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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Au",
"Ba",
"S",
"Se"
] | 5 | A2BCD | AuBaSSe2 | Ba1 Au1 Se2 S1 | 4 | [
1,
1,
1
] | 3 | [
[
5.31683466,
0,
0
],
[
0,
4.70514104,
0
],
[
0,
0,
5.31683466
]
] | agm001445260 | [
[
0,
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0
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[
0,
2.35257052,
0
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[
2.65841733,
2.35257052,
2.65841733
],
[
0,
0,
2.65841733
],
[
2.65841733,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Se", "attached": ... | [
"S",
"Au",
"Ba",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-3.1873395,
0,
0
],
[
0,
11.537509,
0
],
[
0,
0,
-3.1873395
]
] | -19.024028 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.494243 | pbe | true | b3cce82876a785552d46d3a2bd51a3bb_123_Ba1Au1Se2S1 |
[
"Au",
"Be",
"Na",
"Rb"
] | 5 | A2BCD | Au2BeNaRb | Rb1 Na1 Be1 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
5.42857139,
0,
0
],
[
0,
5.95602962,
0
],
[
0,
0,
5.42857139
]
] | agm001475394 | [
[
0,
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0
],
[
0,
0,
2.714285695
],
[
2.714285695,
0,
0
],
[
0,
2.97801481,
0
],
[
2.714285695,
2.97801481,
2.714285695
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Rb", "attached"... | [
"Na",
"Au",
"Au",
"Rb",
"Be"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.7032228,
0,
0
],
[
0,
-0.01792019,
0
],
[
0,
0,
1.7032228
]
] | -8.585346 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.167683 | pbe | true | 45d90b9ddd7e3a8e2d51db4b15664729_123_Rb1Na1Be1Au2 |
[
"Au",
"Bi",
"Cs",
"Sn"
] | 10 | A4B3C2D | Au3BiCs2Sn4 | Cs2 Sn4 Bi1 Au3 | 4 | [
1,
1,
1
] | 3 | [
[
5.06662445,
0,
0
],
[
0,
5.06662445,
0
],
[
0,
0,
11.91469523
]
] | agm004527049 | [
[
2.533312225,
0,
2.9533934454548905
],
[
0,
2.533312225,
8.961301784545109
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[
2.533312225,
2.533312225,
0
],
[
0,
0,
0
],
[
2.533312225,
0,
7.6494020965688385
],
[
0,
2.533312225,
4.265293133431162
],
[
2.53331222... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached"... | [
"Cs",
"Cs",
"Sn",
"Sn",
"Sn",
"Sn",
"Bi",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.3,
0.1,
0.2,
0.4
] | [
[
2.687685,
0,
0
],
[
0,
2.687685,
0
],
[
0,
0,
2.898946
]
] | -33.560549 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
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[
0,
0,
0
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[
0,
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[
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[
0,
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0
],
[
0,
0,
0
],
[
0,
0,
-0.00091152
],
[
0,
... | 0 | 4.058198 | pbe | true | 13776be9bd049965a95fad8e02b79857_115_Cs2Sn4Bi1Au3 |
[
"Au",
"Bi",
"Ga",
"Th"
] | 4 | ABCD | AuBiGaTh | Th1 Ga1 Bi1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.20640166,
0,
0
],
[
2.60320083,
4.5088761,
0
],
[
2.60320083,
1.5029587,
4.25100916
]
] | agm001360775 | [
[
2.60320083,
1.5029587,
1.06275229
],
[
7.80960249,
4.5088761,
3.18825687
],
[
0,
0,
0
],
[
5.20640166,
3.0059174,
2.12550458
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached"... | [
"Ga",
"Au",
"Bi",
"Th"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.8717632,
0,
0
],
[
0,
1.8717632,
0
],
[
0,
0,
1.8717632
]
] | -18.886483 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 | 2.39387 | pbe | true | 68fe59aa718b549c9f08b67a6d2536ae_216_Th1Ga1Bi1Au1 |
[
"Au",
"Bi",
"Hg",
"N"
] | 5 | A2BCD | AuBiHgN2 | Hg1 Bi1 Au1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.27237694,
0,
0
],
[
0,
6.31586576,
0
],
[
0,
0,
4.27237694
]
] | agm001461406 | [
[
0,
0,
2.13618847
],
[
2.13618847,
0,
0
],
[
2.13618847,
3.15793288,
2.13618847
],
[
0,
3.15793288,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Au", "attached"... | [
"N",
"N",
"Au",
"Bi",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-2.3836548,
0,
0
],
[
0,
-2.3244972,
0
],
[
0,
0,
-2.3836548
]
] | -14.895162 | [
0.997,
1.163,
0,
-0.021,
0.088
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.120482 | 3.491676 | pbe | true | f0888c810fd59bae8d65a87daad070bc_123_Hg1Bi1Au1N2 |
[
"Au",
"Bi",
"Rb",
"Te"
] | 10 | A2BCD | AuBiRbTe2 | Rb2 Bi2 Te4 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
6.53144452,
0,
0
],
[
0,
6.66667159,
0
],
[
0,
-3.3333358,
8.16067153
]
] | agm004996113 | [
[
1.718514820007506,
3.3333357925,
4.080335765
],
[
4.812929699992494,
-2.4999999848063226e-9,
4.080335765
],
[
3.26572226,
5.0000036925,
0
],
[
3.26572226,
1.6666678975,
0
],
[
5.033694092315179,
3.333339158008806,
5.974177502530605
],
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Rb", "attached"... | [
"Rb",
"Rb",
"Bi",
"Bi",
"Te",
"Te",
"Te",
"Te",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
0.9653255,
0,
0
],
[
0,
0.9318783,
0
],
[
0,
0,
0.93332916
]
] | -32.0895 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00228004,
0,
0
],
[
0.00228004,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00039204,
0,
-0.0041
],
[
-0.00039204,
0,
0.0041
],
[
0.00039204,
0,
-0.0041
],
[
0.00039204,
0,
0.0041
],
[
... | 0 | 1.785128 | pbe | true | 088ada2f6fa8de76c3b01d4856c6031d_67_Rb2Bi2Te4Au2 |
[
"Au",
"C",
"Ce",
"Ho"
] | 5 | A2BCD | AuCCe2Ho | Ce2 Ho1 Au1 C1 | 4 | [
1,
1,
1
] | 3 | [
[
4.8804165,
0,
-1e-8
],
[
1.6e-7,
4.88043342,
-0.00001739
],
[
8e-8,
0.00017146,
4.85766516
]
] | agm004989212 | [
[
4.880416611183304,
2.4403593506085555,
4.856952870880827
],
[
2.4402083611924987,
4.880327417284458,
-0.0000089422849107
],
[
3.464056718e-7,
4.880462965534522,
2.4285127033906453
],
[
2.4402078819858266,
2.440472570043577,
2.4301537138081613
],
[
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "C", "attached":... | [
"Ce",
"Ce",
"Ho",
"Au",
"C"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.4163175,
1e-8,
0
],
[
1e-8,
0.4022985,
-0.00000132
],
[
0,
-0.00000132,
0.00312937
]
] | -30.503559 | [
0.248,
0.249,
0.029,
0.005,
-0.021
] | [
[
0,
1e-8,
0.00015038
],
[
0,
1e-8,
0.00029166
],
[
0,
2e-8,
0.00060575
],
[
0,
-7e-8,
-0.00201916
],
[
0,
3e-8,
0.00097137
]
] | 0.625879 | 9.896707 | pbe | true | f5bef3984999e5fe1d4a99e1f56da043_123_Ce2Ho1Au1C1 |
[
"Au",
"Ca",
"Cu",
"Nd"
] | 4 | ABCD | AuCaCuNd | Ca1 Nd1 Cu1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.01618212,
0,
0
],
[
0,
4.52513583,
0
],
[
-2.00809106,
0,
5.51799496
]
] | agm005184464 | [
[
-2.0080910567215855e-8,
0,
1.5573759978313162
],
[
2.008091039919089,
2.262567915,
3.9823397768094297
],
[
2.3785221478573247e-17,
0,
4.679804462542451
],
[
2.008091039919089,
2.262567915,
0.8164807739866728
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nd", "attached"... | [
"Ca",
"Nd",
"Cu",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.7988696,
0,
0
],
[
0,
-1.4447633,
0
],
[
0,
0,
-1.6132926
]
] | -16.070203 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00153468
],
[
0,
0,
-0.00476854
],
[
0,
0,
0.00414207
],
[
0,
0,
-0.00090821
]
] | -0.000016 | 2.496558 | pbe | true | f787a068134678646da45d4922cf228f_38_Ca1Nd1Cu1Au1 |
[
"Au",
"Ca",
"Cu",
"Tl"
] | 4 | ABCD | AuCaCuTl | Ca1 Tl1 Cu1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.95070297,
0,
0
],
[
2.47535148,
4.28743454,
0
],
[
2.47535148,
1.42914485,
4.04223205
]
] | agm001342324 | [
[
0,
0,
0
],
[
2.4753514825000003,
1.4291448475,
1.0105580125
],
[
4.9507029650000005,
2.858289695,
2.021116025
],
[
7.4260544475,
4.2874345425,
3.0316740375
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cu", "attached"... | [
"Tl",
"Au",
"Ca",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.9307048,
0,
0
],
[
0,
-1.9307048,
0
],
[
0,
0,
-1.9307048
]
] | -12.698985 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 1.888642 | pbe | true | 33161c6890567eabcf185eecc3c70d2b_216_Ca1Tl1Cu1Au1 |
[
"Au",
"Ca",
"Dy",
"Pd"
] | 4 | ABCD | AuCaDyPd | Ca1 Dy1 Pd1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.85165501,
0,
0
],
[
0,
4.51204352,
0
],
[
-1.92582751,
0,
5.47839745
]
] | agm005186698 | [
[
1.7839224274274993e-8,
0,
1.5548248020441175
],
[
1.9258275013608366,
2.25602176,
3.9873564790027682
],
[
1.5133763295659076e-8,
0,
4.519142821171059
],
[
1.9258275041827158,
2.25602176,
0.895481754576956
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pd", "attached"... | [
"Ca",
"Dy",
"Pd",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.5106702,
0,
0
],
[
0,
3.4674478,
0
],
[
0,
0,
3.4395933
]
] | -18.357964 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00158178
],
[
0,
0,
0.00123594
],
[
0,
0,
-0.00015213
],
[
0,
0,
-0.0026656
]
] | -0 | 2.781155 | pbe | true | 2f7fa3ad4fa0dd265094598cc23692eb_38_Ca1Dy1Pd1Au1 |
[
"Au",
"Ca",
"Pd",
"Pu"
] | 4 | ABCD | AuCaPdPu | Ca1 Pu1 Pd1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.50716529,
0,
0
],
[
0,
3.50716529,
0
],
[
0,
0,
7.49565948
]
] | agm005208093 | [
[
0,
0,
6.379537419062274
],
[
0,
0,
2.7744322313945746
],
[
1.753582645,
1.753582645,
4.497619133609098
],
[
1.753582645,
1.753582645,
0.7997428669948523
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pu", "attached"... | [
"Ca",
"Pu",
"Pd",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.295985,
0,
0
],
[
0,
5.295985,
0
],
[
0,
0,
4.7059784
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] | -27.043388 | [
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[
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1,
1,
1
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0
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] | 0 | 2.190767 | pbe | true | fa3526161c515782058bd9e1a287399e_216_Ca1Pd1Pt1Au1 |
[
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1,
1,
1
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4.614... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Au", "attached"... | [
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] | -0.000012 | 2.305567 | pbe | true | 347959dbef353e8cf89dcdbc9caafa2b_119_Cs1Cd1In1Au2 |
[
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1,
1,
1
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] | 0.738577 | 8.511081 | pbe | true | ba43d1671f6876856c400e85c3031270_166_Li2Ce1Cd1Au4 |
[
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1,
1
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... | 0.000005 | 5.686925 | pbe | true | 55d4cd168fb8be5d6277ce4e8a5ae699_127_Li10Cd4Hg2Au4 |
[
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1,
1,
1
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[
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] | -0.000002 | 2.037102 | pbe | true | 1490862d4713dd17d02814ff175d4d64_123_Cd2P1Au1O1 |
[
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1,
1,
1
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] | -0.000019 | 1.733656 | pbe | true | c3f521f25e5114252959a172bcf322c1_160_Rb1Cd1Pb1Au1 |
[
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1,
1,
1
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0,
0
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[
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[
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2.223302655... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Pt", "attached"... | [
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[
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[
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1,
1,
1
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[
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1.... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Rb", "attached": ... | [
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[
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[
"Au",
"Ce",
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"Sc"
] | 4 | ABCD | AuCeSbSc | Ce1 Sc1 Sb1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.17217294,
0,
0
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[
2.58608647,
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] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
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] | 2.316337 | 9.375263 | pbe | true | d359ad2cbb2dc8d131c7dfe25902bd9a_216_Ce1Sc1Sb1Au1 |
[
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"Rb"
] | 5 | A2BCD | AuCl2PRb | Rb1 P1 Au1 Cl2 | 4 | [
1,
1,
1
] | 3 | [
[
5.62145722,
0,
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[
0,
5.62145722,
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached"... | [
"P",
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0.2,
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[
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[
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] | -15.26893 | [
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[
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[
0,
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] | 1.531911 | 2.350455 | pbe | true | 9ed407a82f63b15f4fbad9d488f0bf3f_123_Rb1P1Au1Cl2 |
[
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] | 5 | A2BCD | AuClRu2Tc | Tc1 Ru2 Au1 Cl1 | 4 | [
1,
1,
1
] | 3 | [
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4.33965015,
0,
0
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[
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[
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4.33965015
]
] | agm001546597 | [
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[
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[
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ru", "attached"... | [
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"Ru",
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] | 2023-11-16 06:57:59 | [
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] | 3.909004 | 6.357682 | pbe | true | af3e05a9d1ae671e2197a3eb6499504b_123_Tc1Ru2Au1Cl1 |
[
"Au",
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"O"
] | 16 | A4B2CD | AuCoK2O4 | K4 Co2 Au2 O8 | 4 | [
1,
1,
1
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] | agm004764643 | [
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... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": n... | [
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] | 2023-11-16 06:57:59 | [
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[
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0.001543... | 8.000029 | -0.236168 | pbe | true | 5c38c82cefc3c7c2221afeb5ffd8390d_70_K4Co2Au2O8 |
[
"Au",
"Cr",
"F",
"Zn"
] | 5 | A2BCD | AuCrF2Zn | Zn1 Cr1 Au1 F2 | 4 | [
1,
1,
1
] | 3 | [
[
3.95716356,
0,
0
],
[
0,
5.55493044,
0
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[
0,
0,
3.95716356
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] | agm001570539 | [
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Cr",
"Zn",
"Au",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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[
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[
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] | -20.864956 | [
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] | 4.94841 | 0.754744 | pbe | true | b935d4994acb61855c71ced57363005c_123_Zn1Cr1Au1F2 |
[
"Au",
"Cr",
"Hg",
"I"
] | 5 | A2BCD | AuCr2HgI | Cr2 Hg1 Au1 I1 | 4 | [
1,
1,
1
] | 3 | [
[
5.28044674,
0,
0
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[
0,
6.44710058,
0
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[
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] | agm001431062 | [
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "I", "attached":... | [
"I",
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"Cr",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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] | -18.354511 | [
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[
0,
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] | 9.992344 | 0.888061 | pbe | true | 75c7ffe30eb6b6e61a8b636cc9837247_123_Cr2Hg1Au1I1 |
[
"Au",
"Cr",
"Si",
"V"
] | 4 | ABCD | AuCrSiV | V1 Cr1 Si1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.78805376,
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0.02669045
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[
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[
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4.00950143
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] | agm002024672 | [
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Si", "attached": ... | [
"Cr",
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] | 2023-11-16 06:57:59 | [
0.25,
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0.25
] | [
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[
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] | -27.660077 | [
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[
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] | 0.958335 | 2.601972 | pbe | true | 832abd0627e7b750b4f217dae462d3dc_119_V1Cr1Si1Au1 |
[
"Au",
"Cr",
"N",
"S"
] | 5 | A2BCD | AuCrNS2 | Cr1 Au1 S2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.68346823,
0,
0
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[
0,
4.68346823,
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[
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[
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "N", "attached": n... | [
"Cr",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
0,
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[
0,
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] | -0.001244 | 5.277778 | pbe | true | 10f873f808abdba8834a6afc64f2097b_123_Cr1Au1S2N1 |
[
"Au",
"Cs",
"Na",
"O"
] | 12 | A8B2CD | Au2Cs8NaO | Cs8 Na1 Au2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
8.45504558,
0.30422515,
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[
0.38117295,
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[
0.00846372,
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] | agm004901874 | [
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[... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Au", "attached": ... | [
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"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Na",
"Au",
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] | 2023-11-16 06:57:59 | [
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[
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[
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-0.000315... | 0.268946 | 6.517276 | pbe | true | ce9d6bf4e45a39d8d6c6e365713dcac8_10_Cs8Na1Au2O1 |
[
"Au",
"Cu",
"Er",
"Pt"
] | 4 | ABCD | AuCuErPt | Er1 Cu1 Pt1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.6916001,
0,
0
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[
2.34580005,
4.06304487,
0
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[
2.34580005,
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] | agm001297866 | [
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[
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[
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] | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached"... | [
"Au",
"Cu",
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"Er"
] | 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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[
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[
0,
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[
0,
0,
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] | 0 | 1.089699 | pbe | true | d5fb587cab30c5b322c722d883c27e9b_216_Er1Cu1Pt1Au1 |
[
"Au",
"Cu",
"F",
"Hg"
] | 12 | A8B2CD | Au2CuF8Hg | Cu1 Hg1 Au2 F8 | 4 | [
1,
1,
1
] | 3 | [
[
6.24079366,
0.92966035,
0
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0
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[
-2.15303898,
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] | agm004890428 | [
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[
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[
0.3435... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Cu", "attached": ... | [
"Cu",
"Hg",
"Au",
"Au",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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[
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] | -37.506612 | [
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[
0.00347968,
0.003950... | 1.028703 | 7.927677 | pbe | true | 935f99c20f54b2da741e4f9e22304089_119_Cu1Hg1Au2F8 |
[
"Au",
"Dy",
"Ga",
"Mg"
] | 6 | A2B2CD | Au2DyGa2Mg | Dy1 Mg1 Ga2 Au2 | 4 | [
1,
1,
1
] | 3 | [
[
4.49784429,
0,
0
],
[
-2.24892214,
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0
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[
0,
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] | agm004753678 | [
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[
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[
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[
-... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached"... | [
"Dy",
"Mg",
"Ga",
"Ga",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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] | -22.525124 | [
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[
0,
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[
0,
0,
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]
] | 0 | 3.013442 | pbe | true | 135bec2024d9c739007746d9696e36ac_164_Dy1Mg1Ga2Au2 |
[
"Au",
"Dy",
"In",
"Pm"
] | 4 | ABCD | AuDyInPm | Pm1 Dy1 In1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.64753305,
0,
0
],
[
0,
3.64753305,
0
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[
0,
0,
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] | agm005211131 | [
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[
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4.583853501526155
]
] | [{"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": "Pm", "attached"... | [
"Pm",
"Dy",
"In",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.7979183,
0,
0
],
[
0,
2.7979183,
0
],
[
0,
0,
2.676508
]
] | -18.004292 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00430755
],
[
0,
0,
0.00306025
],
[
0,
0,
0.00013989
],
[
0,
0,
0.0011074
]
] | -0.000009 | 2.408014 | pbe | true | bc928079a2ad95ad32db8a42d949ce30_99_Pm1Dy1In1Au1 |
[
"Au",
"Dy",
"Nd",
"Te"
] | 4 | ABCD | AuDyNdTe | Nd1 Dy1 Te1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.22933535,
0,
0
],
[
2.11466768,
3.66271186,
0
],
[
2.11466768,
1.22090395,
7.57136074
]
] | agm005213544 | [
[
4.22933533379251,
2.441807892851774,
3.6475477832369734
],
[
6.3440030300645205,
3.6627118599354804,
0.1465505770609734
],
[
6.34400305367789,
3.6627118696778256,
5.749419685532649
],
[
2.1146676774650803,
1.22090395253492,
1.8135230641694045
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Te", "attached"... | [
"Nd",
"Dy",
"Te",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.9077565,
0,
0
],
[
0,
0.9077565,
0
],
[
0,
0,
0.8075634
]
] | -19.988573 | [
0,
0,
0,
0
] | [
[
0,
0,
0.0012029
],
[
0,
0,
-0.0036411
],
[
0,
0,
-0.0009269
],
[
0,
0,
0.0033651
]
] | -0.000017 | 3.563119 | pbe | true | 9e3f1ba021e3c33faaac8e91a45899c8_160_Nd1Dy1Te1Au1 |
[
"Au",
"Er",
"Mg",
"Pm"
] | 4 | ABCD | AuErMgPm | Pm1 Er1 Mg1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.72251352,
0,
0
],
[
0,
3.72251352,
0
],
[
0,
0,
7.37123872
]
] | agm005211086 | [
[
0,
0,
6.396112365921027
],
[
0,
0,
2.4897900102816353
],
[
1.86125676,
1.86125676,
4.370120032490307
],
[
1.86125676,
1.86125676,
0.9554309939182304
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pm", "attached"... | [
"Pm",
"Er",
"Mg",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.8466388,
0,
0
],
[
0,
1.8466388,
0
],
[
0,
0,
1.6830341
]
] | -16.018594 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00075338
],
[
0,
0,
-0.0038131
],
[
0,
0,
0.0090998
],
[
0,
0,
-0.00604008
]
] | 0.000262 | 3.553651 | pbe | true | 3706e6c39475943a8aca0b9747a6d20b_99_Pm1Er1Mg1Au1 |
[
"Au",
"Er",
"Sc",
"Zn"
] | 8 | A4B2CD | Au4ErScZn2 | Er1 Sc1 Zn2 Au4 | 4 | [
1,
1,
1
] | 3 | [
[
4.73752961,
0,
0
],
[
2.3687648,
4.10282099,
0
],
[
2.3687648,
1.36760699,
7.7080466
]
] | agm004802070 | [
[
0,
0,
0
],
[
4.737529605000001,
2.73521399,
3.8540233
],
[
7.1062944311864955,
4.102820998673764,
5.783701240399406
],
[
2.368764778813505,
1.367606981326236,
1.924345359600594
],
[
4.73752962747704,
2.7352140012548554,
6.65344862189052
... | [{"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"]}, {"mass": null, "name": "Zn", "attached"... | [
"Er",
"Sc",
"Zn",
"Zn",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5,
0.125,
0.125,
0.25
] | [
[
4.6011586,
0,
0
],
[
0,
4.6011586,
0
],
[
0,
0,
4.721174
]
] | -31.56178 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00051634
],
[
0,
0,
0.00051634
],
[
0,
0,
-0.0031544
],
[
0,
0,
0.00485728
],
[
0,
0,
-0.00485728
],
[
0,
0,
0.0031544
]
] | -0.000015 | 3.437463 | pbe | true | b4b9e15a5e2887766d52f76eab07baaa_166_Er1Sc1Zn2Au4 |
[
"Au",
"Fe",
"K",
"Ni"
] | 5 | A2BCD | AuFeK2Ni | K2 Fe1 Ni1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
6.26956709,
0,
0
],
[
0,
4.35409633,
0
],
[
0,
0,
6.26956709
]
] | agm001525007 | [
[
0,
2.177048165,
0
],
[
0,
0,
3.134783545
],
[
3.134783545,
0,
0
],
[
3.134783545,
2.177048165,
3.134783545
],
[
0,
0,
0
]
] | [{"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": "Ni", "attached": ... | [
"Ni",
"K",
"K",
"Au",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
-0.382188,
0,
0
],
[
0,
-0.71582764,
0
],
[
0,
0,
-0.382188
]
] | -15.899973 | [
0.839,
-0.005,
-0.002,
0.001,
2.939
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.707569 | 4.77241 | pbe | true | e13bc5ef06f0d5d55bab3a213b14d14d_123_K2Fe1Ni1Au1 |
[
"Au",
"Fe",
"Sb",
"Te"
] | 5 | A2BCD | AuFeSb2Te | Fe1 Sb2 Te1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.8140932,
0,
0
],
[
0,
4.8140932,
0
],
[
0,
0,
5.24675762
]
] | agm001783818 | [
[
0,
2.4070466,
0
],
[
2.4070466,
0,
0
],
[
0,
0,
2.62337881
],
[
2.4070466,
2.4070466,
2.62337881
],
[
0,
0,
0
]
] | [{"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"... | [
"Sb",
"Sb",
"Te",
"Au",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
1.7636874,
0,
0
],
[
0,
1.7636874,
0
],
[
0,
0,
1.998658
]
] | -20.842551 | [
-0.002,
-0.002,
0.001,
-0.002,
0.066
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.055097 | 3.561614 | pbe | true | ee06547331d94e05b8a271a3f238cff6_123_Fe1Sb2Te1Au1 |
[
"Au",
"Ga",
"Lu",
"Na"
] | 4 | ABCD | AuGaLuNa | Na1 Lu1 Ga1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.9218227,
0,
0
],
[
2.46091135,
4.26242349,
0
],
[
2.46091135,
1.42080783,
4.0186514
]
] | agm001360491 | [
[
7.38273405,
4.26242349,
3.0139885500000005
],
[
2.46091135,
1.42080783,
1.00466285
],
[
0,
0,
0
],
[
4.9218227,
2.84161566,
2.0093257
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Au", "attached"... | [
"Na",
"Lu",
"Au",
"Ga"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.2514625,
0,
0
],
[
0,
2.2514625,
0
],
[
0,
0,
2.2514625
]
] | -13.715583 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000016 | 2.346148 | pbe | true | 63fa4e1a128f91943416f2e0d2e205e3_216_Na1Lu1Ga1Au1 |
[
"Au",
"Ge",
"Hf",
"In"
] | 9 | A3B3C2D | AuGe2Hf3In3 | Hf3 In3 Ge2 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.88295827,
0,
0
],
[
0,
7.38686097,
0
],
[
0,
-3.69343049,
6.39720927
]
] | agm002373856 | [
[
0,
5.159561424829246,
3.857795980189987
],
[
0,
4.454599084311073,
0
],
[
0,
1.4661309408596814,
2.5394132898100135
],
[
1.941479135,
-4.0267638306788905e-8,
4.264806201324031
],
[
1.941479135,
3.693430520267638,
2.132403068675969
],
... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ge", "attached"... | [
"Hf",
"Hf",
"Hf",
"Ge",
"Ge",
"Au",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.2222222222222222,
0.3333333333333333,
0.3333333333333333
] | [
[
3.0445046,
0,
0
],
[
0,
3.1483755,
0
],
[
0,
0,
3.1483755
]
] | -51.648651 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.0011265,
-0.00195115
],
[
0,
-0.00225299,
0
],
[
0,
0.0011265,
0.00195115
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00024255,
-0.00042011
],
[
0,
0.00048511,
0
],
[
0,
... | 0 | 5.286423 | pbe | true | 61dba360f401f05696a24c5dfe4235bd_189_Hf3In3Ge2Au1 |
[
"Au",
"Ge",
"Nd",
"Pm"
] | 4 | ABCD | AuGeNdPm | Pm1 Nd1 Ge1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.22871467,
0,
0
],
[
2.61435734,
4.52819974,
0
],
[
2.61435734,
1.50939991,
4.26922765
]
] | agm001288037 | [
[
5.228714675,
3.018799825,
2.134613825
],
[
7.8430720125,
4.5281997375,
3.2019207375
],
[
2.6143573375,
1.5093999125,
1.0673069125
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pm", "attached"... | [
"Nd",
"Ge",
"Au",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.9898384,
0,
0
],
[
0,
1.9898384,
0
],
[
0,
0,
1.9898384
]
] | -20.312317 | [
0.208,
-0.025,
0.047,
0.222
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.812776 | 2.794562 | pbe | true | a91027988b3f59370462555828083ec3_216_Pm1Nd1Ge1Au1 |
[
"Au",
"Ge",
"Pr",
"Sc"
] | 4 | ABCD | AuGePrSc | Pr1 Sc1 Ge1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.06636341,
0,
0
],
[
2.53318171,
4.38759942,
0
],
[
2.53318171,
1.46253314,
4.13666841
]
] | agm001287837 | [
[
0,
0,
0
],
[
5.066363415,
2.92506628,
2.068334205
],
[
2.5331817075,
1.46253314,
1.0341671025
],
[
7.5995451224999995,
4.38759942,
3.1025013075000003
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sc", "attached"... | [
"Pr",
"Sc",
"Ge",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.6646142,
0,
0
],
[
0,
2.6646142,
0
],
[
0,
0,
2.6646142
]
] | -21.65514 | [
0.14,
0.325,
-0.024,
0.037
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.746091 | 3.701092 | pbe | true | 985dd9a82d42d824863f13cf1ba70829_216_Pr1Sc1Ge1Au1 |
[
"Au",
"H",
"Rh",
"Zr"
] | 5 | A2BCD | AuHRh2Zr | Zr1 H1 Rh2 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.07765069,
0,
0
],
[
0,
4.07765069,
0
],
[
0,
0,
4.10823716
]
] | agm001621147 | [
[
0,
2.038825345,
0
],
[
2.038825345,
0,
0
],
[
2.038825345,
2.038825345,
2.05411858
],
[
0,
0,
2.05411858
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rh", "attached": ... | [
"Rh",
"Rh",
"Au",
"Zr",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
11.46168,
0,
0
],
[
0,
11.46168,
0
],
[
0,
0,
10.742401
]
] | -32.372435 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 1.06402 | pbe | true | 8cac17ec87e269eadd7215f289c00c2c_123_Zr1H1Rh2Au1 |
[
"Au",
"I",
"Ir",
"Rh"
] | 8 | ABCD | AuIIrRh | Ir2 Rh2 Au2 I2 | 4 | [
1,
1,
1
] | 3 | [
[
5.05457368,
0,
0
],
[
0,
2.88404914,
0
],
[
0,
0,
10.53838334
]
] | agm002127858 | [
[
0,
0,
1.4551922419685663
],
[
2.52728684,
1.44202457,
6.724383911968566
],
[
0,
1.44202457,
9.756904781149796
],
[
2.52728684,
0,
4.487713111149796
],
[
0,
0,
7.117777757465096
],
[
2.52728684,
1.44202457,
1.84858608746509... | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": ... | [
"Ir",
"Ir",
"Rh",
"Rh",
"Au",
"Au",
"I",
"I"
] | 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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] | -37.16766 | [
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] | 0.000013 | 8.092251 | pbe | true | af8410c0133d6732b2ec7ea57d3465d7_44_Ir2Rh2Au2I2 |
[
"Au",
"In",
"Na",
"Rb"
] | 5 | A2BCD | AuInNaRb2 | Rb2 Na1 In1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
6.73823575,
0,
0
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[
0,
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0
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[
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] | agm001626224 | [
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[
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Rb", "attached"... | [
"Na",
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"Rb",
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] | 2023-11-16 06:57:59 | [
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[
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] | -9.61493 | [
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] | 0.000024 | 3.677065 | pbe | true | 47c24d15cbe58ce045cd68a71d3c6204_123_Rb2Na1In1Au1 |
[
"Au",
"Li",
"Nd",
"Tb"
] | 4 | ABCD | AuLiNdTb | Li1 Tb1 Nd1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
3.74776348,
0,
0
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[
0,
5.12527071,
0
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[
0,
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5.16906909
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached"... | [
"Li",
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] | 2023-11-16 06:57:59 | [
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[
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] | -16.097068 | [
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[
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[
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] | 0.000073 | 3.704014 | pbe | true | 64cd5a81e88a948642c7816432a9a028_47_Li1Tb1Nd1Au1 |
[
"Au",
"Mg",
"Pu",
"Sn"
] | 10 | A6B2CD | Au6MgPu2Sn | Pu2 Mg1 Sn1 Au6 | 4 | [
1,
1,
1
] | 3 | [
[
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1.59707748
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[
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"Pu",
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[
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0.0080... | -11.885436 | 27.409372 | pbe | true | 79d897326b7c2c0faae6bf22ceae91e7_2_Pu2Mg1Sn1Au6 |
[
"Au",
"N",
"P",
"Pa"
] | 11 | A6B2C2D | AuN6P2Pa2 | Pa2 P2 Au1 N6 | 4 | [
1,
1,
1
] | 3 | [
[
6.15847417,
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[
3.08069529,
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[
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] | agm004576275 | [
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... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Au", "attached": ... | [
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"Au",
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] | 2023-11-16 06:57:59 | [
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[... | -0.000572 | 4.642918 | pbe | true | 335beeb85cb8029d3766d6f66ded2c7a_12_Pa2P2Au1N6 |
[
"Au",
"N",
"Sc",
"Se"
] | 5 | A2BCD | AuNScSe2 | Sc1 Au1 Se2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
5.23338481,
0
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[
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] | agm001796949 | [
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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": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sc", "attached": ... | [
"Sc",
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"Se",
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] | 2023-11-16 06:57:59 | [
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0.4
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[
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[
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] | -22.788307 | [
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[
0,
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[
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] | 1.794917 | 2.209091 | pbe | true | 45798f6fc4de973b9e010b9e79a74483_123_Sc1Au1Se2N1 |
[
"Au",
"Na",
"O",
"Pt"
] | 14 | A4BCD | AuNaO4Pt | Na2 Pt2 Au2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
6.29562384,
0,
0
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[
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[
0,
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] | agm005059122 | [
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[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": ... | [
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"Au",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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[
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[... | 0.489251 | 8.28821 | pbe | true | b9e3b42e18ee3d3438b38d53be289b11_74_Na2Pt2Au2O8 |
[
"Au",
"Nd",
"Sm",
"Te"
] | 4 | ABCD | AuNdSmTe | Nd1 Sm1 Te1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.27947046,
0,
0
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[
2.13973523,
3.70613013,
0
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[
2.13973524,
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] | agm005213541 | [
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[
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] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Sm", "attached"... | [
"Nd",
"Sm",
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] | 2023-11-16 06:57:59 | [
0.25,
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] | [
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[
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[
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] | -20.135573 | [
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[
0,
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[
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0,
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] | 0.000003 | 3.897287 | pbe | true | 17e7f266cac1908cdddc704b6dee4f53_160_Nd1Sm1Te1Au1 |
[
"Au",
"Ni",
"Sn",
"Th"
] | 4 | ABCD | AuNiSnTh | Th1 Ni1 Sn1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
4.94400939,
0,
0
],
[
2.47200469,
4.28163773,
0
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[
2.47200469,
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] | agm001333635 | [
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[
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[
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] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Th", "attached"... | [
"Ni",
"Au",
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"Th"
] | 2023-11-16 06:57:59 | [
0.25,
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0.25
] | [
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[
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[
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] | -22.314579 | [
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[
0,
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[
0,
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] | -0.000003 | 2.445895 | pbe | true | 8b01cdb95e65597979046df6f6010f8a_216_Th1Ni1Sn1Au1 |
[
"Au",
"Pb",
"Sb",
"Sn"
] | 8 | A4B2CD | Au4PbSb2Sn | Sn1 Sb2 Pb1 Au4 | 4 | [
1,
1,
1
] | 3 | [
[
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0
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[
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0
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[
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] | agm004820334 | [
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[
2.603829630381014,
-0.4229975778142263... | [{"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": "Pb", "attached"... | [
"Sn",
"Sb",
"Sb",
"Pb",
"Au",
"Au",
"Au",
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] | 2023-11-16 06:57:59 | [
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[
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] | -29.542405 | [
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[
0.00182793,
0.0020385... | 0 | 4.231798 | pbe | true | 1dcb3fab6b12f4a60919aec3da2a7dec_42_Sn1Sb2Pb1Au4 |
[
"Au",
"P",
"Rb",
"Se"
] | 8 | A4B2CD | Au2PRbSe4 | Rb1 P1 Au2 Se4 | 4 | [
1,
1,
1
] | 3 | [
[
6.49625728,
0,
0
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[
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[
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] | agm004774202 | [
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[
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[
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached"... | [
"Rb",
"P",
"Au",
"Au",
"Se",
"Se",
"Se",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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0.001765... | 0 | -0.000353 | pbe | true | a302a32801eee950fcc05e507d8f00e0_23_Rb1P1Au2Se4 |
[
"Au",
"Pt",
"Sc",
"Tb"
] | 4 | ABCD | AuPtScTb | Tb1 Sc1 Pt1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.44952375,
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2.44952375,
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"Sc",
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] | 2023-11-16 06:57:59 | [
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] | -0.000009 | 2.666672 | pbe | true | 5443b30f4b588fbc16e8acdb8e44a902_216_Tb1Sc1Pt1Au1 |
[
"Au",
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"Sm",
"Te"
] | 12 | A6B3C2D | AuSe2Sm6Te3 | Sm6 Te3 Au1 Se2 | 4 | [
1,
1,
1
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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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Sm", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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-0.000... | -0.000003 | 5.238329 | pbe | true | 8b6282f19c2d0975012b3bacc18ebc39_12_Sm6Te3Au1Se2 |
[
"Au",
"Si",
"Sm",
"Y"
] | 4 | ABCD | AuSiSmY | Sm1 Y1 Si1 Au1 | 4 | [
1,
1,
1
] | 3 | [
[
5.10555515,
0,
0
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[
2.55277758,
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] | [{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Si", "attached"... | [
"Y",
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] | 2023-11-16 06:57:59 | [
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] | 0.530104 | 3.665366 | pbe | true | d698e15e7b9141c03b61fe8188689eec_216_Sm1Y1Si1Au1 |
[
"B",
"Ba",
"Cd",
"Te"
] | 5 | A2BCD | BBa2CdTe | Ba2 Cd1 B1 Te1 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Te", "attached"... | [
"B",
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"Ba",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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]
] | 0 | 4.114347 | pbe | true | c48afb8ca2ff64391f8c8174752a8165_123_Ba2Cd1B1Te1 |
[
"B",
"Ba",
"O",
"Ta"
] | 11 | A6B2C2D | B2Ba2O6Ta | Ba2 Ta1 B2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.02706171,
-0.09865427,
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[
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[
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "B", "attached": n... | [
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] | 2023-11-16 06:57:59 | [
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... | 0.972826 | 0.445717 | pbe | true | 54d52ae277693c449595e182a1b4412d_1_Ba2Ta1B2O6 |
[
"B",
"Be",
"Mo",
"Ti"
] | 9 | A4B2C2D | B4BeMo2Ti2 | Ti2 Be1 B4 Mo2 | 4 | [
1,
1,
1
] | 3 | [
[
5.10675187,
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0.09994844
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[
-2.39057529,
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[
-2.39057529,
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[
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[
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3.1561... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "B", "attached":... | [
"Ti",
"Ti",
"Be",
"B",
"B",
"B",
"B",
"Mo",
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] | 2023-11-16 06:57:59 | [
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[
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[
0.00119276,
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[
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0.0... | 0.000035 | 4.410149 | pbe | true | 38ade6443b011a16cee9819b63939610_139_Ti2Be1B4Mo2 |
[
"B",
"Bi",
"Fe",
"Tl"
] | 5 | A2BCD | BBi2FeTl | Tl1 Fe1 Bi2 B1 | 4 | [
1,
1,
1
] | 3 | [
[
5.29236043,
0,
0
],
[
0,
4.41076998,
0
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[
0,
0,
5.29236043
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[
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[
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached"... | [
"Tl",
"B",
"Bi",
"Bi",
"Fe"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
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[
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[
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0.9755506,
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[
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] | -19.67767 | [
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[
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[
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[
0,
0,
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[
0,
0,
0
]
] | 3.200764 | 5.175672 | pbe | true | d2a5349849dc32eda21e1f1d4a1c1a06_123_Tl1Fe1Bi2B1 |
[
"B",
"Br",
"Cl",
"H"
] | 5 | A2BCD | BBr2ClH | B1 H1 Br2 Cl1 | 4 | [
1,
1,
1
] | 3 | [
[
5.06917967,
0,
0
],
[
0,
3.18068277,
0
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[
0,
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5.06917967
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[
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[
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "B", "attached": n... | [
"H",
"B",
"Br",
"Br",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
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[
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[
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] | -11.273981 | [
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[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 3.525848 | pbe | true | a10efed71c5d830b9cb1aaa09afebb9d_123_B1H1Br2Cl1 |
[
"B",
"Br",
"K",
"Si"
] | 5 | A2BCD | BBrKSi2 | K1 Si2 B1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
5.13426479,
0,
0
],
[
0,
5.81708392,
0
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[
0,
0,
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[
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[
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[
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": n... | [
"K",
"B",
"Si",
"Si",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.4
] | [
[
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[
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[
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] | -12.12036 | [
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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
]
] | 0 | 3.243833 | pbe | true | e1d14eb6568c799a4b2d21a775bb04ae_123_K1Si2B1Br1 |
[
"B",
"Br",
"Si",
"Zn"
] | 5 | A2BCD | BBrSiZn2 | Zn2 Si1 B1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
4.06700439,
0,
0
],
[
0,
5.88711044,
0
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[
0,
0,
4.06700439
]
] | agm001520726 | [
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[
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[
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": ... | [
"Zn",
"Zn",
"B",
"Si",
"Br"
] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.4
] | [
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[
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[
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] | -13.007127 | [
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[
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.471095 | pbe | true | b48d25c2dd3193c1f06080eaed2f4bf4_123_Zn2Si1B1Br1 |
[
"B",
"Ca",
"Ga",
"O"
] | 20 | A12B4C3D | B4CaGa3O12 | Ca1 Ga3 B4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
6.0738943,
0.02002917,
0.02782598
],
[
-1.44402527,
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0.02782598
],
[
-1.44402527,
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]
] | agm004707047 | [
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[
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[
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[
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[
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[
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1
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[
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1,
1
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[
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1
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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] | -36.04862 | [
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] | 4.84556 | 6.175727 | pbe | true | d8f068795fe9a2dea74c958ff74683db_123_Cr2B1P1Pt1 |
[
"B",
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1,
1,
1
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0,
2.935004,
2.935004
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[
2.935004,
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[
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] | oqmd-2596379 | [
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] | 0.007249 | null | pbe | true | 81c8feceb52bc1f0a97923cc68d5d67c_216_Cu1Tc1B1Mo1 |
[
"B",
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"Sc",
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1,
1,
1
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[
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0,
0
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[
0,
4.72216606,
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[
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] | agm001663995 | [
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cu", "attached": ... | [
"Sc",
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] | -0.000014 | 3.983483 | pbe | true | 378cf0cdf8119bd203a2bed7cf72b83b_123_Sc2Tl1Cu1B1 |
[
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1,
1,
1
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0,
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[
0,
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] | agm001486321 | [
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] | -0.000002 | 5.010957 | pbe | true | d545c9f06248da9216c2be54afc9ec20_123_Cu2Tc1B1W1 |
[
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1,
1,
1
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[
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0,
0
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0,
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5... | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": ... | [
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0.00... | 0 | 0 | pbe | true | 6ad7e1f0ddaa2b2d7e46c3791f33a509_225_Rb2Na1B1F6 |
[
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1,
1,
1
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[
0,
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[
2.942364,
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[
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"B",
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] | 1.90742 | null | pbe | true | 1081f846306d14779cd757f2c38f37dc_216_Mg1Sc1Fe1B1 |
[
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] | 20 | A5B2C2D | B2Ga2LiRh5 | Li2 Ga4 B4 Rh10 | 4 | [
1,
1,
1
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[
2.88646079,
0,
0
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[
0,
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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": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached":... | [
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] | 2023-11-16 06:57:59 | [
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0.0174... | -0 | 7.046466 | pbe | true | 7cdda4223c9caed5a6dcc0161d101195_127_Li2Ga4B4Rh10 |
[
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"La",
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1,
1,
1
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0,
0
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[
0,
4.26323103,
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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": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached"... | [
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] | 0.000001 | 4.75007 | pbe | true | e2cf3581c3d3a5481678ffa0de73d4be_123_Li1La1B1Ru2 |
[
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1,
1,
1
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[
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0.1612017659... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached":... | [
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[... | -0 | 3.02546 | pbe | true | 077ec6d68173f71c8fdbb0beb1f45db3_8_La2B1Sb1Pt6 |
[
"B",
"La",
"Rb",
"Ti"
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1,
1,
1
] | 3 | [
[
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0,
0
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[
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] | 1.621447 | 4.763238 | pbe | true | 703ce941c8534ce660663b07c0c81260_123_Rb2La1Ti1B1 |
[
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1,
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1
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[
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[
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] | 0.139768 | 4.330818 | pbe | true | b081b2f5a7a7e8ea9886821c805afca8_123_Zr1B1Os1O2 |
[
"Ba",
"Be",
"Nb",
"Se"
] | 5 | A2BCD | BaBeNb2Se | Ba1 Be1 Nb2 Se1 | 4 | [
1,
1,
1
] | 3 | [
[
5.17540591,
0,
0
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[
0,
5.79654719,
0
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[
0,
0,
5.17540591
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] | agm001488903 | [
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Se", "attached"... | [
"Be",
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"Nb",
"Ba",
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] | 2023-11-16 06:57:59 | [
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] | -16.239059 | [
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] | 0.000887 | 6.270153 | pbe | true | 96ce0c547d052ee98392ababaa1c87c7_123_Ba1Be1Nb2Se1 |
[
"Ba",
"Be",
"Si",
"Tl"
] | 5 | A2BCD | BaBeSi2Tl | Ba1 Be1 Tl1 Si2 | 4 | [
1,
1,
1
] | 3 | [
[
5.22579581,
0,
0
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[
0,
6.52685981,
0
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[
0,
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] | agm001509617 | [
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[
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Be", "attached"... | [
"Be",
"Tl",
"Si",
"Si",
"Ba"
] | 2023-11-16 06:57:59 | [
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[
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[
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[
0,
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[
0,
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0
]
] | 0 | 4.511199 | pbe | true | 235dd708d538eb48e886cdaa6ef487eb_123_Ba1Be1Tl1Si2 |
[
"Ba",
"Bi",
"Mn",
"O"
] | 15 | A9B3C2D | Ba3Bi2MnO9 | Ba3 Mn1 Bi2 O9 | 4 | [
1,
1,
1
] | 3 | [
[
6.02469727,
0,
0
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[
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0
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[
0,
0,
7.41182312
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] | agm004674114 | [
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Bi", "attached"... | [
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"O",
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"O",
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] | 2023-11-16 06:57:59 | [
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[
0,
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],... | 3.736383 | 2.528409 | pbe | true | 53927e31dd667d9415948e833037f232_164_Ba3Mn1Bi2O9 |
[
"Ba",
"Bi",
"O",
"Tb"
] | 14 | A8B3C2D | Ba3Bi2O8Tb | Ba3 Tb1 Bi2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
6.30944437,
0,
0
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[
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0
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[
0,
0,
8.14407501
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] | agm004669291 | [
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[
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached"... | [
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"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.21428571428571427,
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[
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] | -86.755763 | [
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[
0,
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[
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0.00... | 0.952424 | 5.354724 | pbe | true | e1e6cc4e40a2a7acc7f1fe61b8f719a4_164_Ba3Tb1Bi2O8 |
[
"Ba",
"Br",
"Ge",
"Pd"
] | 5 | A2BCD | Ba2BrGePd | Ba2 Ge1 Pd1 Br1 | 4 | [
1,
1,
1
] | 3 | [
[
6.27691916,
0,
0
],
[
0,
6.27691916,
0
],
[
0,
0,
4.68838079
]
] | agm001668102 | [
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0,
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[
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[
0,
3.13845958,
0
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[
3.13845958,
0,
0
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[
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0,
0
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Br", "attached"... | [
"Ge",
"Br",
"Ba",
"Ba",
"Pd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
1.3777926,
0,
0
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[
0,
1.3777926,
0
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[
0,
0,
1.3457577
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] | -19.83001 | [
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0,
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0
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0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000001 | 2.144498 | pbe | true | ebdf9ecddc144f2cd6ccaf0e0098ddb7_123_Ba2Ge1Pd1Br1 |
[
"Ba",
"Cd",
"Mg",
"Ni"
] | 5 | A2BCD | Ba2CdMgNi | Ba2 Mg1 Cd1 Ni1 | 4 | [
1,
1,
1
] | 3 | [
[
5.96475831,
0,
0
],
[
0,
5.96475831,
0
],
[
0,
0,
5.11253957
]
] | agm001647329 | [
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0,
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[
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[
0,
2.982379155,
0
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[
2.982379155,
0,
0
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ni", "attached"... | [
"Ni",
"Mg",
"Ba",
"Ba",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
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0,
0
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[
0,
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0
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[
0,
0,
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] | -12.211657 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0 | 3.751178 | pbe | true | 9454a4d45d9e21e714e00c29337f0ff9_123_Ba2Mg1Cd1Ni1 |
[
"Ba",
"Cd",
"Ru",
"Si"
] | 5 | A2BCD | BaCdRu2Si | Ba1 Cd1 Si1 Ru2 | 4 | [
1,
1,
1
] | 3 | [
[
5.02673454,
0,
0
],
[
0,
5.94226376,
0
],
[
0,
0,
5.02673454
]
] | agm001602960 | [
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0,
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2.51336727,
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0
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[
2.51336727,
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2.51336727
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[
0,
0,
0
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[
0,
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ru", "attached"... | [
"Ru",
"Ru",
"Si",
"Ba",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
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0,
0
],
[
0,
1.1929278,
0
],
[
0,
0,
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] | -15.15665 | [
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0.526,
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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
]
] | 0.754943 | 6.901468 | pbe | true | 6aeba587c570aee9006a7498eb9b7b66_123_Ba1Cd1Si1Ru2 |
[
"Ba",
"Cd",
"Pd",
"Si"
] | 18 | A12B3C2D | Ba2CdPd12Si3 | Ba2 Cd1 Si3 Pd12 | 4 | [
1,
1,
1
] | 3 | [
[
7.70199858,
-0.50737888,
-0.35987895
],
[
3.36246122,
6.94781045,
-0.35987895
],
[
3.36246122,
1.95723079,
6.67613889
]
] | agm004496036 | [
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[
1.68123061,
3.473905225,
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[
1.6812306... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Cd", "attached"... | [
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"Pd",
"Pd",
"Pd",
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] | 2023-11-16 06:57:59 | [
0.1111111111111111,
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] | [
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[
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[
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] | -88.431877 | [
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0,
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] | [
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[
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[
0.00199595,
0.00116181,... | -0.000003 | 6.174109 | pbe | true | 694784fda467388f8fc602c5a47a2eea_166_Ba2Cd1Si3Pd12 |