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
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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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] | 1.455023 | 6.002853 | pbe | true | db5a7d80b0dacd8019985745aa4bbe05_123_Ce1Th2Fe1 |
[
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1,
1,
1
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0.001777... | 0 | 0 | pbe | true | 8caa22e88b5285b61c51aa51955a31b9_15_Rb2Tm2Mo4O16 |
[
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-0.003531... | 30.123 | 4.541852 | pbe | true | f6864b7cb4c77112c2ec4fb2a1c2b37a_1_Si2Sb2Mo13O28 |
[
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1
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0
]
] | -0.000004 | 1.534616 | pbe | true | 8dba7ed05993f16a0ba866c6634e1bb6_139_Zn4P1 |
[
"Ce",
"Gd",
"Zr"
] | 4 | A2BC | CeGd2Zr | Ce1 Gd2 Zr1 | 3 | [
1,
1,
1
] | 3 | [
[
3.39031807,
0,
0
],
[
0,
3.39031807,
0
],
[
0,
0,
10.00673283
]
] | agm001158981 | [
[
0,
0,
7.34806930143136
],
[
0,
0,
2.65866352856864
],
[
1.695159035,
1.695159035,
5.003366415
],
[
1.695159035,
1.695159035,
0
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}] | [
"Gd",
"Gd",
"Zr",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.4434884,
0,
0
],
[
0,
1.4434884,
0
],
[
0,
0,
1.5354698
]
] | -42.162883 | [
7.084,
7.084,
-0.118,
-0.771
] | [
[
0,
0,
-0.00346337
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[
0,
0,
0.00346337
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 13.310285 | 8.617096 | pbe | true | 76913a1bec1908702c8bc7fa78a75a79_123_Ce1Gd2Zr1 |
[
"Mo",
"Pa",
"Ru",
"Si"
] | 5 | A2BCD | MoPaRuSi2 | Pa1 Si2 Mo1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.20156049,
0,
0
],
[
0,
4.20156049,
0
],
[
-2.10078025,
-2.10078024,
4.88575437
]
] | agm005018292 | [
[
0,
0,
0
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[
2.1007802437746372,
2.100780246225364,
1.1973649172776115
],
[
-3.774636505825494e-9,
3.774636648294017e-9,
3.688389452722388
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[
2.1007802425,
2.4999999848063226e-9,
2.442877185
],
[
-2.4999999848063226e-9,
2.1007802475000004,
... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"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"]}] | [
"Pa",
"Si",
"Si",
"Mo",
"Ru"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
4.290715,
0,
0
],
[
0,
4.290715,
0
],
[
0,
0,
4.426633
]
] | -43.147527 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
0.00006545
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000035 | 7.093238 | pbe | true | 2efae2e24df70b37379d2fb42722f539_119_Pa1Si2Mo1Ru1 |
[
"Bi",
"H",
"Mo"
] | 10 | A2B2C | Bi2H2Mo | Bi4 Mo2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
7.91075622,
0,
0
],
[
0,
7.91075622,
0
],
[
0,
0,
3.03051043
]
] | agm002982278 | [
[
0.2711843621694612,
4.22656247216946,
1.515255215
],
[
4.22656247216946,
7.639571857830539,
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],
[
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[
3.6841937478305384,
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1.515255215
],
[
0,
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[... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"H",
"H",
"H",
"H",
"Mo",
"Mo",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
8.445512,
0,
0
],
[
0,
8.445512,
0
],
[
0,
0,
2.3303626
]
] | -44.561202 | [
0,
0,
0,
0,
0.003,
-0.003,
-0.001,
0.001,
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0.001
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[
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[
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0
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[
0.02330276,
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[
0.02330276,
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[
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0
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[
0,
0,
0
],
[
-0.00087826,
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0
],
[
-0.00087826... | 0 | 5.037413 | pbe | true | 673d619a859364c51de4d53b16731c82_127_Bi4Mo2H4 |
[
"Ce",
"Ge",
"Ru"
] | 4 | A2BC | CeGeRu2 | Ce1 Ge1 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
3.14058767,
0,
0
],
[
0,
3.14058767,
0
],
[
0,
0,
6.87090137
]
] | agm001113449 | [
[
0,
0,
5.4618918098653335
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[
0,
0,
1.409009560134667
],
[
1.570293835,
1.570293835,
0
],
[
1.570293835,
1.570293835,
3.435450685
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"Ru",
"Ge",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
4.244278,
0,
0
],
[
0,
4.244278,
0
],
[
0,
0,
3.8532722
]
] | -30.045906 | [
0,
0,
0,
0
] | [
[
0,
0,
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],
[
0,
0,
0.00279399
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000269 | 2.99 | pbe | true | 4a987a3bd1892c13be3025f96adf8e32_123_Ce1Ge1Ru2 |
[
"Pb",
"Re"
] | 5 | A4B | PbRe4 | Re4 Pb1 | 2 | [
1,
1,
1
] | 3 | [
[
4.83320949,
0,
0
],
[
0,
4.83320949,
0
],
[
0,
0,
4.83320949
]
] | agm006186791 | [
[
2.416604745,
2.416604745,
2.416604745
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[
0,
0,
0
],
[
2.416604745,
0,
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[
0,
2.416604745,
2.416604745
],
[
2.416604745,
2.416604745,
0
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Pb",
"Re",
"Re",
"Re",
"Re"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
10.036186,
0,
0
],
[
0,
10.036186,
0
],
[
0,
0,
10.036186
]
] | -34.846463 | [
-0.002,
2.145,
-0.54,
-0.54,
-0.54
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.639648 | 6.20708 | pbe | true | 82ad77d6df6dd0f5773a0e56593d6070_221_Re4Pb1 |
[
"Re",
"Ti",
"V"
] | 4 | A2BC | Re2TiV | Ti1 V1 Re2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.07467366,
3.07467366
],
[
3.07467366,
0,
3.07467366
],
[
3.07467366,
3.07467366,
0
]
] | agm002746959 | [
[
1.53733683,
1.53733683,
1.53733683
],
[
4.61201049,
4.61201049,
4.61201049
],
[
3.07467366,
3.07467366,
3.07467366
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Re",
"Re",
"V",
"Ti"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
8.374336,
0,
0
],
[
0,
8.374336,
0
],
[
0,
0,
8.374336
]
] | -43.477327 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000018 | 2.978766 | pbe | true | 13d42b0c297035dbaca6c447ab2f9f2e_225_Ti1V1Re2 |
[
"Mo",
"S",
"Te",
"W"
] | 12 | A6B3C2D | Mo3S6Te2W | Te2 Mo3 W1 S6 | 4 | [
1,
1,
1
] | 3 | [
[
3.27237343,
0,
0
],
[
-1.63618671,
2.83395852,
0
],
[
0,
0,
31.62205627
]
] | agm003278183 | [
[
-0.0000016328533799645088,
1.88930662465284,
7.2217541394205425
],
[
-0.0000016328533799645088,
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11.081560984749943
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[
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1.88930662465284,
30.13574436481608
],
[
-0.0000016328533799645088,
1.88930662465284,
16.... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Te",
"Te",
"Mo",
"Mo",
"Mo",
"W",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.16666666666666666,
0.08333333333333333
] | [
[
0.84652126,
0,
0
],
[
0,
0.84652126,
0
],
[
0,
0,
0.6609522
]
] | -84.340421 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
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[
0,
0,
0.00547259
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[
0,
0,
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[
0,
0,
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[
0,
0,
0.00308877
],
[
0,
0,
0.00548842
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[
0,
0,
0.00389386
],
[
0,... | 0 | 0.874968 | pbe | true | d55094003ac75e6eb42d72909d731f63_156_Te2Mo3W1S6 |
[
"Mo",
"Se",
"Si",
"Ta"
] | 42 | A10B8C2D | MoSe8Si2Ta10 | Ta20 Si4 Mo2 Se16 | 4 | [
1,
1,
1
] | 3 | [
[
3.49060145,
0,
0
],
[
0,
11.98233887,
0
],
[
0,
0,
19.48953169
]
] | agm003248465 | [
[
0,
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4.170248376348455
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[
0,
7.89407915906882,
15.319283313651544
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[
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13.915014221348455
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[
1.745300725,
10.07942914593118,
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],
[
0,
6.756180781744652,
2.2018216570744... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"... | 2023-11-16 06:57:59 | [
0.047619047619047616,
0.38095238095238093,
0.09523809523809523,
0.47619047619047616
] | [
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2.8833494,
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0
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[
0,
3.1321316,
0
],
[
0,
0,
3.0601072
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] | -364.335123 | [
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0,
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0,
0,
0,
0,
0,
0,
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] | [
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[
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[
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[
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[
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[
0,
0.00388622,
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[
0,
0.00388622,
... | -0.000013 | 13.410168 | pbe | true | ced9bc3a695fcaacce05b8b0223d440f_58_Ta20Si4Mo2Se16 |
[
"Ac",
"Be",
"Tc"
] | 3 | ABC | AcBeTc | Ac1 Be1 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.180324,
3.180324
],
[
3.180324,
0,
3.180324
],
[
3.180324,
3.180324,
0
]
] | oqmd-4185967 | [
[
1.5901600000000014,
1.5901600000000014,
1.5901600000000014
],
[
0,
0,
0
],
[
4.770489999999998,
4.770489999999998,
4.770489999999998
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Ac",
"Be",
"Tc"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.86101,
0,
0
],
[
0,
0.86101,
0
],
[
0,
0,
0.86101
]
] | -16.0846 | [
-0.016,
-0.04,
0.622
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.548135 | null | pbe | true | e2009bf41b32047cd28df9c999e9faad_216_Ac1Be1Tc1 |
[
"Bi",
"Hf",
"Pu"
] | 20 | A3BC | Bi3HfPu | Pu4 Hf4 Bi12 | 3 | [
1,
1,
1
] | 3 | [
[
6.52483676,
0,
0
],
[
0,
6.64908539,
0
],
[
0,
0,
13.41268563
]
] | agm003718587 | [
[
4.8936275700000005,
3.2591771988022575,
9.179384923988474
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[
1.63120919,
3.3899081911977422,
4.233300706011527
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[
4.8936275700000005,
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4.233300706011527
],
[
1.63120919,
0.0653654961977425,
9.179384923988474
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[
3.26241838,... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.7028067,
0,
0
],
[
0,
1.5051768,
0
],
[
0,
0,
1.7942609
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] | -148.255843 | [
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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
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[
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1
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[
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0.00036348
],
[
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0.00094757,
-0.00647203
]
] | -0.000003 | 2.953904 | pbe | true | b4e8c5bed686339a050c7506f8d1f771_1_Ga1Ag1Pb2Se1 |
[
"Bi",
"Ho",
"Ru"
] | 14 | A4B2C | Bi2Ho4Ru | Ho8 Bi4 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
4.35140212,
0,
0
],
[
0,
7.94361443,
0
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[
0,
0,
12.14962275
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] | agm003443970 | [
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[
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
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"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Bi",
"Bi",
"Bi",
"Bi",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
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[
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0.00040304,
0.0... | 0.000048 | 8.362505 | pbe | true | a1e61d5fb8f606cd1056a7004841c4b0_55_Ho8Bi4Ru2 |
[
"Bi",
"Ho",
"Tl"
] | 4 | A2BC | BiHoTl2 | Ho1 Tl2 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.85782949,
0,
0
],
[
0,
4.83142106,
0
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[
0,
0,
4.83142106
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] | agm001208916 | [
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[
2.428914745,
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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": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Tl",
"Tl",
"Bi",
"Ho"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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[
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] | -14.288914 | [
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[
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[
0,
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[
0,
0,
0
]
] | -0.000002 | 1.955401 | pbe | true | 3cff9da81f9d2a5fd534d006fb8af066_123_Ho1Tl2Bi1 |
[
"Ag",
"In",
"Rb",
"Sn"
] | 6 | A2B2CD | Ag2In2RbSn | Rb1 In2 Ag2 Sn1 | 4 | [
1,
1,
1
] | 3 | [
[
5.32347969,
0,
0
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[
0,
5.32347969,
0
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[
0,
0,
7.0140664
]
] | agm004749102 | [
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Rb",
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"In",
"Ag",
"Ag",
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] | 2023-11-16 06:57:59 | [
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[
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] | -15.55124 | [
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[
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[
0,
0,
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[
0,
0,
0
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] | -0 | 2.124194 | pbe | true | 30b40223b547a7f16cdc00df97deacfa_123_Rb1In2Ag2Sn1 |
[
"Bi",
"Ho",
"Tm"
] | 4 | A2BC | BiHoTm2 | Ho1 Tm2 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
3.51115241,
0,
0
],
[
1.75557621,
3.04074719,
0
],
[
1.75557621,
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11.86234892
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] | agm001975851 | [
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[
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[
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Tm",
"Bi",
"Ho"
] | 2023-11-16 06:57:59 | [
0.25,
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0.5
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[
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[
0,
2.0393963,
0
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[
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0,
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] | -17.249639 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | -0.000021 | 4.016653 | pbe | true | 0c988b62334108bafe79beab4c86568d_166_Ho1Tm2Bi1 |
[
"Bi",
"Ho",
"Tm"
] | 20 | A12B7C | BiHo12Tm7 | Ho12 Tm7 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
8.28916042,
1.72822468,
-1.20083092
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[
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8.31528007,
-1.20082202
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[
1.15143246,
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]
] | agm005809802 | [
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4.955985559164969,
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[
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... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
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"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Bi"
] | 2023-11-16 06:57:59 | [
0.05,
0.6,
0.35
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[
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[
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[
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[
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-0.001476... | 0.000024 | 34.93182 | pbe | true | 222ef49822d1c3fa54b495aef1f15b48_148_Ho12Tm7Bi1 |
[
"N",
"Nd",
"Se",
"Sn"
] | 10 | A6B2CD | NNd6SeSn2 | Nd6 Sn2 Se1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
7.44129083,
0,
0
],
[
3.72064542,
6.4443469,
0
],
[
3.72064542,
2.14811563,
6.07578852
]
] | agm002292998 | [
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6.302192939629804,
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[
9.178504603769754,
3.293250426517818,
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1.6194651575485355
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[
5.704077066230244,
3.293250426517818,
4.456323362451464
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[
... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "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"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Sn",
"Sn",
"Se",
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] | 2023-11-16 06:57:59 | [
0.1,
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0.1,
0.2
] | [
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[
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[
0,
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] | -56.988426 | [
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[
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[
-0.00194512,
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[
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0.00224603,
0.001588... | 0.000004 | 6.976146 | pbe | true | b335e73c9e5bf3d28db36b873a17e722_225_Nd6Sn2Se1N1 |
[
"Al",
"Co",
"Si",
"Th"
] | 6 | A2B2CD | Al2Co2SiTh | Th1 Al2 Co2 Si1 | 4 | [
1,
1,
1
] | 3 | [
[
4.26018714,
0,
0
],
[
0,
4.26018714,
0
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[
0,
0,
5.67885737
]
] | agm004748736 | [
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0,
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[
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[
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[
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[
0,
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[
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Th",
"Al",
"Al",
"Co",
"Co",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
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[
0,
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],
[
0,
0,
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]
] | -36.735496 | [
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[
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.933749 | 6.161942 | pbe | true | b3194e985caaab86683888cf77797fcd_123_Th1Al2Co2Si1 |
[
"Au",
"La",
"Zn"
] | 11 | A6B4C | Au4LaZn6 | La1 Zn6 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
4.24627825,
0,
0
],
[
0,
6.47513996,
-3.73842385
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[
0,
0.00000298,
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]
] | agm006099749 | [
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[
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[
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[
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5.97171998746803,
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[
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1... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"La",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
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[
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[
0,
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[
0,
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] | -29.937076 | [
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[
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[
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0.00111446
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[
0,
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[
0,
-0.0... | 0 | 5.841421 | pbe | true | 63018deaf9fb81c6b5329a645df759cd_187_La1Zn6Au4 |
[
"Mo",
"N",
"Sn"
] | 8 | A2BC | MoN2Sn | Sn2 Mo2 N4 | 3 | [
1,
1,
1
] | 3 | [
[
5.41765767,
0,
0
],
[
0,
5.41765767,
0
],
[
2.70882884,
2.70882884,
4.68232009
]
] | agm002857582 | [
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0
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[
3.3709947311278956,
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1.1705800225
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[
2.046662941372... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Mo",
"Mo",
"Sn",
"Sn",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0,
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[
0,
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[
0,
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] | -61.713927 | [
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[
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[
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[
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[
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0,
0
],
[
0,
-0.01450013,
0
],
[
0,
0.01450013,
0
]
] | 0 | 3.459288 | pbe | true | c15a6d38b8f940978a12b676df043fa4_122_Sn2Mo2N4 |
[
"N",
"Nd",
"Sm",
"Zn"
] | 5 | A2BCD | NNd2SmZn | Nd2 Sm1 Zn1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.99969485,
0,
-1e-8
],
[
1.7e-7,
4.99971969,
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],
[
8e-8,
0.00017443,
4.89814359
]
] | agm004989290 | [
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[
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1,
1,
1
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[
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[
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1,
1
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[
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1
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[
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[
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1,
1,
1
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[
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[
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[
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[
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] | agm005621375 | [
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Mg",
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] | 2023-11-16 06:57:59 | [
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[
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[
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0
]
] | 0 | 0.713054 | pbe | true | b5d4cb2598f52f90162da999654fbf54_47_Mg1Pd1Au1 |
[
"B",
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1,
1,
1
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[
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2.919658406
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[
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[
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[
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"Tc"
] | 2024-11-01 00:00:00 | [
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[
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[
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[
0,
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] | 1.10199 | null | pbe | true | 167fb6635f08e2c0c824d3acebc11c02_216_Cd1Tc1B1 |
[
"N",
"O",
"Pr",
"Tl"
] | 20 | A6B2CD | N2O6PrTl | Pr2 Tl2 N4 O12 | 4 | [
1,
1,
1
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[
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[
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] | 2023-11-16 06:57:59 | [
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[
-0.00... | 4.009797 | 0.64164 | pbe | true | 47c4fded3874841f2d87798e6ea043bb_15_Pr2Tl2N4O12 |
[
"B",
"Cd",
"Te"
] | 3 | ABC | BCdTe | B1 Cd1 Te1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.365333,
3.365333
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[
3.365333,
0,
3.365333
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[
3.365333,
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] | oqmd-3228482 | [
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[
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] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"B",
"Cd",
"Te"
] | 2024-11-01 00:00:00 | [
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[
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[
0,
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[
0,
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0
]
] | null | null | pbe | true | 2b6b3c2ac7d615a5caa466648766e764_216_Cd1B1Te1 |
[
"Sn",
"Sr",
"V"
] | 4 | A2BC | Sn2SrV | Sr1 V1 Sn2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.70026592,
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[
3.70026592,
0,
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[
3.70026592,
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] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Sr",
"Sn",
"Sn",
"V"
] | 2023-11-16 06:57:59 | [
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0.25,
0.25
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[
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[
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[
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[
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[
0,
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0
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] | 3.23183 | 1.863145 | pbe | true | a82dc4f3469b9ff741007411ed127a7e_225_Sr1V1Sn2 |
[
"B",
"Ir",
"Zr"
] | 31 | A15B12C4 | B15Ir12Zr4 | Zr4 B15 Ir12 | 3 | [
1,
1,
1
] | 3 | [
[
3.54760849,
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0.00092114
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[
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[
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"Ir",
"Ir",
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] | 2023-11-16 06:57:59 | [
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[... | 0 | 5.707327 | pbe | true | 0cbc9199a44b7e3e3960698446260019_2_Zr4B15Ir12 |
[
"N",
"O",
"Rb",
"Tm"
] | 20 | A6B2CD | N2O6RbTm | Rb2 Tm2 N4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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[
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[
0.9794653631766... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
-0.... | 4.005546 | 2.90713 | pbe | true | 43e78467b077d5671cb2292f01a8edeb_15_Rb2Tm2N4O12 |
[
"N",
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] | 42 | A14B4C2D | N4O14Rb2U | N8 O28 Rb4 U2 | 4 | [
1,
1,
1
] | 3 | [
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0,
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[
0,
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0
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[
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] | mp-561966 | [
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[
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] | 2014-03-08 05:27:58 | [
0.19047619047619047,
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0,
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0
] | [] | 0 | -0.592506 | pbe | true | 0983a06611f14bd412809399137dc0a2_14_Rb4U2N8O28 |
[
"Ce",
"H",
"Pu"
] | 4 | A2BC | CeH2Pu | Ce1 Pu1 H2 | 3 | [
1,
1,
1
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[
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0,
0
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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": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Ce",
"Pu",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
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[
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] | -27.759291 | [
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[
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[
0,
0,
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[
0,
0,
0.00348736
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] | 6.4542 | 7.469345 | pbe | true | 33ac1f0126aa01179e6a93a582bd4e80_160_Ce1Pu1H2 |
[
"Ce",
"Hf",
"Se"
] | 4 | A2BC | CeHfSe2 | Ce1 Hf1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
3.69687024,
0,
0
],
[
1.84843512,
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0
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[
1.84843512,
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] | agm001943439 | [
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