,
4.96407661086461
],
[
1.7784886909812925,
5.264028456525669,
-0.0019682429110235
],
[
8.781794409328153,
5.2963540759094485,
4.965213638373964
],
[
1.7762272181704373,
1.7775701396447108,
-0.0008323581919484999
],
[
7.040432690330113,
7.040524678783283,
2.50253768905619
],
[
7.039585190810116,
3.5207873906617295,
2.481439831544038
],
[
3.520700419633914,
7.039591739419854,
2.481761686726553
],
[
3.520539006826391,
3.5205546610699954,
-0.0019658046522883
],
[
7.04107857846299,
7.041108620018635,
-0.0039382679020099004
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Mg",
"Mg",
"N",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.1,
0.6
] | [
[
0.23411864,
-0.00047738,
-0.00350964
],
[
-0.00047722,
0.23471446,
-0.00367073
],
[
-0.00350974,
-0.00367058,
0.20309097
]
] | -54.062418 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00019917,
0.0001915,
0.00295726
],
[
-0.00050788,
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-0.00041303
],
[
0.00034939,
-0.00072884,
8.5e-7
],
[
-0.00034939,
0.00072884,
-8.5e-7
],
[
0.00050788,
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0.00041303
],
[
-0.00019917,
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[
-0.00040733,
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],
[
0.00040733,
-0.00028236,
-0.00047897
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 9.071044 | pbe | true | d8e8196b08c9a33b4b65e2dc30986e4f_225_Sm6Mg2N1O1 |
[
"Mg",
"Na",
"O",
"Tc"
] | 20 | A6B2CD | MgNa2O6Tc | Mg1 Na2 O6 Tc1 | 4 | [
1,
1,
1
] | 3 | [
[
5.098908568,
0,
0
],
[
2.408143464,
6.858600714,
0
],
[
2.407847397,
-0.791030683,
6.813014505
]
] | oqmd-7980094 | [
[
3.682939999999999,
6.29184,
0.5049900000000002
],
[
6.23196,
-0.22427000000000008,
6.308020000000001
],
[
3.680960000000001,
2.6480700000000006,
1.48505
],
[
6.23019,
1.16999,
2.8019700000000003
],
[
3.68471,
4.89758,
4.01105
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[
6.2339400000000005,
3.4195,
5.32797
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[
2.10535,
1.3113199999999998,
0.2819
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[
2.6684,
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[
4.65484,
0.12917999999999993,
1.3348800000000005
],
[
5.890929999999999,
3.38392,
2.2215200000000004
],
[
4.69742,
5.89481,
2.2322200000000003
],
[
6.57312,
4.25128,
3.19566
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[
3.3417700000000004,
1.81629,
3.617360000000001
],
[
5.21748,
0.17275999999999983,
4.58079
],
[
4.02397,
2.6836500000000005,
4.5915
],
[
5.260060000000001,
5.938390000000001,
5.478130000000001
],
[
7.246499999999999,
1.53726,
6.11258
],
[
7.809550000000001,
4.75625,
6.5311200000000005
],
[
6.232190000000001,
5.24868,
1.4340500000000005
],
[
3.68271,
0.81889,
5.378970000000001
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Mg",
"Mg",
"Na",
"Na",
"Na",
"Na",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Tc",
"Tc"
] | 2024-11-01 00:00:00 | [
0.1,
0.2,
0.6,
0.1
] | [
[
47.37823545,
0.23437833,
0.33974408
],
[
0.23437833,
45.07304257,
-3.99539181
],
[
0.33974408,
-3.99539181,
44.24172665
]
] | -117.968 | [
0.009,
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0.001,
0.001,
0.001,
0.08,
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0.08,
0.005,
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0.005,
0.005,
-0.019,
0.005,
0.08,
-0.019,
0.08,
0.755,
0.755
] | [
[
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],
[
0.002166,
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[
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[
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] | 0 | 1.544091 | pbe | true | 8f183caafc8122c8f57ed7cc51072d8b_64_Na8Mg8Si24O60 |
[
"Mg",
"Na",
"P",
"Si"
] | 5 | A2BCD | MgNaPSi2 | Na1 Mg1 Si2 P1 | 4 | [
1,
1,
1
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"P",
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] | 0 | 3.148474 | pbe | true | 74b095704d02767a7b0b146a53ad8265_123_Na1Mg1Si2P1 |
[
"Mg",
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1,
1,
1
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"Sm",
"Sm",
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] | -0.000116 | 26.86746 | pbe | true | 06dc8377e120cd967de21b13a55f15b0_15_Pm4Nd2Sm12Mg2 |
[
"Mg",
"Nd",
"Pr",
"Y"
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1,
1,
1
] | 3 | [
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"Pr",
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"Pr",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 10.131335 | pbe | true | 83a8a0742b198a42709721e4306307d4_123_Pr4Nd1Y2Mg1 |
[
"Mg",
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"Sc",
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1,
1,
1
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0
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[
0,
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[
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] | 0.321525 | 6.522505 | pbe | true | 80fc8eb5b6281e443a1239805932cd75_99_Nd1Sm1Mg1Sc1 |
[
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1,
1,
1
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"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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] | 5.947448 | 4.765057 | pbe | true | 14eb1d78bef0e810571000e35a69de11_163_Mg2Sb2Os2O12 |
[
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1,
1,
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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] | null | 2.210829 | pbe | true | b23a75b2c0656374d6c654616ac2cb16_33_Ti8Tl8P8O40 |
[
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[
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[
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1
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] | 8.402576 | 6.081615 | pbe | true | 2b089dabfe184667cb416df77477ae29_63_Rb2Nd4Mn2Se8 |
[
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1,
1
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[
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1
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0.00247892,
0.00126879
],
[
0.00299818,
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0.00126879
],
[
-0.00299818,
0.00133147,
-0.00126879
],
[
-0.00132148,
0.00374908,
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],
[
0.00132148,
-0.00374908,
0.00146371
],
[
-0.00397155,
0.00016952,
0.00146371
],
[
0.00397155,
-0.00016952,
-0.00146371
]
] | 13.999996 | 8.311203 | pbe | true | b9ef1fdd60207f90cd3eaca61828a476_15_Pu2Mn2Pb2O10 |
[
"Mn",
"O",
"Sn",
"Tl"
] | 10 | A6B2CD | Mn2O6SnTl | Mn2 Tl1 Sn1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.53171688,
0.03226438,
-0.10168634
],
[
2.79370665,
4.67123591,
-0.04633829
],
[
2.68530896,
1.56954882,
4.85926945
]
] | agm004949032 | [
[
5.517396106404837,
3.1327161697640062,
2.189833508458652
],
[
2.6928135729332157,
1.5551128021186649,
4.477654825540673
],
[
2.756441928013975,
1.544065149179409,
0.46616117932782436
],
[
8.2668795523953,
4.680233332334333,
2.5680249905758203
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[
4.865459680706229,
1.5258702105673068,
1.1982082456121659
],
[
4.401266005185438,
4.476113769257788,
1.221847999472988
],
[
7.388664927919641,
3.4499194454699054,
1.0861798381264776
],
[
6.34760813953662,
4.540736552251032,
3.4017048852677902
],
[
6.2831532440690845,
1.7413479030217125,
3.455835893495675
],
[
3.7574615761097427,
3.1513289886340505,
3.6147303801928854
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Mn",
"Mn",
"Tl",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
0.7549103,
0.02833552,
-0.1521145
],
[
0.02833558,
0.73481286,
-0.02323475
],
[
-0.15211365,
-0.02323501,
0.9804635
]
] | -64.774617 | [
4.033,
4.58,
0.025,
0.031,
-0.026,
-0.023,
0.037,
-0.023,
-0.027,
0.046
] | [
[
0.00155403,
0.00207384,
0.00015233
],
[
0.00123666,
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],
[
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[
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[
0.00040901,
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[
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[
0.00076026,
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0.00239644
],
[
0.00285626,
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],
[
-0.00194269,
0.00276249,
0.00082771
],
[
0.00097834,
-0.00099191,
-0.00032025
]
] | 8.980349 | 0.496916 | pbe | true | 977189e77f56276046bc95656a4e7c06_1_Mn2Tl1Sn1O6 |
[
"Mn",
"Os",
"Ru",
"Si"
] | 4 | ABCD | MnOsRuSi | Mn1 Si1 Ru1 Os1 | 4 | [
1,
1,
1
] | 3 | [
[
4.19442781,
0,
0
],
[
2.09721391,
3.63248104,
0
],
[
2.09721391,
1.21082701,
3.42473597
]
] | agm001304887 | [
[
6.291641722499999,
3.6324810375,
2.5685519775
],
[
4.194427814999999,
2.421654025,
1.712367985
],
[
0,
0,
0
],
[
2.0972139074999996,
1.2108270125,
0.8561839925
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Ru",
"Si",
"Mn",
"Os"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.219207,
0,
0
],
[
0,
6.219207,
0
],
[
0,
0,
6.219207
]
] | -36.48423 | [
0.07,
0.028,
2.88,
-0.063
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.026435 | 2.22099 | pbe | true | 9a0a393726c92c5d7c2f53569e32677c_216_Mn1Si1Ru1Os1 |
[
"Mn",
"P",
"Rh",
"Ti"
] | 5 | A2BCD | MnP2RhTi | Ti1 Mn1 P2 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.28817511,
0,
0
],
[
0,
4.54249841,
0
],
[
0,
0,
4.28817511
]
] | agm001593003 | [
[
0,
0,
2.144087555
],
[
2.144087555,
0,
0
],
[
0,
0,
0
],
[
0,
2.271249205,
0
],
[
2.144087555,
2.271249205,
2.144087555
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"Mn",
"Rh",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
4.6890907,
0,
0
],
[
0,
3.4602528,
0
],
[
0,
0,
4.6890907
]
] | -33.110587 | [
-0.064,
-0.055,
0.982,
-0.226,
1.006
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.796006 | 6.244895 | pbe | true | 7b6e1fcaf581a4bef5a48eaf21ed1af6_123_Ti1Mn1P2Rh1 |
[
"Mn",
"Pm",
"Tb",
"Zn"
] | 4 | ABCD | MnPmTbZn | Tb1 Pm1 Mn1 Zn1 | 4 | [
1,
1,
1
] | 3 | [
[
5.09634897,
0,
0
],
[
2.54817449,
4.41356768,
0
],
[
2.54817449,
1.47118923,
4.16115151
]
] | agm001370657 | [
[
0,
0,
0
],
[
5.096348975,
2.942378455,
2.080575755
],
[
7.6445234625,
4.4135676825,
3.1208636325
],
[
2.5481744875,
1.4711892275,
1.0402878775
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Mn",
"Tb",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.01361,
0,
0
],
[
0,
2.01361,
0
],
[
0,
0,
2.01361
]
] | -19.904955 | [
-0.021,
3.502,
-0.237,
-0.185
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.084775 | 5.116636 | pbe | true | 5ae243738cd0993dbd49f96cbd958ed5_216_Tb1Pm1Mn1Zn1 |
[
"Mn",
"Pm",
"Pt",
"Sn"
] | 10 | A4B3C2D | MnPm2Pt3Sn4 | Pm2 Mn1 Sn4 Pt3 | 4 | [
1,
1,
1
] | 3 | [
[
4.43524476,
0,
0
],
[
0,
4.43524476,
0
],
[
0,
0,
11.41323342
]
] | agm004516491 | [
[
2.21762238,
0,
2.935399976623031
],
[
0,
2.21762238,
8.477833443376968
],
[
2.21762238,
2.21762238,
5.70661671
],
[
2.21762238,
2.21762238,
0
],
[
0,
0,
0
],
[
2.21762238,
0,
7.24243766623596
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[
0,
2.21762238,
4.170795753764039
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[
0,
0,
5.70661671
],
[
2.21762238,
0,
9.859481132737876
],
[
0,
2.21762238,
1.5537522872621223
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"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"]}] | [
"Pm",
"Pm",
"Mn",
"Sn",
"Sn",
"Sn",
"Sn",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.3,
0.4
] | [
[
4.546406,
0,
0
],
[
0,
4.546406,
0
],
[
0,
0,
4.5784993
]
] | -59.835146 | [
0.009,
0.009,
3.599,
0.007,
0.004,
-0.059,
-0.059,
0.076,
-0.008,
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] | [
[
0,
0,
0.0047782
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
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[
0,
0,
0.0091036
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[
0,
0,
0
],
[
0,
0,
0.00553608
],
[
0,
0,
-0.00553608
]
] | 3.769417 | 5.292961 | pbe | true | f28f8fdc3c86961029a84f6e3591672b_115_Pm2Mn1Sn4Pt3 |
[
"Mn",
"Rb",
"Se",
"Tb"
] | 14 | A4BCD | MnRbSe4Tb | Rb2 Tb2 Mn2 Se8 | 4 | [
1,
1,
1
] | 3 | [
[
6.71054203,
0,
-0.17101108
],
[
0,
6.6579829,
0
],
[
-2.86023619,
0,
9.16686787
]
] | agm005052924 | [
[
2.291556277544352,
4.993487175,
8.492661128800082
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[
1.5587495624556482,
1.664495725,
0.5031956611999185
],
[
3.8497710492521837,
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],
[
0.0005347907478165198,
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[
0.5444980531158667,
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[
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[
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3.392039019332063,
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[
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[
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[
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[
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[
1.5166054108143692,
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[
1.1454404121309867,
4.993487175,
5.187319741689232
],
[
2.704865427869013,
1.664495725,
3.808537048310769
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"Rb",
"Rb",
"Tb",
"Tb",
"Mn",
"Mn",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] | [
[
0.27591842,
0,
0.04691909
],
[
0,
0.20770775,
0
],
[
0.04691909,
0,
0.30445406
]
] | -72.592749 | [
0.002,
0.002,
0.063,
0.063,
2.861,
2.861,
-0.063,
-0.063,
-0.063,
-0.063,
-0.014,
-0.014,
-0.041,
-0.041
] | [
[
0.00118148,
0,
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],
[
-0.00118148,
0,
0.0021187
],
[
0.00195467,
0,
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[
-0.00195467,
0,
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[
0.00268942,
0,
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],
[
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0,
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[
0.00015169,
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[
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[
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[
0.00015169,
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[
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0,
0.00317355
],
[
0.00030614,
0,
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],
[
0.00020728,
0,
0.00036888
],
[
-0.00020728,
0,
-0.00036888
]
] | 5.99963 | 6.745567 | pbe | true | 3147a990c3f08dd9c024f850aac5aaee_11_Rb2Tb2Mn2Se8 |
[
"Mn",
"Sb",
"Te",
"Tl"
] | 5 | A2BCD | MnSbTe2Tl | Mn1 Tl1 Sb1 Te2 | 4 | [
1,
1,
1
] | 3 | [
[
5.80147508,
0,
0
],
[
0,
5.80147508,
0
],
[
0,
0,
5.64145747
]
] | agm001807370 | [
[
0,
0,
2.820728735
],
[
0,
0,
0
],
[
0,
2.90073754,
0
],
[
2.90073754,
0,
0
],
[
2.90073754,
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2.820728735
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"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"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"Sb",
"Tl",
"Te",
"Te",
"Mn"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.2588296,
0,
0
],
[
0,
1.2588296,
0
],
[
0,
0,
1.1166277
]
] | -16.777858 | [
-0.276,
0.009,
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-0.039,
4.604
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.426194 | 5.96884 | pbe | true | 5837c08740d1aded8f9ebc071abc435f_123_Mn1Tl1Sb1Te2 |
[
"Mo",
"N",
"Nd",
"Re"
] | 20 | A6B2CD | MoN6Nd2Re | Nd4 Re2 Mo2 N12 | 4 | [
1,
1,
1
] | 3 | [
[
5.60721065,
0,
-0.02173341
],
[
0,
5.62820621,
0
],
[
0.0184921,
0,
7.8718053
]
] | agm004971383 | [
[
0.0399589665916665,
5.435332986261262,
1.9681608837875066
],
[
2.852810341591667,
3.0069763287387383,
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],
[
5.585743783408334,
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[
4.409950275091004,
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