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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Hf",
"Pt",
"Sn"
] | 12 | ABC | HfPtSn | Hf4 Sn4 Pt4 | 3 | [
1,
1,
1
] | 3 | [
[
4.26994708,
0,
0
],
[
0,
6.95315768,
0
],
[
0,
0,
8.00892039
]
] | agm002189082 | [
[
3.2024603099999998,
3.2843172855850504,
5.698230087425714
],
[
1.06748677,
0.1922615544149496,
1.6937698924257139
],
[
3.2024603099999998,
6.760896125585051,
6.315150497574286
],
[
1.06748677,
3.6688403944149504,
2.310690302574286
],
[
1.06748677,
1.6218360578227864,
7.173343318574989
],
[
1.06748677,
5.098414897822787,
4.8400372664250115
],
[
3.2024603099999998,
5.331321622177214,
0.835577071425012
],
[
3.2024603099999998,
1.8547427821772138,
3.168883123574988
],
[
1.06748677,
4.3812287371876915,
7.438717374002764
],
[
1.06748677,
0.9046498971876912,
4.574663210997236
],
[
3.2024603099999998,
6.048507782812309,
3.434257179002764
],
[
3.2024603099999998,
2.571928942812309,
0.5702030159972361
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Sn",
"Sn",
"Sn",
"Sn",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
5.648839,
0,
0
],
[
0,
5.6220107,
0
],
[
0,
0,
4.983633
]
] | -87.621665 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00427027,
0.00250903
],
[
0,
-0.00427027,
0.00250903
],
[
0,
0.00427027,
-0.00250903
],
[
0,
-0.00427027,
-0.00250903
],
[
0,
-0.00123,
0.0031178
],
[
0,
-0.00123,
-0.0031178
],
[
0,
0.00123,
-0.0031178
],
[
0,
0.00123,
0.0031178
],
[
0,
-0.00447022,
-0.00012432
],
[
0,
-0.00447022,
0.00012432
],
[
0,
0.00447022,
-0.00012432
],
[
0,
0.00447022,
0.00012432
]
] | 0 | 2.813273 | pbe | true | ca696b8bbffdbae2aabab5994f4badc8_62_Hf4Sn4Pt4 |
[
"Hf",
"Rh",
"Te"
] | 4 | A2BC | HfRhTe2 | Hf1 Te2 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
2.08348795,
0,
9.0148683
],
[
-1.04174398,
1.8043535,
9.0148683
],
[
-1.04174398,
-1.8043535,
9.0148683
]
] | agm002779089 | [
[
0,
0,
0
],
[
-9.05888073738462e-9,
-8.711010785702911e-17,
24.499385207219593
],
[
-9.411191873835678e-10,
1.128240397800795e-18,
2.545219692780408
],
[
-4.999999969612645e-9,
0,
13.52230245
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Te",
"Te",
"Hf"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.1546915,
0,
0
],
[
0,
3.1546915,
0
],
[
0,
0,
6.663573
]
] | -23.770178 | [
0.573,
0.005,
0.005,
0.025
] | [
[
0,
0,
0
],
[
0,
0,
-0.00963265
],
[
0,
0,
0.00963265
],
[
0,
0,
0
]
] | 0.635997 | 4.087301 | pbe | true | 5a7e40b1f4c94b0cdfdfaabf010cf046_166_Hf1Te2Rh1 |
[
"Hf",
"Ru",
"Sb"
] | 4 | A2BC | HfRu2Sb | Hf1 Sb1 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
3.48620777,
0,
0
],
[
0,
4.40717659,
0
],
[
0,
0,
4.40717659
]
] | agm001221741 | [
[
1.743103885,
0,
0
],
[
1.743103885,
2.203588295,
2.203588295
],
[
0,
0,
2.203588295
],
[
0,
2.203588295,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Sb",
"Hf",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.6613817,
0,
0
],
[
0,
5.8130364,
0
],
[
0,
0,
5.8130364
]
] | -34.488012 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 1.52496 | pbe | true | 1cc923cfcd70b7983ceb1f534dfaf709_123_Hf1Sb1Ru2 |
[
"Hf",
"S",
"Sc"
] | 11 | A7B2C2 | Hf2S7Sc2 | Hf2 Sc2 S7 | 3 | [
1,
1,
1
] | 3 | [
[
3.65427415,
0,
0
],
[
1.82713708,
7.86378137,
-0.01248444
],
[
1.82713708,
3.7175422,
6.92958103
]
] | agm003320519 | [
[
5.481411232567779,
9.13078448613822,
4.621417526350706
],
[
1.8271370774322206,
3.1831281318350717,
1.0691021767121212
],
[
1.8271370800000002,
6.999334992201295,
1.4348617221325068
],
[
3.654274155,
5.032139462202068,
4.728545371729107
],
[
3.654274151830792,
1.670116196179404,
2.020119946256704
],
[
5.4814112497188265,
6.578238489423542,
5.94783591048063
],
[
3.654274155,
3.771715302499552,
6.838878779395167
],
[
3.6542741356287327,
4.9344087526951705,
1.998595171358702
],
[
3.6542741743712672,
7.4820605521369785,
3.5202134447721862
],
[
3.654274158169208,
9.010841089532388,
6.40446365455878
],
[
1.8271370602811736,
3.22554827387508,
3.945397940664315
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Hf",
"Hf",
"Sc",
"Sc",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] | [
[
0.44186473,
0,
0
],
[
0,
0.6264197,
0.02630688
],
[
0,
0.02630688,
0.5980861
]
] | -78.643852 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00040531,
-0.00011835
],
[
0,
0.00029638,
0.00030074
],
[
0,
-0.00010387,
0.0001739
],
[
0,
-0.00067528,
0.00113063
],
[
0,
0.00113202,
-0.0019495
],
[
0,
-0.0007497,
0.00158598
],
[
0,
0.00004827,
-0.00008082
],
[
0,
0.00070379,
0.00005838
],
[
0,
-0.0003851,
-0.00059197
],
[
0,
0.0011797,
-0.00192103
],
[
0,
-0.00104092,
0.00141205
]
] | 0 | 0.397235 | pbe | true | 4fe4bb6c01ace72a6be0af0f6908ecd7_44_Hf2Sc2S7 |
[
"Hf",
"Sc",
"Zr"
] | 5 | A3BC | HfScZr3 | Hf1 Zr3 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
4.99911654,
0,
0
],
[
0,
4.99911654,
0
],
[
0,
0,
4.99911654
]
] | agm002594572 | [
[
0,
0,
0
],
[
2.49955827,
2.49955827,
2.49955827
],
[
0,
2.49955827,
0
],
[
0,
0,
2.49955827
],
[
2.49955827,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Hf",
"Zr",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
4.656556,
0,
0
],
[
0,
4.656556,
0
],
[
0,
0,
4.656556
]
] | -36.537012 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000021 | 10.985175 | pbe | true | 8c14e4da2b3448eb0eaaab75f8b07921_221_Hf1Zr3Sc1 |
[
"Hf",
"Se",
"Sm"
] | 4 | A2BC | HfSeSm2 | Sm2 Hf1 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
3.6437275,
0,
0
],
[
1.82186375,
3.15556058,
0
],
[
1.82186375,
1.05185352,
10.06593695
]
] | agm002000901 | [
[
0,
0,
0
],
[
3.6437275,
2.10370705,
5.032968475
],
[
1.8218655900823875,
1.0518545844140907,
6.982697178686115
],
[
5.465589409917612,
3.1555595155859093,
3.0832397713138846
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Hf",
"Se",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4304525,
0,
0
],
[
0,
1.4304525,
0
],
[
0,
0,
1.1970114
]
] | -23.89845 | [
0.62,
-0.002,
0.126,
0.126
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00216767
],
[
0,
0,
-0.00216767
]
] | 1.304094 | 3.75106 | pbe | true | ac8e6cf5f0e94381a721cfd707e6856b_166_Sm2Hf1Se1 |
[
"Hf",
"Se",
"U"
] | 8 | A5B2C | HfSe5U2 | Hf1 U2 Se5 | 3 | [
1,
1,
1
] | 3 | [
[
4.71030997,
0.0000031,
-0.00000311
],
[
0.00000312,
6.90354479,
0
],
[
-0.00000414,
0,
6.90354479
]
] | agm005978747 | [
[
0,
0,
0
],
[
2.355156545,
3.451773945,
-0.000001555
],
[
2.355152915,
0.00000155,
3.45177084
],
[
-7.435637718e-7,
5.032574316512391,
5.032574316512391
],
[
-0.0000021724244934,
1.870970473487609,
5.032574316512391
],
[
4.710311122424493,
5.032577416512391,
1.870967363487609
],
[
2.355154985,
0.00000155,
-0.000001555
],
[
4.710309693563771,
1.870973573487609,
1.870967363487609
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"Hf",
"U",
"U",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.125,
0.625,
0.25
] | [
[
1.9191747,
0.00000216,
-0.00000246
],
[
0.00000216,
1.9892952,
0
],
[
-0.00000246,
0,
1.9892952
]
] | -54.698661 | [
0.048,
2.94,
2.94,
-0.059,
-0.059,
-0.059,
-0.022,
-0.059
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00457027,
0.00457027
],
[
0,
-0.00457027,
0.00457027
],
[
0,
0.00457027,
-0.00457027
],
[
0,
0,
0
],
[
0,
-0.00457027,
-0.00457027
]
] | 6.064867 | 8.420602 | pbe | true | 3943cbd105fa3c1afcabf77b7f55a4cb_123_Hf1U2Se5 |
[
"Hf",
"Sm",
"Y"
] | 4 | A2BC | HfSm2Y | Sm2 Y1 Hf1 | 3 | [
1,
1,
1
] | 3 | [
[
4.02458664,
0,
0
],
[
0,
4.02458664,
0
],
[
0,
0,
7.35681166
]
] | agm001124143 | [
[
2.01229332,
2.01229332,
3.67840583
],
[
2.01229332,
2.01229332,
0
],
[
0,
0,
5.724819598693811
],
[
0,
0,
1.6319920613061891
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Hf",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.0990584,
0,
0
],
[
0,
2.0990584,
0
],
[
0,
0,
2.025848
]
] | -25.001495 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00473674
],
[
0,
0,
-0.00473674
]
] | -0.000005 | 5.414389 | pbe | true | 0f1157b2823ed714c5cf7b12387a1c1b_123_Sm2Y1Hf1 |
[
"Hf",
"Sn",
"Tb"
] | 6 | ABC | HfSnTb | Tb2 Hf2 Sn2 | 3 | [
1,
1,
1
] | 3 | [
[
4.36414274,
0,
0
],
[
0,
4.36414274,
0
],
[
0,
0,
8.20627375
]
] | agm003601706 | [
[
0,
2.18207137,
6.875905885058687
],
[
2.18207137,
0,
1.3303678649413124
],
[
2.18207137,
2.18207137,
4.103136875
],
[
0,
0,
4.103136875
],
[
0,
2.18207137,
1.9256623694868247
],
[
2.18207137,
0,
6.280611380513174
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Tb",
"Tb",
"Hf",
"Hf",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.4221473,
0,
0
],
[
0,
2.4221473,
0
],
[
0,
0,
2.3568702
]
] | -40.342131 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00031166
],
[
0,
0,
-0.00031166
],
[
0,
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[
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[
0,
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[
0,
0,
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]
] | 0 | 4.849168 | pbe | true | cc19ff72141eb26444e1b3f5dfe450a4_129_Tb2Hf2Sn2 |
[
"Hf",
"Sn",
"Tc"
] | 11 | A8B2C | Hf8SnTc2 | Hf8 Tc2 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
5.1031567,
-0.16245875,
-0.24383924
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[
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[
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] | agm003535368 | [
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
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"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
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"Tc",
"Sn"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
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[
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] | 0.000033 | 11.863347 | pbe | true | afb74f437a8d49d08071f9a78f370243_12_Hf8Tc2Sn1 |
[
"Hf",
"Tc",
"Ti"
] | 4 | A2BC | HfTcTi2 | Hf1 Ti2 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
4.77983739,
0,
0
],
[
0,
3.82135003,
0
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[
0,
0,
3.82135003
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] | agm001228443 | [
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[
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Hf",
"Tc",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -36.40491 | [
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[
0,
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[
0,
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]
] | 1.14949 | 5.06296 | pbe | true | af668c897216a370e803dc6e3a95592e_123_Hf1Ti2Tc1 |
[
"Hf",
"Tc",
"Zr"
] | 7 | A4B2C | HfTc4Zr2 | Hf1 Zr2 Tc4 | 3 | [
1,
1,
1
] | 3 | [
[
5.23373348,
-0.03057877,
-1.8604573
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[
-2.61755769,
4.54317101,
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],
[
-0.01761759,
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5.55454461
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] | agm006062576 | [
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Hf",
"Zr",
"Zr",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
[
6.6412487,
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[
0.1027315,
6.522133,
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],
[
0.08357656,
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] | -66.630496 | [
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[
0,
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[
0,
0,
0
]
] | -0.00148 | 9.623466 | pbe | true | 56cbda486f9014a8c19952e37cf244c0_139_Hf1Zr2Tc4 |
[
"Hf",
"Te",
"Zn"
] | 5 | A3BC | HfTe3Zn | Hf1 Zn1 Te3 | 3 | [
1,
1,
1
] | 3 | [
[
5.18417502,
0,
0
],
[
0,
5.18417502,
0
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[
0,
0,
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] | agm002628815 | [
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Te",
"Te",
"Te",
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] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
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[
0,
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[
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] | -18.071051 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | 0 | 3.794424 | pbe | true | 8388268f7bf38228e1b6773715831fd1_221_Hf1Zn1Te3 |
[
"Hf",
"Ti",
"Tl"
] | 8 | A5B2C | HfTi5Tl2 | Hf1 Ti5 Tl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.06710068,
0,
0
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[
1.53355034,
7.25894058,
-0.33466014
],
[
1.53355034,
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] | agm003480225 | [
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[
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Hf",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Tl",
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] | 2023-11-16 06:57:59 | [
0.125,
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0.25
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[
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[
0,
5.1409082,
0.03199425
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[
0,
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] | -53.0361 | [
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0.508,
0.508,
0.508,
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0.006,
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[
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0,
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[
0,
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] | 2.579759 | 12.081975 | pbe | true | 3c013858fcda6d315760fc370eb2c75c_71_Hf1Ti5Tl2 |
[
"Hf",
"Tl",
"Zn"
] | 5 | A3BC | HfTl3Zn | Hf1 Tl3 Zn1 | 3 | [
1,
1,
1
] | 3 | [
[
5.70749665,
0,
0
],
[
0,
5.70749665,
0
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[
0,
0,
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] | agm002627381 | [
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[
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Tl",
"Tl",
"Tl",
"Hf",
"Zn"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
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[
0,
3.2099555,
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[
0,
0,
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] | -14.819556 | [
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[
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[
0,
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[
0,
0,
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[
0,
0,
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] | 0 | 4.255012 | pbe | true | 3a7f0ec95e4514fd07b49dabc68827b6_221_Hf1Tl3Zn1 |
[
"Hf",
"V",
"Zr"
] | 4 | A2BC | Hf2VZr | Hf2 Zr1 V1 | 3 | [
1,
1,
1
] | 3 | [
[
3.31214219,
0,
0
],
[
0,
3.31214219,
0
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[
0,
0,
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] | agm001156425 | [
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Hf",
"Hf",
"Zr",
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] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
0,
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0
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[
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] | -37.109741 | [
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1.54
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 2.290716 | 6.429198 | pbe | true | 5ea67080eb51d3a2710b46e1f57054df_123_Hf2Zr1V1 |
[
"Hg",
"Ho",
"Li"
] | 18 | A5B3C | Hg5Ho3Li | Li2 Ho6 Hg10 | 3 | [
1,
1,
1
] | 3 | [
[
6.18891009,
0,
0
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[
0,
7.77205747,
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[
0,
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
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"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
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] | 2023-11-16 06:57:59 | [
0.5555555555555556,
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[
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[
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[
0,
2e-8,
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[
0,
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] | 0 | 13.126491 | pbe | true | 2e49b5daf7c8f14a224e88aeb53c1c27_193_Li2Ho6Hg10 |
[
"Hg",
"Ho",
"Mg"
] | 12 | A3B2C | Hg3HoMg2 | Ho2 Mg4 Hg6 | 3 | [
1,
1,
1
] | 3 | [
[
5.02982326,
0,
0
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[
-2.51491213,
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0
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[
0,
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12.33610373
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] | agm005725764 | [
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[
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[
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1,
1,
1
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[
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1
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] | -0.000002 | 19.999388 | pbe | true | ce2ab1646c5a07637a7d83a727025ff8_204_Ho12Hg1Rh6 |
[
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1,
1,
1
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] | -0.000002 | 10.160058 | pbe | true | 302aac0a3bd1fb3df5eebf93e3d0b5c8_123_Tb3Ho1Hg12 |
[
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1,
1,
1
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"Y",
"Y",
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"Y",
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] | 0.000012 | 7.989543 | pbe | true | 1f72d364f2a1326b1c93d5ac8c4ef81d_166_Y4Ho1Hg2 |
[
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1,
1,
1
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
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[
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] | 0 | 1.222195 | pbe | true | 86918f1fabeac6c5083141e489a517bd_10_In2Hg5I4 |
[
"Hg",
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"Ta"
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1,
1,
1
] | 3 | [
[
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0
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[
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[
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[
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]
] | 0.000414 | 5.460186 | pbe | true | 87963e0c224d1911be84985d9767a55d_216_Ta1Hg1Ir1 |
[
"Hg",
"I",
"Pr"
] | 8 | A6BC | HgI6Pr | Pr1 Hg1 I6 | 3 | [
1,
1,
1
] | 3 | [
[
7.64044523,
0.35539988,
-0.66508708
],
[
4.10178457,
7.82674269,
-0.66688593
],
[
3.27211671,
2.36131574,
5.93579126
]
] | agm003768787 | [
[
7.5071732550000005,
5.271729155,
2.301909125
],
[
0,
0,
0
],
[
4.891310352166005,
5.491160498085856,
4.13459053812098
],
[
8.58362478993374,
2.624708881093095,
3.8918364310010265
],
[
6.123309583146078,
2.8338249491671346,
1.08773543731823
],
[
6.430721720066261,
7.918749428906906,
0.7119818189989733
],
[
10.123036157833997,
5.052297811914143,
0.4692277118790203
],
[
8.891036926853923,
7.709633360832865,
3.5160828126817707
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Pr",
"Hg",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.125,
0.75,
0.125
] | [
[
0.51592994,
-0.04305996,
0.04635109
],
[
-0.04306,
0.28225133,
-0.02976418
],
[
0.04635104,
-0.02976418,
0.47716054
]
] | -19.664202 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00135234,
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0.00009841
],
[
-0.00138548,
0.00082706,
0.00183888
],
[
0.0019111,
0.00196975,
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],
[
0.00138548,
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[
0.00135234,
0.0020178,
-0.00009841
],
[
-0.0019111,
-0.00196975,
0.00222583
]
] | 0.000012 | 2.8604 | pbe | true | dfd3b759d8c9908cfb2757ba466a0eca_2_Pr1Hg1I6 |
[
"Hg",
"I",
"Pu"
] | 4 | A2BC | HgIPu2 | Pu2 Hg1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
4.27948446,
0,
0
],
[
2.13974223,
3.70614226,
0
],
[
2.13974223,
1.23538075,
8.00315802
]
] | agm001967201 | [
[
4.27948446,
2.470761505,
4.00157901
],
[
0,
0,
0
],
[
2.13974436974223,
1.235381987920492,
1.9053790563487683
],
[
6.41922455025777,
3.7061410220795077,
6.0977789636512325
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"I",
"Hg",
"Pu",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
4.5831885,
0,
0
],
[
0,
4.5831885,
0
],
[
0,
0,
5.462735
]
] | -31.118878 | [
-0.046,
0.104,
5.665,
5.665
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00787604
],
[
0,
0,
0.00787604
]
] | 12.424218 | 25.063158 | pbe | true | 531111b7d57b9f0647710f658e35a972_166_Pu2Hg1I1 |
[
"Hg",
"I",
"Re"
] | 8 | A2BC | Hg2IRe | Re2 Hg4 I2 | 3 | [
1,
1,
1
] | 3 | [
[
5.30474402,
0,
0
],
[
0,
5.30474402,
0
],
[
2.65237201,
2.65237201,
9.41644307
]
] | agm002840596 | [
[
2.65237201,
2.65237201,
0
],
[
2.65237201,
5.30474402,
4.708221535
],
[
0,
0,
0
],
[
5.30474402,
2.65237201,
4.708221535
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[
4.635920090345433,
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2.3541107675
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[
0.6688239296545668,
3.9785580150000004,
2.3541107675
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[
3.978558015,
3.321195939654567,
7.0623323025
],
[
6.6309300250000005,
7.2882921003454335,
7.0623323025
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Re",
"Re",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.8870645,
0,
0
],
[
0,
3.8870645,
0
],
[
0,
0,
4.3442173
]
] | -19.672725 | [
0.096,
0.099,
2.97,
2.974,
0.005,
0.003,
0.031,
0.016
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0.00099245,
0,
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],
[
-0.00099245,
0,
0
],
[
0,
-0.00099245,
0
],
[
0,
0.00099245,
0
]
] | 7.681675 | 3.624842 | pbe | true | aba1fa28307c4b0846cd2d4dc076e2ff_122_Re2Hg4I2 |
[
"Hg",
"I",
"S"
] | 11 | A5B4C2 | Hg4I5S2 | Hg4 S2 I5 | 3 | [
1,
1,
1
] | 3 | [
[
4.30152081,
0.36286876,
-0.91622298
],
[
0.30216635,
9.21963359,
-2.12406158
],
[
0.29319344,
0.30016768,
11.4321172
]
] | agm005681754 | [
[
2.479369266929063,
4.543826433524234,
1.552839145064649
],
[
0.39808642132924554,
7.272633766584829,
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[
2.4175113330709372,
5.338843596475767,
6.838993494935352
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[
4.498798178025215,
2.6100274066503415,
9.37774038235328
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[
2.6782225745383563,
5.9951867729353205,
9.431086758605762
],
[
2.218662326982454,
3.887483619933441,
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[
1.68511300540725,
7.222682588530684,
1.7230646121382354
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[
3.2117675945927506,
2.6599874414693176,
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[
0.6421310047693344,
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[
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0.18143438,
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],
[
4.254749595230665,
6.912330895519003,
5.211630591798071
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Hg",
"Hg",
"Hg",
"Hg",
"S",
"S",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.45454545454545453,
0.18181818181818182
] | [
[
1.4678295,
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0.02404468
],
[
-0.05944278,
1.3780856,
0.00827128
],
[
0.0240446,
0.00827126,
1.3793695
]
] | -18.868502 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00219279,
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[
0.00024658,
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[
0.00219279,
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[
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[
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[
0.00195844,
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[
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[
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[
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],
[
0,
0,
0
],
[
0.00141995,
-0.00217944,
0.00210483
]
] | 0 | 2.35753 | pbe | true | 75db9b31bb3f3a5e8207b7f16268bac1_2_Hg4S2I5 |
[
"Hg",
"I",
"Sc"
] | 10 | A3BC | HgI3Sc | Sc2 Hg2 I6 | 3 | [
1,
1,
1
] | 3 | [
[
7.29029005,
0,
-0.27926636
],
[
0,
11.99105841,
0
],
[
-1.87301264,
0,
5.20885882
]
] | agm003142034 | [
[
3.5580053828498044,
6.906527804152276,
4.238297356539689
],
[
1.8592720271501966,
5.084530605847725,
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3.5580053828498044,
11.080059810847725,
4.238297356539689
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1.8592720271501966,
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5.8668837720754405,
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4.003081068340604
],
[
2.6666422311662346,
8.9932938075,
0.9265113916593949
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"I",
"I",
"I",
"Sc",
"Sc",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.957682,
0,
-0.18542181
],
[
0,
1.0815434,
0
],
[
-0.1854198,
0,
1.3991791
]
] | -30.727576 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00101841,
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[
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[
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[
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[
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[
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[
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[
0.00430125,
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],
[
0.00569639,
0,
0.00077645
],
[
-0.00569639,
0,
-0.00077645
]
] | 0 | 0 | pbe | true | 273588547f03583a062ab60994325b3a_11_Sc2Hg2I6 |
[
"Hg",
"I",
"Tl"
] | 4 | A2BC | HgITl2 | Tl2 Hg1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
4.29508527,
0,
0
],
[
2.14754264,
3.71965296,
0
],
[
2.14754264,
1.23988432,
9.24331302
]
] | agm005122658 | [
[
2.147542660672697,
1.2398843323988433,
7.017349100766704
],
[
2.147542637460383,
1.23988432,
2.200970555425998
],
[
4.295083125790745,
2.47976740011568,
0.0001318096436652
],
[
4.295085253533537,
2.479768627601157,
4.646508820850614
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Tl",
"Tl",
"Hg",
"I"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.697445,
0,
0
],
[
0,
2.697445,
0
],
[
0,
0,
2.9537845
]
] | -7.476925 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00048749
],
[
0,
0,
-0.00204334
],
[
0,
0,
0.00174939
],
[
0,
0,
-0.00019353
]
] | 0 | 1.512868 | pbe | true | 644d0ddcd22986ae2a7b48449e174fc3_160_Tl2Hg1I1 |
[
"Hg",
"I",
"Zr"
] | 5 | A3BC | HgI3Zr | Zr1 Hg1 I3 | 3 | [
1,
1,
1
] | 3 | [
[
5.78532282,
0,
0
],
[
0,
5.78532282,
0
],
[
0,
0,
5.78532282
]
] | agm002630203 | [
[
0,
2.89266141,
0
],
[
0,
0,
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[
2.89266141,
0,
0
],
[
2.89266141,
2.89266141,
2.89266141
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"Hg",
"Zr"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.039956,
0,
0
],
[
0,
1.039956,
0
],
[
0,
0,
1.039956
]
] | -16.05787 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 2.358513 | pbe | true | bf7b9f3f20a144bb1bfd308f423af3de_221_Zr1Hg1I3 |
[
"Hg",
"In",
"K"
] | 9 | A4B4C | HgIn4K4 | K4 In4 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
5.66069679,
-0.00000211,
0.00000449
],
[
-2.83034576,
11.38007815,
2.83035096
],
[
-0.00000407,
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5.66069683
]
] | agm006030692 | [
[
-1.2673467599532309,
8.827283436435824,
4.393346647013091
],
[
1.2673515254934296,
8.827281587138497,
6.928048783296801
],
[
1.562993668682557,
2.552791528362566,
4.097703565884827
],
[
4.097695485777245,
2.5527914880631104,
1.563005563805279
],
[
1.1600174947912636,
4.9094770841414155,
6.82071454821775
],
[
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],
[
3.990364459595095,
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],
[
1.6703279103343123,
6.470596107962106,
3.990372742562727
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"K",
"K",
"K",
"In",
"In",
"In",
"In",
"Hg"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.4444444444444444,
0.4444444444444444
] | [
[
2.0880618,
4.1e-7,
1.6e-7
],
[
4.1e-7,
2.892168,
4.7e-7
],
[
1.6e-7,
4.7e-7,
2.0880618
]
] | -16.09219 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0000025,
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[
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[
0.0000025,
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[
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[
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[
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[
0.00013171,
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],
[
-0.00013172,
-0.00802155,
0.00013171
],
[
0,
0,
0
]
] | -0 | 4.367507 | pbe | true | 14cd0109e3e3f8e98883f6a512b59c37_121_K4In4Hg1 |
[
"Hg",
"In",
"Mg"
] | 9 | A6B2C | Hg6InMg2 | Mg2 In1 Hg6 | 3 | [
1,
1,
1
] | 3 | [
[
4.7919402,
0,
0
],
[
0,
4.7919402,
0
],
[
-2.3959701,
-2.3959701,
10.4826372
]
] | agm003483371 | [
[
-2.3959700945342603e-8,
-2.3959700945342603e-8,
6.901637404341371
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[
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[
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1
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] | 0 | 4.756679 | pbe | true | 7fb207ffea1b1c5fbb7ce912a601d683_2_In8Hg6Pb1 |
[
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1,
1,
1
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] | 6.196289 | 11.237098 | pbe | true | 39e1e5f1395c7365eae4aa0136ddd364_12_Pu1In1Hg6 |
[
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1,
1,
1
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] | 0.80101 | 3.209819 | pbe | true | 5d50752e39df1bebd834be1b4f7f7663_216_In4Hg1Ru1 |
[
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1,
1,
1
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[
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] | 0 | 1.212701 | pbe | true | a1564572c1e2c8bd307e722fe73762a8_10_Sr1In2Hg1 |
[
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1
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],
[
0.00029538,
0.00017096,
-0.00481489
]
] | 0 | 5.026272 | pbe | true | 7cbeab9bec0e6d0ed1e49fa325b262e1_166_Tl6In3Hg2 |
[
"Hg",
"Ir",
"Nb"
] | 12 | ABC | HgIrNb | Nb4 Hg4 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
5.03047706,
0,
0.00130036
],
[
0,
2.95829268,
0
],
[
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0,
14.33370652
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] | agm002111277 | [
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"Hg",
"Hg",
"Hg",
"Hg",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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] | -0.000114 | 8.77497 | pbe | true | b3f2c035921fb90602d855ca816f3314_12_Nb4Hg4Ir4 |
[
"Hg",
"Ir",
"Nd"
] | 12 | A6B5C | Hg5IrNd6 | Nd6 Hg5 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
5.24676894,
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0.86699992
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
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"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.4166666666666667,
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0.5
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[
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] | -45.088304 | [
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[
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]
] | 0.000022 | 10.779803 | pbe | true | ef0db25a0b3e523e65292dbb4c9557c2_71_Nd6Hg5Ir1 |
[
"Hg",
"Ir",
"Ni"
] | 5 | A3BC | HgIrNi3 | Ni3 Hg1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
4.60551054,
0,
0
],
[
0,
4.60551054,
0
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[
0,
0,
4.60551054
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ni",
"Ni",
"Ni",
"Ir",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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0
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[
0,
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[
0,
0,
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] | -17.027488 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 2.769294 | 14.342782 | pbe | true | e78cc5277b654ff1a50c3e524e6f847e_221_Ni3Hg1Ir1 |
[
"Hg",
"Ir",
"Pr"
] | 14 | A4B2C | Hg2IrPr4 | Pr8 Hg4 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
6.15481546,
0,
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[
0,
6.75354037,
0
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
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"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Hg",
"Hg",
"Hg",
"Hg",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
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[
0,
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0
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[
0.02458051,
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] | -62.204418 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0
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[
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[
0.00090257,
0,
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]
] | 0.000009 | 13.612535 | pbe | true | 5cebd9bf8d5c26f740ea0aa5598c1c89_11_Pr8Hg4Ir2 |
[
"Hg",
"K",
"Te"
] | 6 | ABC | HgKTe | K2 Hg2 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
7.42561181,
-0.00001485,
-0.00002235
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[
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4.09935981
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[
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6.45930465
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] | agm005663503 | [
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"K",
"K",
"Hg",
"Hg",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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]
] | -11.884924 | [
0,
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] | [
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1e-8,
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[
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[
0,
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[
0,
0.00229729,
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]
] | -0 | 1.059635 | pbe | true | 595e1b2ac824d60db6b319c889a28361_63_K2Hg2Te2 |
[
"Hg",
"K",
"Tl"
] | 6 | A4BC | HgKTl4 | K1 Tl4 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
6.58286182,
0,
0
],
[
3.29143091,
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0
],
[
3.29143091,
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] | agm003199788 | [
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"Hg",
"K",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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[
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[
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] | -10.962273 | [
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[
0,
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[
0,
0,
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] | -0.000002 | 2.596053 | pbe | true | a851ba54b440ba90afa644738bc5fed5_216_K1Tl4Hg1 |
[
"Hg",
"La",
"Na"
] | 16 | A14BC | Hg14LaNa | Na1 La1 Hg14 | 3 | [
1,
1,
1
] | 3 | [
[
6.8663414,
-0.01453506,
0
],
[
0.01465122,
6.86634143,
0
],
[
0,
0,
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] | agm005758436 | [
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[
0.8973252007610631,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
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"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.875,
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0.0625
] | [
[
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],
[
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[
0,
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] | -12.918961 | [
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] | 0.000014 | 5.713428 | pbe | true | 215b85837b6fb8f727f04be317c9f74a_123_Na1La1Hg14 |
[
"Hg",
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1,
1,
1
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0
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] | -0.004471 | 3.700336 | pbe | true | 96a95e419053497e42d38e5df1c4f528_225_La1Ni1Hg2 |
[
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1,
1,
1
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] | 0.000004 | 11.372067 | pbe | true | 240953b7943defe85718d0d9066f282a_71_La6Ni1Hg5 |
[
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1,
1
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] | -0 | 1.565257 | pbe | true | 1e199f0521d947533d12ecda230b7e34_12_La4Hg2Pb4 |
[
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1,
1,
1
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] | 0.552335 | 7.224733 | pbe | true | 97007275dabe5cee1c8edf4f8d54288c_191_La1Pm2Hg6 |
[
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1,
1
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] | 0.004528 | 25.20644 | pbe | true | d8414d267aec1aeea7b4f61ec937b50e_194_La10Sm2Hg4 |
[
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1,
1,
1
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] | 0 | 15.609824 | pbe | true | 5f17b67de328e32957582906433d9be3_12_La6Tm2Hg2 |
[
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1,
1,
1
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[
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1
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[
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] | -0 | 6.113256 | pbe | true | d728aecfe4ae84fc88417aed16ab7849_123_Na1Li3Hg12 |
[
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1
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] | 0 | 3.49248 | pbe | true | 90ab347364d76ea3f275087eaf1db17b_1_Li2Pm1Hg8 |
[
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1
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] | 0.84258 | 3.090651 | pbe | true | a0857b741ee0b40cb3a197adcd6c7f44_47_Li1Hg2Ru1 |
[
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1
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] | -0.000001 | 1.891617 | pbe | true | 55229a0da50a5eb3b7cf7fa56314e4f3_35_Li1Hg1Te2 |
[
"Hg",
"Li",
"Tl"
] | 10 | A5B4C | Hg5LiTl4 | Li1 Tl4 Hg5 | 3 | [
1,
1,
1
] | 3 | [
[
3.70241174,
-0.00000307,
-1e-8
],
[
-0.00000307,
3.70241174,
0.0000019
],
[
0.00000195,
0.00000885,
19.6364463
]
] | agm006119131 | [
[
0,
0,
0
],
[
3.511242345e-7,
0.0000015935638334999998,
3.5358113719937725
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[
7.66251408e-7,
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3.702409853748592,
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11.920317612824928
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14.051682076607117
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[
1.851206135388707,
1.851212505994901,
18.129865644554837
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Li",
"Tl",
"Tl",
"Tl",
"Tl",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.1,
0.4
] | [
[
5.769029,
-0.00000956,
5.7e-7
],
[
-0.00000956,
5.769029,
0.00000561
],
[
5.7e-7,
0.00000561,
5.882414
]
] | -13.617191 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
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[
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[
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[
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[
0,
0,
0
],
[
0,
0,
-0.00284959
],
[
0,
0,
-0.00106586
]
] | 0 | 4.169253 | pbe | true | f441d077f9f554566ee322b9605165a6_123_Li1Tl4Hg5 |
[
"Hg",
"Li",
"Tm"
] | 8 | A5B2C | Hg5LiTm2 | Li1 Tm2 Hg5 | 3 | [
1,
1,
1
] | 3 | [
[
5.01585676,
0,
0
],
[
0,
5.01585676,
0
],
[
-2.50792838,
-2.50792838,
7.34514577
]
] | agm003479810 | [
[
0,
0,
0
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[
2.50792838,
2.50792838,
3.542998049888922
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[
2.7040669484557613e-17,
2.7040669484557613e-17,
3.8021477201110776
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[
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],
[
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[
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1.7847380625832245
],
[
2.50792587207162,
0.0000025079283800287786,
1.7847380625832245
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Li",
"Tm",
"Tm",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.625,
0.125,
0.25
] | [
[
4.5849776,
0,
0
],
[
0,
4.5849776,
0
],
[
0,
0,
4.6488156
]
] | -14.894792 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
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[
0,
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[
0,
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[
0,
0,
0.00490585
],
[
0,
0,
-0.00490585
],
[
0,
0,
-0.00490585
]
] | -0 | 3.890493 | pbe | true | 6e8ae8a73ef927d702e3bb41b22e9528_139_Li1Tm2Hg5 |
[
"Hg",
"Lu",
"Sb"
] | 4 | A2BC | Hg2LuSb | Lu1 Hg2 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.08057826,
0,
0
],
[
0,
4.3981592,
0
],
[
0,
0,
4.3981592
]
] | agm001249032 | [
[
2.54028913,
2.1990796,
2.1990796
],
[
2.54028913,
0,
0
],
[
0,
0,
2.1990796
],
[
0,
2.1990796,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Sb",
"Lu",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.66606,
0,
0
],
[
0,
3.005832,
0
],
[
0,
0,
3.005832
]
] | -10.753306 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 0.736195 | pbe | true | c2d618cac61493d4dbc7274d53f4c0f0_123_Lu1Hg2Sb1 |
[
"Hg",
"Lu",
"Tl"
] | 4 | A2BC | HgLuTl2 | Lu1 Tl2 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
5.31589245,
0,
0
],
[
2.65794623,
4.60369791,
0
],
[
2.65794623,
1.53456597,
4.34040801
]
] | agm001112376 | [
[
2.6579462275,
1.53456597,
1.0851020025
],
[
7.9738386825,
4.60369791,
3.2553060074999998
],
[
5.315892455,
3.06913194,
2.170204005
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Tl",
"Tl",
"Lu",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.7471554,
0,
0
],
[
0,
3.7471554,
0
],
[
0,
0,
3.7471554
]
] | -9.650464 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 3.290021 | pbe | true | e05cc0be71f8c6ea01620c70ef39ec72_225_Lu1Tl2Hg1 |
[
"Hg",
"Mg",
"Sc"
] | 8 | A3B3C2 | Hg3Mg3Sc2 | Mg3 Sc2 Hg3 | 3 | [
1,
1,
1
] | 3 | [
[
4.71376196,
-9.9e-7,
1.4205908
],
[
2.14281822,
4.19855765,
1.4205908
],
[
-0.01016347,
-0.00622333,
8.56454586
]
] | agm005574976 | [
[
1.685851354442813,
1.0323138568876549,
2.9368840536460143
],
[
5.147794237174444,
3.1521992104783205,
8.511228651170919
],
[
4.276677341777218,
2.6187795972984804,
2.8709189367276076
],
[
0.030509688966905996,
0.0186824594348112,
8.429602639882413
],
[
3.3895625358224373,
2.0755639946131557,
5.814506204346453
],
[
0.8593924050304116,
0.5262402424175837,
5.679222157170423
],
[
6.054261948691288,
3.7072653652991683,
5.503399517391556
],
[
2.508217903893137,
1.5358816984853407,
8.738964127863296
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Mg",
"Mg",
"Mg",
"Sc",
"Sc",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.375,
0.375,
0.25
] | [
[
4.08114,
0.01161461,
-0.0629436
],
[
0.01161461,
4.0692854,
-0.03854278
],
[
-0.0629436,
-0.03854278,
4.2710247
]
] | -20.95411 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00345996,
0.00211867,
-0.01148074
],
[
0.00038729,
0.00023715,
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],
[
-0.00566831,
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0.01880841
],
[
0.0005257,
0.0003219,
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],
[
0.00040918,
0.00025056,
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],
[
0.00038425,
0.00023529,
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],
[
0.00025171,
0.00015413,
-0.00083521
],
[
0.00025023,
0.00015323,
-0.00083031
]
] | 0.000001 | 3.098513 | pbe | true | b38e8c2ab0962725857c89c45db34b18_160_Mg3Sc2Hg3 |
[
"Hg",
"Mg",
"Se"
] | 4 | A2BC | HgMgSe2 | Mg1 Hg1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
3.12549726,
0.0123716,
0
],
[
-0.53224121,
3.07987102,
0
],
[
0,
0,
10.44434539
]
] | agm003861272 | [
[
1.296628025,
1.54612131,
2.6110863475
],
[
1.296628025,
1.54612131,
7.8332590425
],
[
0,
0,
9.682058261773255
],
[
0,
0,
5.9844598232267465
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Hg",
"Mg",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.0855691,
0.22770604,
0
],
[
0.22770604,
2.1661282,
0
],
[
0,
0,
1.9166847
]
] | -10.070703 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00267307
],
[
0,
0,
0.00267307
]
] | -0 | 1.611469 | pbe | true | 5d7c033dd5b9060e2d4a15452d219c2a_65_Mg1Hg1Se2 |
[
"Hg",
"Mg",
"Ta"
] | 4 | A2BC | Hg2MgTa | Mg1 Ta1 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
5.618004,
0.01797063,
2e-8
],
[
2.5865608,
4.98718308,
2e-8
],
[
-4.10228424,
-2.50257798,
2.91043977
]
] | agm003864610 | [
[
0,
0,
0
],
[
1.2932794799999998,
2.4935909775000002,
1.455219905
],
[
4.1022824,
2.502576855,
2e-8
],
[
2.8090010800000003,
0.008984752500000193,
1.455219905
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Hg",
"Hg",
"Mg",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.9543576,
-0.23608328,
-0.00000336
],
[
-0.23608328,
5.1973295,
-0.00000205
],
[
-0.00000336,
-0.00000205,
5.341338
]
] | -12.317988 | [
0.013,
0.009,
0.004,
0.164
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.300906 | 4.974899 | pbe | true | 531418b076d674088def3dbc746edc16_119_Mg1Ta1Hg2 |
[
"Hg",
"Mg",
"Zn"
] | 9 | A6B2C | Hg2Mg6Zn | Mg6 Zn1 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
3.6017476,
0,
0
],
[
0,
7.83326901,
0
],
[
0,
-3.9166345,
6.78326994
]
] | agm003490247 | [
[
1.8008738,
0.906155384053644,
6.78326994
],
[
1.8008738,
1.5053014085536491,
2.6069965673710556
],
[
1.8008738,
-2.4113330952896246,
4.176273372628945
],
[
0,
-1.854774121083596,
6.78326994
],
[
0,
2.8857069433708653,
4.997843356278919
],
[
0,
6.802341446002968,
1.7854265837210814
],
[
1.8008738,
0.00007559104594650001,
0
],
[
0,
0.000026910612394775645,
4.522195991127958
],
[
0,
3.9166614139457048,
2.261073948872042
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Zn",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
[
-3.4932604,
0,
0
],
[
0,
1.6838857,
0
],
[
0,
0,
1.6779063
]
] | -12.848191 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.0152745,
0
],
[
0,
-0.00759813,
-0.01312778
],
[
0,
-0.00759813,
0.01312778
],
[
0,
0.04096528,
0
],
[
0,
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],
[
0,
-0.02047382,
0.03548248
],
[
0,
-0.00014817,
0
],
[
0,
0.00002615,
-0.00009687
],
[
0,
0.00002615,
0.00009687
]
] | -0 | 5.257649 | pbe | true | 411acc45cdcaab0cb46a1d0b9599890c_189_Mg6Zn1Hg2 |
[
"Hg",
"Mn",
"Re"
] | 6 | A4BC | HgMnRe4 | Mn1 Re4 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.69924218,
3.69924218
],
[
3.69924218,
0,
3.69924218
],
[
3.69924218,
3.69924218,
0
]
] | agm005443199 | [
[
0,
0,
0
],
[
2.772838741317292,
4.625645618682708,
4.625645618682708
],
[
4.625645618682708,
4.625645618682708,
2.772838741317292
],
[
4.625645618682708,
2.772838741317292,
4.625645618682708
],
[
2.772838741317292,
2.772838741317292,
2.772838741317292
],
[
5.54886327,
5.54886327,
5.54886327
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Mn",
"Re",
"Re",
"Re",
"Re",
"Hg"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
8.79507,
0,
0
],
[
0,
8.79507,
0
],
[
0,
0,
8.79507
]
] | -55.31752 | [
3.547,
-0.064,
-0.064,
-0.064,
-0.064,
-0.002
] | [
[
0,
0,
0
],
[
0.00144493,
-0.00144493,
-0.00144493
],
[
-0.00144493,
-0.00144493,
0.00144493
],
[
-0.00144493,
0.00144493,
-0.00144493
],
[
0.00144493,
0.00144493,
0.00144493
],
[
0,
0,
0
]
] | 3.353558 | 4.955214 | pbe | true | 5a0e96398679a3bb48ff55d91b7ddab0_216_Mn1Re4Hg1 |
[
"Hg",
"Mn",
"Te"
] | 5 | A3BC | HgMnTe3 | Mn1 Hg1 Te3 | 3 | [
1,
1,
1
] | 3 | [
[
6.9808138,
0.07306373,
0
],
[
0.62211717,
4.30022394,
0
],
[
0,
0,
18.4503484
]
] | agm2000078936 | [
[
4.50347361417597,
4.211391029495816,
8.949683191872367
],
[
7.1655867029539975,
2.1502201369674974,
9.858736654630953
],
[
1.9947272834414438,
4.259103128180739,
8.512310487414492
],
[
5.880758858417736,
4.2662008009892105,
11.127744421947076
],
[
4.73766000064057,
1.9806515101007098,
7.6773960596316275
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Mn",
"Hg",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.41724035,
-0.00207853,
0.00213839
],
[
-0.0020785,
0.4333068,
-0.00985228
],
[
0.00213839,
-0.00985223,
-0.11174836
]
] | -18.440017 | [
3.368,
-0.005,
-0.138,
-0.138,
-0.166
] | [
[
0.00408475,
0.0003943,
-0.00648899
],
[
-0.00108159,
0.00188103,
0.00374086
],
[
0.00082332,
-0.00143011,
0.0037337
],
[
0.0001443,
-0.00147084,
-0.00071519
],
[
-0.00397078,
0.00062562,
-0.00027037
]
] | 2.98217 | 2.476309 | pbe | true | 4bdbe372fd5350c2485bdd1811dcb844_1_Mn1Hg1Te3 |
[
"Hg",
"Mo",
"Pt"
] | 4 | A2BC | Hg2MoPt | Hg2 Mo1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
5.01354277,
-0.04152702,
2e-8
],
[
1.33054789,
4.83394021,
2e-8
],
[
-3.17204308,
-2.3962049,
3.05510739
]
] | agm004251914 | [
[
0,
0,
0
],
[
3.17204533,
2.3962065949999998,
2e-8
],
[
0.6652750699999999,
2.4169709525,
1.527553715
],
[
2.5067725100000002,
-0.020762662499999918,
1.527553715
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Hg",
"Hg",
"Mo",
"Pt"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
6.756252,
0.33402058,
0.00000467
],
[
0.33402058,
6.5664062,
0.00000353
],
[
0.00000467,
0.00000353,
6.3140984
]
] | -15.542918 | [
0.012,
0.012,
2.044,
0.154
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.416269 | 2.975736 | pbe | true | 56888a3652a4dc4cfd5421d6c2ba0412_139_Hg2Mo1Pt1 |
[
"Hg",
"Mo",
"S"
] | 8 | A2BC | HgMo2S | Hg2 Mo4 S2 | 3 | [
1,
1,
1
] | 3 | [
[
4.23371593,
0,
0
],
[
0,
4.23371593,
0
],
[
2.11685796,
2.11685796,
8.74242748
]
] | agm002883998 | [
[
2.116857965,
2.116857965,
0
],
[
2.1168579625,
4.2337159275000005,
4.37121374
],
[
2.7927563596774974,
1.05842898125,
2.18560687
],
[
1.4409595678225027,
3.17528694625,
2.18560687
],
[
3.1752869437499998,
3.5578175303225024,
6.55682061
],
[
5.29214490875,
4.9096143221774975,
6.55682061
],
[
0,
0,
0
],
[
4.2337159275000005,
2.1168579625,
4.37121374
]
] | [{"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": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"S",
"S",
"Mo",
"Mo",
"Mo",
"Mo",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.0254993,
0,
0
],
[
0,
4.0254993,
0
],
[
0,
0,
2.1582372
]
] | -46.721557 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00264652,
0,
0
],
[
0.00264652,
0,
0
],
[
0,
0.00264652,
0
],
[
0,
-0.00264652,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 9.858139 | pbe | true | 44919c0a76a322d16d294442d76bb179_122_Hg2Mo4S2 |
[
"Hg",
"Mo",
"Sb"
] | 4 | A2BC | Hg2MoSb | Hg2 Sb1 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
3.00087709,
0,
0
],
[
0,
5.05267337,
0
],
[
0,
0,
5.64978694
]
] | agm003946498 | [
[
0,
0,
0.0481013255433802
],
[
0,
0,
2.77679214445662
],
[
1.500438545,
2.526336685,
1.412446735
],
[
1.500438545,
2.526336685,
4.237340205000001
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Hg",
"Hg",
"Mo",
"Sb"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.736665,
0,
0
],
[
0,
4.494861,
0
],
[
0,
0,
4.8123007
]
] | -12.927005 | [
0.004,
0.004,
0.226,
-0.006
] | [
[
0,
0,
0.0028903
],
[
0,
0,
-0.0028903
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.258775 | 2.978492 | pbe | true | 811fbe7541a6a6ccfb9f7397c48af71c_47_Hg2Sb1Mo1 |
[
"Hg",
"Mo",
"Sc"
] | 3 | ABC | HgMoSc | Sc1 Hg1 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
4.637426,
0,
0
],
[
2.318713,
4.01612872,
0
],
[
2.318713,
1.33870957,
3.78644247
]
] | agm004224316 | [
[
4.637426,
2.677419145,
1.893221235
],
[
2.318713,
1.3387095725,
0.9466106175
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Hg",
"Mo",
"Sc"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
4.843031,
0,
0
],
[
0,
4.843031,
0
],
[
0,
0,
4.843031
]
] | -15.150593 | [
0.019,
2.088,
0.429
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.908994 | 1.537809 | pbe | true | 35773bb4558b5e608d63505dcd4ce4d0_216_Sc1Hg1Mo1 |
[
"Hg",
"Mo",
"Zn"
] | 5 | A2B2C | HgMo2Zn2 | Zn2 Hg1 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
-1.81414852,
1.81414852,
6.9383245
],
[
1.81414852,
-1.81414852,
6.9383245
],
[
1.81414852,
1.81414852,
-6.9383245
]
] | agm005417374 | [
[
8.132009941851947e-17,
-8.132009941851947e-17,
8.2842165235153
],
[
4.001903265682927e-17,
-4.001903265682927e-17,
5.5924324764847
],
[
0,
0,
0
],
[
1.81414852,
0,
3.46916225
],
[
-1.1102230246251565e-16,
1.8141485200000003,
3.46916225
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Hg",
"Mo",
"Mo"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
4.833176,
0,
0
],
[
0,
4.833176,
0
],
[
0,
0,
4.3042793
]
] | -21.915279 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.0045025
],
[
0,
0,
0.0045025
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000043 | 3.644866 | pbe | true | f51a6575189cf3517da2a9b77a3616c7_139_Zn2Hg1Mo2 |
[
"Hg",
"N",
"Zr"
] | 10 | A3BC | HgNZr3 | Zr6 Hg2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
6.21993609,
0.00148685,
0.00189784
],
[
3.35649936,
9.6139978,
-0.00550402
],
[
0.85215325,
0.25729488,
3.13184039
]
] | agm003109810 | [
[
1.2976263406477324,
1.3625032744634713,
2.7662402037337284
],
[
2.745577654905795,
3.935150600970873,
2.16524624465113
],
[
3.500017565477546,
6.150325048556451,
0.08504399185346219
],
[
8.822840820556893,
8.900246067142318,
1.7965061560002826
],
[
7.351118978522744,
6.293742726901639,
2.411284108995426
],
[
5.6890946842815415,
8.402894293345636,
0.9973098677220367
],
[
5.770669139560185,
3.6951971546908005,
1.3617109463522197
],
[
3.5850368365201977,
1.6520779022524135,
0.43246845030039127
],
[
7.8205851444376,
7.412320707037521,
0.4994045235013204
],
[
5.42057280100795,
5.987818470359156,
1.268768805374334
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Hg",
"Hg",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.4282651,
-0.47674936,
-0.27708605
],
[
-0.47674942,
0.5575413,
-0.15459332
],
[
-0.27708623,
-0.15459365,
-1.1405178
]
] | -76.023097 | [
-0.001,
-0.002,
-0.002,
-0.002,
-0.001,
-0.001,
-0.002,
-0.005,
0,
0
] | [
[
-0.00672195,
-0.00683942,
0.00609967
],
[
0.007378,
0.00078567,
-0.00708222
],
[
-0.01636635,
-0.00242992,
0.00418321
],
[
0.00321438,
0.00166072,
-0.00168002
],
[
0.00780498,
0.00120486,
-0.00192754
],
[
-0.00783868,
0.01549485,
0.00086315
],
[
-0.02019446,
0.01577133,
0.00011461
],
[
0.03254359,
-0.01021424,
-0.00391137
],
[
0.01228289,
0.00224226,
-0.00562884
],
[
-0.01210241,
-0.01767609,
0.00896935
]
] | -0.027726 | 6.869524 | pbe | true | 10fcf8d85930a8da6c128c1d01384d25_8_Zr6Hg2N2 |
[
"Hg",
"Na",
"Nb"
] | 5 | A3BC | HgNa3Nb | Na3 Nb1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
5.57589737,
0,
0
],
[
0,
5.57589737,
0
],
[
0,
0,
5.57589737
]
] | agm002548380 | [
[
0,
2.787948685,
0
],
[
0,
0,
2.787948685
],
[
2.787948685,
0,
0
],
[
2.787948685,
2.787948685,
2.787948685
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Na",
"Na",
"Nb",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.676947,
0,
0
],
[
0,
1.676947,
0
],
[
0,
0,
1.676947
]
] | -9.494727 | [
-0.004,
0.009,
-0.013,
3.035,
-0.009
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.374555 | 3.817179 | pbe | true | 01230f0bd9b09c6b09b8cfca659e2658_221_Na3Nb1Hg1 |
[
"Hg",
"Na",
"Pb"
] | 11 | A5B4C2 | Hg2Na4Pb5 | Na4 Hg2 Pb5 | 3 | [
1,
1,
1
] | 3 | [
[
3.40411292,
0,
0
],
[
0,
8.48826476,
0.03327276
],
[
0,
-0.77758279,
10.86667883
]
] | agm003367837 | [
[
1.70205646,
5.758312605692899,
6.109565297651648
],
[
1.70205646,
0.7339635555725638,
9.63529069082199
],
[
1.70205646,
1.9523693643071005,
4.790386292348352
],
[
1.70205646,
6.976718414427437,
1.2646608991780106
],
[
0,
0.06029771667005579,
6.898825564943903
],
[
0,
7.650384253329944,
4.001126025056097
],
[
0,
4.554187279133167,
3.3236826440603164
],
[
0,
1.4586245136169949,
1.8049475005976328
],
[
0,
4.24413238,
0.01663638
],
[
0,
6.252057456383005,
9.095004089402368
],
[
0,
3.1564946908668343,
7.576268945939684
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Na",
"Na",
"Na",
"Hg",
"Hg",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.36363636363636365,
0.45454545454545453
] | [
[
4.936646,
0,
0
],
[
0,
4.7996855,
-0.02907221
],
[
0,
-0.02907229,
4.8830786
]
] | -25.860715 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00015514,
-0.00467606
],
[
0,
-0.00491322,
-0.00189682
],
[
0,
-0.00015514,
0.00467606
],
[
0,
0.00491322,
0.00189682
],
[
0,
-0.00487821,
0.00442257
],
[
0,
0.00487821,
-0.00442257
],
[
0,
0.00344793,
-0.00534073
],
[
0,
-0.00218037,
-0.00773382
],
[
0,
0,
0
],
[
0,
0.00218037,
0.00773382
],
[
0,
-0.00344793,
0.00534073
]
] | -0.000003 | 5.68368 | pbe | true | 1da6f2f62570aa4d91b70b1ece2618b1_10_Na4Hg2Pb5 |
[
"Hg",
"Na",
"Rb"
] | 9 | A4B3C2 | Hg2Na4Rb3 | Rb3 Na4 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
5.05767165,
0,
0
],
[
-2.52883583,
8.46140994,
-0.03512964
],
[
0,
-3.95355198,
9.68038259
]
] | agm003332929 | [
[
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3.914238933699353,
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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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] | 0.000001 | 7.926376 | pbe | true | 2b1d18b6308a4cd5f994970e25e14e8c_221_Nb3Hg1Se1 |
[
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1,
1,
1
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] | -0.000101 | 16.301767 | pbe | true | c323f14331f94c68d14717e7dc1f84ff_14_Nd8Ni2Hg2 |
[
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1,
1,
1
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0
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"Nd",
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"Hg",
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] | 2.060215 | 9.597753 | pbe | true | e715b66ea8281f980f76d9d86389a6d2_63_Nd2Hg2O6 |
[
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1,
1,
1
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[
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1,
1,
1
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] | 4.831701 | 1.754651 | pbe | true | d1679b016ddf9d415b8b6e885af83cf9_156_K1Mn1Ni1 |
[
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1,
1,
1
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] | -0.000012 | 11.616361 | pbe | true | 1ad3533e58f6c40c99857d25181e7170_189_Tb2Nd6Hg1 |
[
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1,
1
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[
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1,
1,
1
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] | 0.100165 | 4.052242 | pbe | true | 909778c9b81d9b8b6fd9e5d950ccc207_123_Re1Ni1Hg2 |
[
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1,
1,
1
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[
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1,
1,
1
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] | 0 | -0.642582 | pbe | true | 3075f8cc2a213598f58abe72b017ef7c_2_Np2Hg5O12 |
[
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1,
1
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] | agm006023654 | [
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3.99764794
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"Hg",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.07692307692307693,
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[
0,
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2e-8
],
[
0,
2e-8,
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] | -117.091783 | [
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[
0,
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] | 6.097982 | 9.688737 | pbe | true | d4e2a0a3fefad60da67b2dacd53ea15f_191_Pu3Hg1O9 |
[
"Hg",
"O",
"S"
] | 4 | A2BC | HgOS2 | Hg1 S2 O1 | 3 | [
1,
1,
1
] | 3 | [
[
1.98434797,
0,
7.98559341
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[
-0.99217399,
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],
[
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] | agm002774959 | [
[
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22.34109544260142
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[
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[
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11.978390115
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"S",
"S",
"Hg",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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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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]
] | -11.879548 | [
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[
0,
0,
0.02933596
],
[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 1.960174 | pbe | true | b57c14439c680c1a774a9195917eb8e2_166_Hg1S2O1 |
[
"Hg",
"Os",
"Pb"
] | 5 | A3BC | HgOsPb3 | Hg1 Os1 Pb3 | 3 | [
1,
1,
1
] | 3 | [
[
5.3195442,
0,
0
],
[
0,
5.3195442,
0
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[
0,
0,
5.3195442
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] | agm002565959 | [
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Pb",
"Pb",
"Pb",
"Os",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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0,
0
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[
0,
6.0912366,
0
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[
0,
0,
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]
] | -20.482657 | [
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[
0,
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0 | 4.120823 | pbe | true | 1b6cec751415e1ab1dce26078fd21737_221_Hg1Os1Pb3 |
[
"Hg",
"Os",
"Sn"
] | 10 | A2B2C | HgOs2Sn2 | Sn4 Hg2 Os4 | 3 | [
1,
1,
1
] | 3 | [
[
7.68033982,
0,
0
],
[
0,
7.68033982,
0
],
[
0,
0,
3.19665646
]
] | agm003020276 | [
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0
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Os",
"Os",
"Os",
"Os",
"Hg",
"Hg",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
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0,
0
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[
0,
8.933358,
0
],
[
0,
0,
9.06205
]
] | -57.584332 | [
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0,
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0.001,
0,
0,
0,
0,
0,
0
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[
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[
0.00365466,
0.00365466,
0
],
[
0.00365466,
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0
]
] | 0 | 5.196442 | pbe | true | cd441e39810afb5bfde5708d65ef4b52_127_Sn4Hg2Os4 |
[
"Hg",
"Os",
"Tm"
] | 18 | A6B2C | HgOs2Tm6 | Tm12 Hg2 Os4 | 3 | [
1,
1,
1
] | 3 | [
[
7.80863511,
-0.146843,
-3.01020311
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[
-4.14344619,
6.94094393,
-2.17090206
],
[
-0.23859996,
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]
] | agm005807888 | [
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2.4189375652888154,
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1.4319184155148634
],
[
2.477094002508837,
9.060989429343636e-19,
1.752332244485138
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
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"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Hg",
"Hg",
"Os",
"Os",
"Os",
"Os"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] | [
[
2.7003224,
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[
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0.02727841
],
[
0.05310193,
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2.6628227
]
] | -105.139863 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
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[
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[
0.00240386,
0,
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],
[
-0.00240386,
0,
-0.00170053
]
] | -0.000086 | 17.869583 | pbe | true | 2a0a4ec52a8b729116361d62b83d4b31_71_Tm12Hg2Os4 |
[
"Hg",
"P",
"Zn"
] | 4 | A2BC | HgPZn2 | Zn2 Hg1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
5.22379974,
0,
0
],
[
0,
4.25485145,
0.54946022
],
[
0,
1.31810557,
4.08194262
]
] | agm004163195 | [
[
0,
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[
2.61189987,
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[
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2.2059604339141154
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[
2.61189987,
0.6713912570125744,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Zn",
"Zn",
"Hg",
"P"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.2288318,
0,
0
],
[
0,
3.5275643,
0.06005479
],
[
0,
0.06005471,
3.4561012
]
] | -7.653672 | [
0,
0,
0,
0
] | [
[
0,
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-0.00313856
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[
0,
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],
[
0,
-0.00065663,
0.00131215
],
[
0,
0.00410665,
0.00183857
]
] | 0 | 1.421852 | pbe | true | fc40d2082fa6dfc891cd2f7a00c48587_38_Zn2Hg1P1 |
[
"Hg",
"P",
"Zr"
] | 4 | A2BC | HgPZr2 | Zr2 Hg1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
-2.02239376,
2.02239376,
4.87705751
],
[
2.02239376,
-2.02239376,
4.87705751
],
[
2.02239376,
2.02239376,
-4.87705751
]
] | agm004342612 | [
[
0,
0,
0
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[
2.02239376,
0,
2.438528755
],
[
0,
0,
4.87705751
],
[
0,
2.02239376,
2.438528755
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Zr",
"Zr",
"Hg",
"P"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.5167942,
0,
0
],
[
0,
3.5167942,
0
],
[
0,
0,
3.565557
]
] | -24.066745 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 2.757466 | pbe | true | 820264dd3ebdc232b3f99d324f243de6_119_Zr2Hg1P1 |
[
"Hg",
"Pa",
"Sb"
] | 4 | A2BC | HgPa2Sb | Pa2 Hg1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.39361303,
0,
0
],
[
2.19680651,
3.8049805,
0
],
[
2.19680651,
1.26832683,
6.94022584
]
] | agm001966403 | [
[
4.3936130250000005,
2.5366536650000002,
3.47011292
],
[
2.1968086873790575,
1.2683280881841743,
1.6505051460387063
],
[
6.590417362620943,
3.804979241815826,
5.289720693961294
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Pa",
"Pa",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.299124,
0,
0
],
[
0,
2.299124,
0
],
[
0,
0,
2.2354002
]
] | -23.125561 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00077878
],
[
0,
0,
0.00077878
],
[
0,
0,
0
]
] | 0.000474 | 7.904762 | pbe | true | 011ec2b787c7b5191bc994f1fd1ca81c_166_Pa2Hg1Sb1 |
[
"Hg",
"Pa",
"Sb"
] | 4 | A2BC | HgPaSb2 | Pa1 Hg1 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
4.03881527,
0,
0
],
[
0,
4.03881527,
0
],
[
0,
0,
6.61812039
]
] | agm001150538 | [
[
0,
0,
5.1321407811361315
],
[
0,
0,
1.4859796088638682
],
[
2.019407635,
2.019407635,
0
],
[
2.019407635,
2.019407635,
3.309060195
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Sb",
"Pa",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.4635632,
0,
0
],
[
0,
2.4635632,
0
],
[
0,
0,
2.396326
]
] | -19.146368 | [
0,
0,
0.002,
0
] | [
[
0,
0,
-0.00400243
],
[
0,
0,
0.00400243
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002837 | 4.007756 | pbe | true | 02d1552828052b2c74ac4ca393c19ca5_123_Pa1Hg1Sb2 |
[
"Hg",
"Pd",
"Tb"
] | 7 | A3B2C2 | Hg2Pd2Tb3 | Tb3 Hg2 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
3.94619901,
0,
0.52370352
],
[
0,
3.69926447,
0
],
[
0.48982501,
0,
11.43857931
]
] | agm005559044 | [
[
3.448981078472532,
0,
4.270326007477613
],
[
0,
0,
0
],
[
0.987042941527468,
0,
7.691956822522386
],
[
2.6985017743084962,
1.849632235,
9.925300914161651
],
[
1.7375222456915038,
1.849632235,
2.036981915838348
],
[
3.0849391004979068,
1.849632235,
7.013429426767458
],
[
1.351084919502093,
1.849632235,
4.948853403232542
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Tb",
"Tb",
"Tb",
"Hg",
"Hg",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] | [
[
3.8238492,
0,
0.05233897
],
[
0,
3.781544,
0
],
[
0.05233897,
0,
3.4364088
]
] | -29.679453 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00012288,
0,
0.00092594
],
[
0,
0,
0
],
[
0.00012288,
0,
-0.00092594
],
[
-0.00039698,
0,
0.00299127
],
[
0.00039698,
0,
-0.00299127
],
[
-0.00052078,
0,
0.00392415
],
[
0.00052078,
0,
-0.00392415
]
] | 0.000063 | 3.990763 | pbe | true | eac497d6f181f9ebdf46cf16bea704d1_65_Tb3Hg2Pd2 |