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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ca",
"O",
"Re"
] | 8 | A2BC | CaO2Re | Ca2 Re2 O4 | 3 | [
1,
1,
1
] | 3 | [
[
4.52046058,
0,
0
],
[
0,
4.52046058,
0
],
[
2.26023029,
2.26023029,
5.86166965
]
] | agm002870179 | [
[
0,
0,
0
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[
4.52046058,
2.26023029,
2.930834825
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[
2.26023029,
2.26023029,
0
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[
2.26023029,
4.52046058,
2.930834825
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[
3.781594824158253,
1.130115145,
1.4654174125
],
[
0.7388657558417476,
3.3903454349999995,
1.4654... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Re",
"Re",
"Ca",
"Ca",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.49688473,
0,
0
],
[
0,
-0.49688473,
0
],
[
0,
0,
1.3433442
]
] | -57.993406 | [
0,
0,
0,
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0,
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0,
0
] | [
[
0,
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0
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[
0,
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[
0,
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0
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[
0,
0,
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[
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0,
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0.00389193,
0,
0
],
[
0,
0.00389193,
0
],
[
0,
-0.00389193,
0
]
] | -0.000001 | 4.039086 | pbe | true | eb8e16a7e3dab480d002bddd6a39b86f_122_Ca2Re2O4 |
[
"Ca",
"O",
"Tl"
] | 28 | A4B2C | CaO4Tl2 | Ca4 Tl8 O16 | 3 | [
1,
1,
1
] | 3 | [
[
3.37740528,
0,
0
],
[
0,
10.25760193,
0
],
[
0,
0,
11.64657513
]
] | agm005882976 | [
[
0.84435132,
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4.077941482675558
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[
2.53305396,
2.6039737978658435,
7.568633647324443
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[
0.84435132,
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1.7453460823244422
],
[
2.53305396,
7.732774762865843,
9.901229047675558
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[
2.53305396,
0.747687067... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
[
0.58943063,
0,
0
],
[
0,
0.7466588,
0
],
[
0,
0,
0.64841104
]
] | -143.308493 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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0,
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[
0,
0.00252361,
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[
0,
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[
0,
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],
[
0,
0.00149135,
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[
0,
-0.00149135,
... | -0.000034 | 2.412443 | pbe | true | 9b0629f33345a1a2343032c0d2d97be1_62_Ca4Tl8O16 |
[
"Ca",
"O",
"Ta"
] | 8 | A2BC | Ca2OTa | Ca4 Ta2 O2 | 3 | [
1,
1,
1
] | 3 | [
[
6.7445767,
0,
0
],
[
0,
6.7445767,
0
],
[
3.37228835,
3.37228835,
4.30600416
]
] | agm002873295 | [
[
4.178911463543627,
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1.07650104
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[
2.565665236456373,
5.058432524999999,
1.07650104
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[
5.058432525,
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3.2295031199999995
],
[
8.430720875,
7.551199813543626,
3.2295031199999995
],
[
3.37228835,
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"O",
"O",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.25249675,
0,
0
],
[
0,
0.25249675,
0
],
[
0,
0,
1.0261003
]
] | -43.519344 | [
0,
0,
0,
0,
0,
0,
-0.001,
0.001
] | [
[
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0,
0
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[
0.00045431,
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[
0,
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0
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[
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.930226 | pbe | true | dbbffb2ee5ee858d1ed918216806224e_122_Ca4Ta2O2 |
[
"Ca",
"Pb",
"Pd"
] | 30 | A8B4C3 | Ca3Pb4Pd8 | Ca6 Pd16 Pb8 | 3 | [
1,
1,
1
] | 3 | [
[
8.29384758,
0,
4.78845488
],
[
2.76461586,
7.81951513,
4.78845488
],
[
0,
-0.000001,
9.57691075
]
] | agm005704593 | [
[
8.093061823935779,
5.722659098006622,
9.57691002547518
],
[
2.96540161606422,
2.0968550319933774,
9.576910484524817
],
[
6.8111467719678895,
2.0968554956798773,
7.356568141760063
],
[
4.24731666803211,
5.722658634320122,
11.797252368239937
],
[
6... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.2,
0.26666666666666666,
0.5333333333333333
] | [
[
7.149951,
4.3e-7,
-4.3e-7
],
[
4.3e-7,
7.149953,
-0.00000105
],
[
-4.3e-7,
-0.00000105,
7.149952
]
] | -139.299477 | [
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0,
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0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00259647,
0.00183598,
0
],
[
-0.00259647,
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0
],
[
0.00129824,
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[
-0.00129824,
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[
0.00129824,
-0.00183598,
0.00224861
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[
-0.00129824,
0.00183598,
-0.002248... | -0.000023 | 20.225008 | pbe | true | 92f896cc1b65751ecdd95df6c0e59dd3_225_Ca6Pd16Pb8 |
[
"Ca",
"Pd",
"Sm"
] | 7 | A3B2C2 | Ca2Pd2Sm3 | Ca2 Sm3 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
3.80219405,
0,
1.06847756
],
[
1.41919472,
6.14492903,
2.24909484
],
[
-0.38688257,
-0.25397779,
8.67604701
]
] | agm005559914 | [
[
1.2292086840099494,
2.9144416081510274,
2.925155685230193
],
[
3.6052975159900504,
2.9765096318489728,
9.068463724769806
],
[
1.901097025,
0,
0.53423878
],
[
2.4110131106543378,
4.8003478189260935,
6.019007507620366
],
[
2.423493089345662,
1.... | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Ca",
"Ca",
"Sm",
"Sm",
"Sm",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] | [
[
1.7798343,
0.02038547,
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],
[
0.02038548,
1.8537343,
-0.0725421
],
[
-0.02645669,
-0.07254204,
1.8665454
]
] | -31.856464 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00031818,
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0.00113226
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[
0.00031818,
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[
0,
0,
0
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[
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[
0.00072143,
-0.00079621,
-0.00256721
],
[
-0.00155035,
0.00546591,
0.00551695
],
... | 0 | 5.905259 | pbe | true | f4d7cc96e760a9e35a56688cadd70916_12_Ca2Sm3Pd2 |
[
"Ca",
"Pd",
"Pm"
] | 12 | ABC | CaPdPm | Ca4 Pm4 Pd4 | 3 | [
1,
1,
1
] | 3 | [
[
4.03716307,
-0.00000263,
0.00000268
],
[
-0.00000751,
10.32313026,
-0.09719701
],
[
0.00000729,
-0.80200499,
8.3760646
]
] | agm001053236 | [
[
0.000071116237106,
8.546734752816445,
4.632281049965551
],
[
4.037091733762894,
0.9743878871835544,
3.6465892200344485
],
[
2.018511339258487,
3.786397972631936,
0.49285766977234363
],
[
2.0186515107415137,
5.734724667368063,
7.786012600227656
],
[
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pd",
"Pd",
"Pd",
"Pd",
"Pm",
"Pm",
"Pm",
"Pm",
"Ca",
"Ca",
"Ca",
"Ca"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.5432649,
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0.00000365
],
[
-0.00000349,
2.6238098,
0.06653376
],
[
0.00000365,
0.06654146,
2.511077
]
] | -54.041194 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0.00235085
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[
0,
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-0.00235085
],
[
0,
0.00288892,
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[
0,
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[
0,
0.0023475,
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],
[
0,
0.0023475,
0.00207489
],
[
0,
-0.0023475,
-0.... | 0.000496 | 9.977092 | pbe | true | 4fb8dbcef3620d0cce761466d3481463_12_Ca4Pm4Pd4 |
[
"Ca",
"Ru",
"Zn"
] | 6 | A4BC | Ca4RuZn | Ca4 Zn1 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.35469428,
4.35469428
],
[
4.35469428,
0,
4.35469428
],
[
4.35469428,
4.35469428,
0
]
] | agm005478979 | [
[
5.4350691091106045,
3.2743194508893962,
5.4350691091106045
],
[
3.2743194508893962,
5.4350691091106045,
5.4350691091106045
],
[
5.4350691091106045,
5.4350691091106045,
3.2743194508893962
],
[
3.2743194508893962,
3.2743194508893962,
3.2743194508893962
]... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Zn",
"Ru"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
1.9555019,
0,
0
],
[
0,
1.9555019,
0
],
[
0,
0,
1.9555019
]
] | -13.397233 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.0014641,
0.0014641,
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],
[
0.0014641,
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],
[
-0.0014641,
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0.0014641
],
[
0.0014641,
0.0014641,
0.0014641
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000357 | 7.56853 | pbe | true | 13688eab37d8a1a51059247b464855c2_216_Ca4Zn1Ru1 |
[
"Ca",
"Sb",
"Se"
] | 6 | A3B2C | Ca2SbSe3 | Ca2 Sb1 Se3 | 3 | [
1,
1,
1
] | 3 | [
[
4.60616858,
0,
0
],
[
0,
5.50975785,
-2.18183639
],
[
0,
-0.28276606,
7.3337092
]
] | agm005895564 | [
[
2.30308429,
1.7572717647308698,
4.43761307241219
],
[
2.30308429,
3.4697200252691296,
0.71425973758781
],
[
0,
0,
0
],
[
2.30308429,
4.530373177523615,
3.3927118633240663
],
[
2.30308429,
0.6966186124763847,
1.7591609466759341
],
[
... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Sb",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
[
0.6900227,
0,
0
],
[
0,
0.41497952,
-0.01826389
],
[
0,
-0.01826389,
0.37609056
]
] | -25.519209 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00093532,
0.00236196
],
[
0,
-0.00093532,
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],
[
0,
0,
0
],
[
0,
0.00038773,
0.00097912
],
[
0,
-0.00038773,
-0.00097912
],
[
0,
0,
0
]
] | 0.000003 | 2.481881 | pbe | true | b59d8159e4a0edf5789974abc18da8cb_65_Ca2Sb1Se3 |
[
"Ca",
"Sm",
"Sn"
] | 4 | A2BC | Ca2SmSn | Ca2 Sm1 Sn1 | 3 | [
1,
1,
1
] | 3 | [
[
3.63474692,
0,
0
],
[
1.81737346,
3.14778317,
0
],
[
1.81737346,
1.04926106,
12.50107335
]
] | agm001991347 | [
[
1.8173752591997254,
1.0492620979197231,
9.318088806950385
],
[
5.452118580800274,
3.1477821320802764,
3.182984543049615
],
[
0,
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0
],
[
3.63474692,
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6.250536675
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Ca",
"Ca",
"Sn",
"Sm"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.5046917,
0,
0
],
[
0,
1.5046917,
0
],
[
0,
0,
1.554314
]
] | -12.456202 | [
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0.00191
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 | 3.679703 | pbe | true | 34824211fcd8466f0fc995ce3d60a448_166_Ca2Sm1Sn1 |
[
"Ca",
"Sn",
"Ti"
] | 12 | ABC | CaSnTi | Ca4 Ti4 Sn4 | 3 | [
1,
1,
1
] | 3 | [
[
4.39341462,
0,
0
],
[
0,
7.9281925,
0
],
[
0,
0,
8.86996459
]
] | agm002261107 | [
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[
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[
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],
[
3.295060965,
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],
[
3.295060965,
2.0988113... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Sn",
"Sn",
"Sn",
"Sn",
"Ti",
"Ti",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0
],
[
0,
3.0303483,
0
],
[
0,
0,
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]
] | -59.46078 | [
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0.056,
-0.059,
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-0.06,
-0.06,
1.292,
1.285,
1.292,
1.285
] | [
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[
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[
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[
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[
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[
0,
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[
0,
0.00168418,
-0.... | 7.60877 | 9.684798 | pbe | true | 9fc47ae4094f8d7d279d36f1da64d5da_62_Ca4Ti4Sn4 |
[
"Ca",
"Sn",
"Te"
] | 10 | A2B2C | CaSn2Te2 | Ca2 Sn4 Te4 | 3 | [
1,
1,
1
] | 3 | [
[
8.48570926,
0,
0
],
[
0,
8.48570926,
0
],
[
0,
0,
4.29995632
]
] | agm002967267 | [
[
0,
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0
],
[
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4.24285463,
0
],
[
1.62751855923483,
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[
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],
[
6.858190700765171,
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2.14997816
],
[
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... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Ca",
"Ca",
"Te",
"Te",
"Te",
"Te",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
1.9992459,
0,
0
],
[
0,
1.9992459,
0
],
[
0,
0,
2.7434406
]
] | -36.131004 | [
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0.001,
0.001,
-0.001,
0,
0,
0.002,
-0.002,
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0.002
] | [
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[
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[
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[
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[
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[
0.00865548,
-0.00865548,
0
],
[
0.02236327,
0.02236327,
0
],
[
0.02236327,
... | -0 | 9.221925 | pbe | true | 058cc2fa2e6f4af2b9533acc361f5f97_127_Ca2Sn4Te4 |
[
"Cd",
"Co",
"Cr"
] | 3 | ABC | CdCoCr | Cr1 Cd1 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
4.24900578,
0,
0
],
[
2.12450289,
3.67974695,
0
],
[
2.12450289,
1.22658232,
3.46929869
]
] | agm003815298 | [
[
0,
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0
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[
4.24900578,
2.4531646350000003,
1.734649345
],
[
6.37350867,
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]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Cd",
"Co",
"Cr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
5.7198443,
0
],
[
0,
0,
5.7198443
]
] | -14.848041 | [
0.058,
-1.248,
3.131
] | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | 2.254321 | 4.995096 | pbe | true | a913fe5a821310f90037d7d05d2ca020_216_Cr1Cd1Co1 |
[
"Cd",
"Os",
"Rh"
] | 3 | ABC | CdOsRh | Cd1 Os1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.06596975,
3.06596975
],
[
3.06596975,
0,
3.06596975
],
[
3.06596975,
3.06596975,
0
]
] | agm004080327 | [
[
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],
[
0,
0,
0
],
[
3.06596975,
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3.06596975
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Cd",
"Os",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
9.014999,
0
],
[
0,
0,
9.014999
]
] | -15.191289 | [
0.028,
1.593,
0.557
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.253027 | 4.314007 | pbe | true | 7e33489c2027d5292df1242ceae56df5_216_Cd1Os1Rh1 |
[
"Cd",
"Cr",
"In"
] | 4 | A2BC | CdCrIn2 | Cr1 Cd1 In2 | 3 | [
1,
1,
1
] | 3 | [
[
5.11264412,
-0.1965297,
-0.09491129
],
[
4.14698324,
2.99671217,
-0.09491129
],
[
1.0070907,
0.30455197,
5.41353988
]
] | agm004094625 | [
[
7.700038545,
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3.917787975
],
[
2.5666795149999997,
0.7761836099999999,
1.305929325
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[
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-0.10674531830822738
],
[
5.174445788550765,
1.5647921714709698,
2.5287813883082273
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Cd",
"Cr",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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],
[
0.01265741,
5.654378,
0.00431157
],
[
0.0142571,
0.00431146,
5.606451
]
] | -14.839543 | [
-0.042,
3.59,
-0.045,
-0.045
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00292764,
0.00088534,
0.0016798
],
[
-0.00292764,
-0.00088534,
-0.0016798
]
] | 3.792462 | 2.049156 | pbe | true | 5c6f49edb1912e176f76eeeaf554ecaf_12_Cr1Cd1In2 |
[
"Cd",
"Cr",
"Rh"
] | 10 | A2B2C | Cd2Cr2Rh | Cr4 Cd4 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
7.648837,
0,
0
],
[
0,
7.648837,
0
],
[
0,
0,
2.91703894
]
] | agm002971833 | [
[
0.6644341242835801,
4.48885262428358,
1.45851947
],
[
4.48885262428358,
6.9844028757164205,
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[
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[
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1.45851947
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[
0,
0,
0
],
[
3... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Cr",
"Cr",
"Cr",
"Cr",
"Rh",
"Rh",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
8.318888,
0,
0
],
[
0,
8.318888,
0
],
[
0,
0,
5.841616
]
] | -50.013498 | [
0.202,
0.209,
0.203,
0.208,
-0.08,
-0.089,
0.002,
0.001,
0.002,
0.001
] | [
[
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0.0202754,
0
],
[
0.0202754,
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0
],
[
-0.0202754,
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[
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[
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[
0,
0,
0
],
[
-0.00112934,
-0.00112934,
0
],
[
-0.00112934,
0.... | 0.720887 | 11.747165 | pbe | true | 63395296ab67d885ba4fe8a3bfe8c576_127_Cr4Cd4Rh2 |
[
"Cd",
"Cu",
"Er"
] | 3 | ABC | CdCuEr | Cd1 Cu1 Er1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.332088,
3.332088
],
[
3.332088,
0,
3.332088
],
[
3.332088,
3.332088,
0
]
] | oqmd-3399162 | [
[
1.6660399999999986,
1.6660399999999986,
1.6660399999999986
],
[
4.998129999999999,
4.998129999999999,
4.998129999999999
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Cd",
"Cu",
"Er"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
21.9754,
0,
0
],
[
0,
21.9754,
0
],
[
0,
0,
21.9754
]
] | -8.1944 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000253 | null | pbe | true | 94acfd961b6215151c1bc2e1e8e0da29_216_Er1Cd1Cu1 |
[
"Cd",
"Cu",
"Fe"
] | 4 | A2BC | CdCu2Fe | Cd1 Fe1 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.7643398,
0.01125853,
0.07897623
],
[
3.96515493,
2.64132673,
0.07897623
],
[
0.98355093,
0.2988664,
4.55778546
]
] | agm004156173 | [
[
2.442573812237926,
0.7422119472799266,
1.1256835964259582
],
[
1.0731741809656108,
0.32609974191650815,
4.524239859160035
],
[
7.239842937100904,
2.1999326681928393,
3.487829973030706
],
[
4.797528479860049,
1.4577995296220616,
2.4936388658054454
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cd",
"Cu",
"Cu",
"Fe"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.383337,
0.08248247,
-0.09378008
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[
0.08248247,
-2.6297183,
-0.02849646
],
[
-0.09378129,
-0.02849682,
-2.6925707
]
] | -16.54541 | [
-0.012,
0.05,
0.051,
2.751
] | [
[
-0.00160602,
-0.00048801,
-0.00048022
],
[
0.00429634,
0.0013055,
-0.00500368
],
[
-0.00564511,
-0.00171535,
-0.00330982
],
[
0.0029548,
0.00089786,
0.00879372
]
] | 2.792069 | 2.974866 | pbe | true | 6f04346f621e4171bc2d5afcb6f0d3e5_8_Cd1Fe1Cu2 |
[
"Cd",
"Er",
"Th"
] | 6 | ABC | CdErTh | Er2 Th2 Cd2 | 3 | [
1,
1,
1
] | 3 | [
[
3.2834195,
0,
0
],
[
0,
8.3728764,
0
],
[
0,
0,
6.18460354
]
] | agm001022820 | [
[
1.64170975,
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1.546150885
],
[
1.64170975,
6.539200559934841,
4.638452655
],
[
0,
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[
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1.546150885
],
[
0,
4.1864382,
3.09230177
],
[
0,
4.1864382,
0
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Cd",
"Cd",
"Th",
"Th",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.9115896,
0,
0
],
[
0,
1.8483348,
0
],
[
0,
0,
1.867191
]
] | -25.446608 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00249631,
0
],
[
0,
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0
],
[
0,
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0
],
[
0,
0.00379407,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00015 | 7.331928 | pbe | true | 0a387bb05fcd8f0dadb87190ffa50435_51_Er2Th2Cd2 |
[
"Cd",
"Er",
"Zr"
] | 5 | A2B2C | Cd2ErZr2 | Er1 Zr2 Cd2 | 3 | [
1,
1,
1
] | 3 | [
[
4.06555188,
1e-8,
-0.8683909
],
[
-0.18548626,
4.06131867,
-0.86839083
],
[
-0.47535634,
-0.49756254,
7.72557696
]
] | agm005958121 | [
[
0,
0,
0
],
[
2.765114175,
0.766548405,
2.9943975975
],
[
0.639595105,
2.7972077350000006,
2.9943976325
],
[
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5.536599162349804
],
[
2.222106619875539,
2.3259098367079845,
0.4521960676501962
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Er",
"Zr",
"Zr",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
3.313706,
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],
[
0.00103501,
3.3138008,
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],
[
0.00463057,
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[
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0.003172... | 0.000005 | 1.720134 | pbe | true | a9eb457f91eb7f60962438a54c7a57f1_12_Cd2In2F7 |
[
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[
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... | 0.000001 | 13.447607 | pbe | true | ad1323856ddf5bfc56e8bb7c29acc116_62_La8Cd8Ga16 |
[
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1,
1
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] | 4.621705 | 4.77666 | pbe | true | 2945dd48723267ac4d96fbd563ba34af_122_V2Cd4Ga2 |
[
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1
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[
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[
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1
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[
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1
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-0.0017328... | 0 | 2.193824 | pbe | true | cf39e0e0b07f63c41165f12296c1cea5_139_Li4Cd4Hg1 |
[
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1,
1
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[
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-0.002... | 0 | 3.030937 | pbe | true | 14ad58bcb0f6df2b524c800e89a71024_71_Cd5Hg1Rh2 |
[
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1,
1
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[
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] | -15.034552 | [
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] | [
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[
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[
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]
] | 0 | 2.945831 | pbe | true | 75fb59bff9c96093eb3d9c6b5c739907_44_Cd1In1Ni2 |
[
"Cd",
"In",
"Na"
] | 20 | A5B3C2 | Cd5In3Na2 | Na4 Cd10 In6 | 3 | [
1,
1,
1
] | 3 | [
[
6.19037883,
-0.07827681,
-0.32038831
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[
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[
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] | agm005605252 | [
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... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
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"Cd",
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"In",
"In",
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"In",
"In",
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] | 2023-11-16 06:57:59 | [
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[
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-0.00004281... | -0 | 6.846091 | pbe | true | 6b92be09a2a64b46f6d78e1ef158b815_15_Na4Cd10In6 |
[
"Cd",
"In",
"Sm"
] | 6 | A3B2C | Cd2InSm3 | Sm3 Cd2 In1 | 3 | [
1,
1,
1
] | 3 | [
[
3.77333278,
0,
0
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[
0,
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Cd",
"Cd",
"In"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -20.964401 | [
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[
0,
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[
0,
0,
0
]
] | 0.298511 | 7.977339 | pbe | true | bd848a15fb73090c8e021bfe9047c01b_123_Sm3Cd2In1 |
[
"Cd",
"In",
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] | 11 | A5B4C2 | Cd5In4Tl2 | Tl2 Cd5 In4 | 3 | [
1,
1,
1
] | 3 | [
[
1.6786899,
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[
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] | agm005661781 | [
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[
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3.038152... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
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"Cd",
"Cd",
"Cd",
"Cd",
"In",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
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],
[
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] | -19.920027 | [
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[
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[
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[
... | 0 | 4.528958 | pbe | true | 73a378aef1af90efc477e1af037d2e60_12_Tl2Cd5In4 |
[
"Cd",
"K",
"Si"
] | 4 | A2BC | CdK2Si | K2 Cd1 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
5.39454418,
0,
0
],
[
2.69727209,
4.6718123,
0
],
[
2.69727209,
1.55727077,
4.40462688
]
] | agm004049277 | [
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0,
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0
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[
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],
[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Cd",
"K",
"K",
"Si"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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[
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2.0549734,
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[
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]
] | -7.774795 | [
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[
0,
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[
0,
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[
0,
0,
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]
] | -0.000001 | 0.354236 | pbe | true | a44a373435bb6d73236f5e1bd25de1f6_216_K2Cd1Si1 |
[
"Cd",
"K",
"Tc"
] | 4 | A2BC | CdK2Tc | K2 Cd1 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.11424854,
4.11424854
],
[
4.11424854,
0,
4.11424854
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[
4.11424854,
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0
]
] | agm002687683 | [
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[
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[
0,
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0
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"K",
"Tc",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.130422,
0,
0
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[
0,
2.130422,
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[
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2.130422
]
] | -8.983664 | [
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3.082,
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] | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 3.383393 | 2.766114 | pbe | true | 11ec48cd8c64345391acddf0feef4990_225_K2Cd1Tc1 |
[
"Cd",
"La",
"Tl"
] | 8 | A4B3C | CdLa4Tl3 | La4 Tl3 Cd1 | 3 | [
1,
1,
1
] | 3 | [
[
5.38374992,
-0.00968304,
-1.45018548
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[
-0.39613061,
5.37500992,
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[
-0.46290349,
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]
] | agm005931755 | [
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[
2.69187496,
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[
1.5279281746139806,
1.61650496... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Tl",
"Tl",
"Tl",
"Cd",
"La",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.375
] | [
[
2.7950459,
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[
-0.00276376,
2.794203,
0.05336057
],
[
0.05066807,
0.05344378,
2.9726014
]
] | -30.932547 | [
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0,
-0.002,
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[
0,
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[
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[
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[
0.00006876,
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[
-0.00106928,
0.00000368,... | -0.016016 | 11.425838 | pbe | true | 25c26494201f5ec0efd00ebe2d1fac9b_139_La4Tl3Cd1 |
[
"Cd",
"Li",
"Ru"
] | 3 | ABC | CdLiRu | Li1 Cd1 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
6.67109597,
0.00485605,
0
],
[
5.51613425,
3.75177398,
0
],
[
-6.09361663,
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1.96043679
]
] | agm004235009 | [
[
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[
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1.2199465561282479,
0
],
[
8.198321494619888,
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0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Cd",
"Li",
"Ru"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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[
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],
[
-0.00000397,
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5.1143866
]
] | -11.312205 | [
0.005,
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1.163
] | [
[
0.00091335,
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0
],
[
0.00361209,
0.0011134,
0
],
[
-0.00452544,
-0.00139494,
0
]
] | 1.174818 | 1.896361 | pbe | true | a10977112c05e3a81983b6f0697fb04b_107_Li1Cd1Ru1 |
[
"Cd",
"Li",
"Tl"
] | 4 | A2BC | CdLi2Tl | Li2 Tl1 Cd1 | 3 | [
1,
1,
1
] | 3 | [
[
9.66016957,
-0.00458099,
-0.00269618
],
[
9.11194996,
3.20800016,
-0.00269618
],
[
9.11194996,
1.55493338,
2.80596765
]
] | agm004370424 | [
[
20.9130521175,
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[
27.85888320423316,
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[
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1.4028172646306925
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[
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]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"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"]}] | [
"Cd",
"Li",
"Li",
"Tl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.836447,
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[
0.04527151,
3.5788803,
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],
[
0.026645,
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]
] | -7.615147 | [
0,
0,
0,
0
] | [
[
0,
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[
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[
0.00299584,
0.00051123,
0.00030089
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[
0,
0,
0
]
] | -0.000026 | 2.01746 | pbe | true | 59c4396541c73aa67edd4ece518cbdca_166_Li2Tl1Cd1 |
[
"Cd",
"Mg",
"S"
] | 4 | A2BC | CdMgS2 | Mg1 Cd1 S2 | 3 | [
1,
1,
1
] | 3 | [
[
4.1155496,
0,
0
],
[
0,
4.11554843,
0
],
[
0,
0,
5.78471329
]
] | agm002161183 | [
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[
2.0577748,
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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": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"S",
"S",
"Mg",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.5116856,
0,
0
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[
0,
2.511827,
0
],
[
0,
0,
2.0232983
]
] | -14.87154 | [
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0,
0,
0
] | [
[
0,
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[
0,
0,
0.00049104
],
[
0,
0,
-8.8e-7
],
[
0,
0,
7.4e-7
]
] | 0 | 0 | pbe | true | e14b2439259eba2a1b7f1cd359e48d56_115_Mg1Cd1S2 |
[
"Cd",
"Mg",
"Se"
] | 4 | A2BC | Cd2MgSe | Mg1 Cd2 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
7.96079309,
-0.03395358,
-0.02040758
],
[
7.02203839,
3.75051413,
-0.02040758
],
[
7.02203839,
1.74184906,
3.32155605
]
] | agm004254747 | [
[
0.1783070008975009,
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[
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[
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1.3646024025,
0.8201852224999999
],
[
16.5036524025,
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2.4605556675
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"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"]}] | [
"Cd",
"Cd",
"Mg",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.4043128,
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[
0.01110851,
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],
[
0.00667669,
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]
] | -7.598435 | [
0,
0,
0,
0
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[
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1,
1,
1
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... | -0 | 2.20292 | pbe | true | 52e7ecd04c7f8e6cc1593760e637acbf_72_Mg6Cd2Sn4 |
[
"Cd",
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1,
1,
1
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... | -0.000004 | 3.174678 | pbe | true | 0f27ed0df4cb1363d5d4a58e79310c2b_225_Mg7Tl2Cd1 |
[
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1,
1,
1
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3.96490053,
0,
0
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[
0,
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... | 8.113389 | 12.772883 | pbe | true | 592097795b5c3cf4f0dd8862e7ceb728_123_Mn2Cd1Pt9 |
[
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1,
1,
1
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0,
0
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[
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[
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... | -0.008251 | null | pbe | true | 77d5189d0eb62fc4c5ad539cbc98814d_194_Ta8Cd2N6 |
[
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1,
1,
1
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0,
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0,
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[
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[
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] | 0.333504 | 10.984662 | pbe | true | 57cf2a428e0e21fc8707982965dbd6ca_216_Sr4Cd1Ni1 |
[
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1,
1,
1
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0,
0
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[
0,
7.34756941,
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[
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... | 0 | 10.336504 | pbe | true | bf375f4dc61ed798ed5cc5f1c36ad96d_14_Cd4Pb4O12 |
[
"Cd",
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1,
1,
1
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[
3.83391836,
0,
0
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[
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[
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[
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5.2789308757... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
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... | 0 | 0 | pbe | true | ebe50193c810490ee44a29a4bb05e40c_12_Ta2Cd2O6 |
[
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1,
1,
1
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[
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-1.... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
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[
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1,
1,
1
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0
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Cd",
"Pt",
"Sr"
] | 2023-11-16 06:57:59 | [
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[
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] | -9.416467 | [
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[
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[
0,
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0
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] | -0.00001 | 1.587166 | pbe | true | 92650b51a18bb4dcc5b6a4b06eb52856_216_Sr1Cd1Pt1 |
[
"Cd",
"Pt",
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] | 4 | A2BC | Cd2PtTa | Ta1 Cd2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.31870874,
3.31870874
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[
3.31870874,
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[
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] | agm002658503 | [
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Cd",
"Cd",
"Pt",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0.749481 | 3.035381 | pbe | true | 2cb19001609ac40e2302b16a364ed784_225_Ta1Cd2Pt1 |
[
"Cd",
"Pt",
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] | 4 | A2BC | CdPtTa2 | Ta2 Cd1 Pt1 | 3 | [
1,
1,
1
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[
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0,
0
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[
0,
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Cd",
"Pt",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
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] | -0.000006 | 2.349391 | pbe | true | 6fab9452a6ef982b50c9e8b79b2f7c08_25_Ta2Cd1Pt1 |
[
"Cd",
"Rh",
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] | 14 | A3B3C | Cd3RhSr3 | Sr6 Cd6 Rh2 | 3 | [
1,
1,
1
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[
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0,
0.65129513
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[
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[
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"Cd",
"Cd",
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] | 2023-11-16 06:57:59 | [
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[
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0.0005666... | -0 | 9.152859 | pbe | true | d9969c8beb33e9ee7ee960c67e0da79e_12_Sr6Cd6Rh2 |
[
"Cd",
"Rh",
"Tc"
] | 4 | A2BC | CdRhTc2 | Cd1 Tc2 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.23444463,
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[
2.23444463,
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Cd",
"Rh",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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] | -27.489016 | [
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] | 1.15438 | 4.311895 | pbe | true | a2a1e105f44ab07dd523928d837da219_216_Cd1Tc2Rh1 |
[
"Cd",
"Ru",
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] | 3 | ABC | CdRuSc | Sc1 Cd1 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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"Cd",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 1.736755 | pbe | true | ee57ed6ab18e471df8a8a33b94b1f3a0_216_Sc1Cd1Ru1 |
[
"Cd",
"Ru",
"Sc"
] | 4 | A2BC | CdRu2Sc | Sc1 Cd1 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
2.97556371,
0,
0
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[
0,
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[
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"Cd",
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"Ru",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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] | -0.000005 | 3.468352 | pbe | true | 04847d336bbaf4ad01ffeaf711aa54e8_25_Sc1Cd1Ru2 |
[
"Cd",
"Ru",
"Tc"
] | 10 | A2B2C | CdRu2Tc2 | Cd2 Tc4 Ru4 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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[
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[
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6.70348... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
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"Ru",
"Tc",
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[
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[
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[
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0.007... | 0 | 6.979329 | pbe | true | 0f1830ed1af8b28d75333eb169923f56_127_Cd2Tc4Ru4 |
[
"Cd",
"Sc",
"Y"
] | 6 | ABC | CdScY | Y2 Sc2 Cd2 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Sc",
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"Y",
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] | 2023-11-16 06:57:59 | [
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[
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[
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0.00133786,... | 0 | 3.529653 | pbe | true | ec61ad0ed6d6fba54af59bf454c75444_194_Y2Sc2Cd2 |
[
"Cd",
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"Tl"
] | 6 | A3B2C | CdTh2Tl3 | Th2 Tl3 Cd1 | 3 | [
1,
1,
1
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0
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[
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[
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[
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... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Th",
"Th",
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"Tl",
"Tl",
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] | 2023-11-16 06:57:59 | [
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0.5
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[
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] | -0 | 2.76714 | pbe | true | afe7c717470539ccf88b1e2b57f3f703_25_Th2Tl3Cd1 |
[
"Ce",
"Cl",
"V"
] | 14 | A5BC | CeCl5V | Ce2 V2 Cl10 | 3 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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[
3.942315342e-7,
13.911806... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
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"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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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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0.000... | 1.890519 | 16.587933 | pbe | true | a1bf39b9095ab52cafdcb9eedf0aeb38_87_Ce2Dy8Ge8 |
[
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1,
1
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0.0057617,... | 1.978344 | 23.913834 | pbe | true | 20c2849c249f527cea7eda6d51ea359c_12_Ce2Pr4Er6 |
[
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1,
1
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0.00... | 6.035713 | 39.676327 | pbe | true | 6f93134bab3aad1d14e6f488f80fb26d_36_Ce6Ga2S12 |
[
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1,
1
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[
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1,
1
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0.00136... | 1.010691 | 10.033872 | pbe | true | 8685ff1961a96fa6cae6290388184c30_12_Ce2Hf2Ge2 |
[
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1
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] | 1.9484 | 13.310279 | pbe | true | 5c11cdf3befad15fcaf60ea64ccc4f1d_166_Ce2Ge1I1 |
[
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... | 1.25986 | 22.59907 | pbe | true | 4fda262d5f3d68ab102cc10e93f7178c_59_Ce6Ge10Ir12 |
[
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1
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0.65957620574023... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Ce",
"Tm",
"Tm",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.125,
0.625,
0.25
] | [
[
2.0251813,
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],
[
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[
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[
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[
0.0014432,
0.001662... | 1.167907 | 9.360845 | pbe | true | f46e26000c438d9b33b44b3ea5c18dbc_139_Ce1Tm2Mg5 |
[
"Ce",
"N",
"P"
] | 9 | A6B2C | CeN6P2 | Ce1 P2 N6 | 3 | [
1,
1,
1
] | 3 | [
[
3.71568984,
0,
0
],
[
1.85784492,
4.98318453,
0.06893742
],
[
1.85784492,
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]
] | agm003505298 | [
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5.573532883576631,
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[
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... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Ce",
"P",
"P",
"N",
"N",
"N",
"N",
"N",
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] | 2023-11-16 06:57:59 | [
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[
0,
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],... | 0 | -0.044507 | pbe | true | 47eaa78cc714d1631363f21e6ab9e73b_12_Ce1P2N6 |
[
"Ce",
"Nb",
"Sm"
] | 4 | A2BC | CeNbSm2 | Ce1 Sm2 Nb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.26445412,
0,
0
],
[
1.63222706,
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0
],
[
1.63222706,
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] | agm002008958 | [
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[
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] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Nb",
"Ce",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0
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[
0,
1.5489557,
0
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[
0,
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]
] | -23.166336 | [
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[
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[
0,
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[
0,
0,
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]
] | 0.275685 | 8.543019 | pbe | true | 15fce9b484e6bb61c22b216c9de06417_166_Ce1Sm2Nb1 |
[
"Ce",
"O",
"Pu"
] | 14 | A5BC | CeO5Pu | Ce2 Pu2 O10 | 3 | [
1,
1,
1
] | 3 | [
[
5.37430958,
-0.01698562,
2.02058444
],
[
1.18078622,
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],
[
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] | agm005748371 | [
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
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"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
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[
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[
0.00397162,
0.00098148,
-0.00225743... | 4.007829 | 8.88516 | pbe | true | 5dc4ad43114d01272620c498694e7c3f_15_Ce2Pu2O10 |
[
"Ce",
"O",
"Th"
] | 12 | A8B3C | Ce3O8Th | Ce3 Th1 O8 | 3 | [
1,
1,
1
] | 3 | [
[
5.50468774,
0,
0
],
[
0,
5.50468774,
0
],
[
0,
0,
5.50468874
]
] | agm005974463 | [
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0
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0,
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[
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],
[
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4.117361050716786,
1.387326941309... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Ce",
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"Ce",
"Th",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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[
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-0.000... | -0.000001 | 0 | pbe | true | 69957c0916cb228eca78be3240f7526d_221_Ce3Th1O8 |
[
"Ce",
"Pr",
"Tb"
] | 14 | A8B5C | CePr8Tb5 | Tb5 Ce1 Pr8 | 3 | [
1,
1,
1
] | 3 | [
[
7.84588633,
1.84625519,
-3.67792853
],
[
-2.62027022,
8.03372295,
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],
[
-0.94402758,
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8.61359555
]
] | agm006113267 | [
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6.335428266661619,
3.749110197612993,
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[
0.11564759238733971,
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[
3.452605020143706,
0.000009838053547390119,
2.46902995126315... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
"Tb",
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"Tb",
"Tb",
"Ce",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr"
] | 2023-11-16 06:57:59 | [
0.07142857142857142,
0.5714285714285714,
0.35714285714285715
] | [
[
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[
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[
0.02463743,
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[
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[
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0,
0.00131697
... | 0.752083 | 24.350168 | pbe | true | 10d3f725b26b4dc158a21152391acd2c_5_Tb5Ce1Pr8 |
[
"Ce",
"Pu",
"Rh"
] | 12 | A9B2C | Ce2PuRh9 | Ce2 Pu1 Rh9 | 3 | [
1,
1,
1
] | 3 | [
[
4.05764661,
0,
0
],
[
0,
4.0576456,
0
],
[
0,
0,
12.15938728
]
] | agm005893368 | [
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[
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[
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[
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0... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Ce",
"Ce",
"Pu",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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0.75
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0
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[
0,
11.025236,
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[
0,
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]
] | -99.013481 | [
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[
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[
0,
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[
0,
0,
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],
... | 3.25895 | 19.887617 | pbe | true | 813d02912e06f233855f28e36888008c_123_Ce2Pu1Rh9 |
[
"Ce",
"Rh",
"Sn"
] | 11 | A7B2C2 | Ce2Rh7Sn2 | Ce2 Sn2 Rh7 | 3 | [
1,
1,
1
] | 3 | [
[
5.55722175,
-0.64037374,
-0.49617081
],
[
-0.47849752,
7.20078219,
0.4557462
],
[
-0.84089758,
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5.51609431
]
] | agm003323337 | [
[
3.969599688429478,
0.6066354364577474,
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[
0.2682269615705218,
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[
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[
1.0029312761218045,
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],
[... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Ce",
"Ce",
"Sn",
"Sn",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] | [
[
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[
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],
[
0.2042424,
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8.685867
]
] | -74.967312 | [
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] | [
[
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[
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[
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[
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[
0.00019683,
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[
0.00578997,
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... | 0.00002 | 9.718042 | pbe | true | dd4884415ed0b9d0b7e5f08619fc0113_12_Ce2Sn2Rh7 |
[
"Ce",
"Sc",
"Th"
] | 16 | A14BC | Ce14ScTh | Ce14 Th1 Sc1 | 3 | [
1,
1,
1
] | 3 | [
[
6.17189109,
2.30653572,
-0.00000117
],
[
0.59811153,
6.56160118,
-0.00000118
],
[
-0.00000206,
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10.89967292
]
] | agm005800356 | [
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2.2370064713010342,
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[
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],
[
5.62824868576838,
6.079539677047533,
5.449834723919053
],
[
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
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"Ce",
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"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
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"Th",
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] | 2023-11-16 06:57:59 | [
0.875,
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] | [
[
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[
0.1437292,
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],
[
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]
] | -94.933389 | [
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0,
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] | [
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[
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[
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0
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[
0.00136173,
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],
[
-0.00064186,
0.001... | 0.000142 | 48.622402 | pbe | true | 1829f1d7b8b21c4786f97eb8e36f51cf_38_Ce14Th1Sc1 |
[
"Ce",
"Si",
"Sn"
] | 9 | A6B2C | Ce6SiSn2 | Ce6 Si1 Sn2 | 3 | [
1,
1,
1
] | 3 | [
[
5.10982928,
0,
-0.16892097
],
[
0,
6.84547608,
0
],
[
-2.2539112,
-3.42273804,
8.17812558
]
] | agm003487825 | [
[
0.09613435866663664,
1.390962507472093,
2.6591640277828983
],
[
2.7597837213333625,
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5.350040582217102
],
[
2.7597837213333625,
2.0317755325279063,
5.350040582217102
],
[
2.55491464,
1.3948743205506289,
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],
[
0.096... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Si",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
[
2.8531802,
0,
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[
0,
2.889448,
0
],
[
-0.16318646,
0,
2.7649233
]
] | -51.168721 | [
0.939,
0.939,
0.939,
0.794,
0.939,
0.794,
-0.027,
-0.037,
-0.037
] | [
[
0.00121863,
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[
-0.00121863,
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0.00173088
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[
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[
0,
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[
0.00121863,
0.00690389,
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],
[
0,
-0.00349105,
0
],
[
0,
... | 6.198271 | 25.720915 | pbe | true | 84fb6376420e18d3f9ed56279d615ee9_12_Ce6Si1Sn2 |
[
"Cl",
"Cs",
"Tc"
] | 9 | A6B2C | Cl6Cs2Tc | Cs2 Tc1 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
7.49342104,
0,
0
],
[
3.74671052,
6.48949298,
0
],
[
3.74671052,
2.16316433,
6.11835266
]
] | agm003268077 | [
[
3.74671052,
2.1631643274999997,
1.529588165
],
[
11.24013156,
6.489492982499999,
4.588764495
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[
0,
0,
0
],
[
7.493421039999999,
1.9452702557426675,
1.3755137892595022
],
[
7.49342104,
6.707387054257332,
4.742838870740498
],
[
5.... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"Tc",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] | [
[
-0.00551962,
0,
0
],
[
0,
-0.00551962,
0
],
[
0,
0,
-0.00551962
]
] | -35.704621 | [
0.005,
0.005,
2.318,
0.047,
0.047,
0.047,
0.047,
0.047,
0.047
] | [
[
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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[
0,
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[
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-0.00016198
],
[
0.00019839,
-0.00011454,
0.00016198
],
[
-0.00019839,... | 3 | -0.002009 | pbe | true | 1772c28eb9936ac89efea65921a5a633_225_Cs2Tc1Cl6 |
[
"Cl",
"Cu",
"Ga"
] | 10 | A3BC | Cl3CuGa | Ga2 Cu2 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
7.29918055,
0,
0
],
[
3.22939077,
5.82728781,
0
],
[
3.23122893,
1.50126709,
5.62696144
]
] | agm002205214 | [
[
0.0774731959233653,
0.032516738841739896,
0.0327408690259408
],
[
6.955186323592887,
3.7041908746066334,
2.835984232999691
],
[
3.5331387829175167,
1.7334740139302494,
1.6578114968494064
],
[
10.417658069760213,
5.720633558636937,
4.0655807006274625
],... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Cu",
"Cu",
"Ga",
"Ga",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-0.78773475,
-0.25480738,
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],
[
-0.25480744,
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],
[
-0.14053676,
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]
] | -30.805728 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.01584304,
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0.00415082
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[
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0.00490164
],
[
0.0075179,
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[
0.00701289,
0.0006968,
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[
0.00157079,
-0.01107521,
0.00020502
],
[
0.00513101,
-0.01225559,... | 0.000015 | 2.153039 | pbe | true | cdf8496b400750c7ea3170553df2ff7a_1_Ga2Cu2Cl6 |
[
"Cl",
"Cu",
"Mn"
] | 4 | A2BC | Cl2CuMn | Mn1 Cu1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.51684182,
-0.02764578,
0.05397706
],
[
4.55763531,
3.10874063,
0.05397706
],
[
0.80057488,
0.24484121,
5.34145067
]
] | agm004086554 | [
[
7.96515185709786,
2.4359962376764033,
3.349673477099972
],
[
4.465863095200738,
1.365802674593203,
4.521568344443918
],
[
1.2283970833846478,
0.37568281730210407,
4.109404469038918
],
[
3.4537408673225034,
1.0562635728767014,
1.5349116178316988
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Mn",
"Cu",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.74215454,
-0.05614048,
-0.03146836
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[
-0.05614048,
-0.5757575,
-0.00962402
],
[
-0.03146802,
-0.00962392,
-0.7673527
]
] | -18.262584 | [
4.065,
0.045,
0.019,
0.044
] | [
[
0.00067967,
0.00020787,
-0.00598797
],
[
-0.01833365,
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0.00034617
],
[
0.00780629,
0.00238741,
-0.00026443
],
[
0.00984769,
0.00301174,
0.00590623
]
] | 4.370932 | 1.18377 | pbe | true | cc06a8a94dcc6ea6e342a982f1f1fb13_8_Mn1Cu1Cl2 |
[
"Cl",
"Cu",
"Te"
] | 6 | ABC | ClCuTe | Cu2 Te2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.42188489,
0,
0
],
[
0,
5.43518443,
0
],
[
0,
0,
20.85296111
]
] | agm2000135789 | [
[
0,
0,
11.144729938051505
],
[
1.710942445,
2.717592215,
9.708231380478104
],
[
1.710942445,
0,
9.040871146660217
],
[
0,
2.717592215,
11.81208975481017
],
[
0,
0,
7.499999973727876
],
[
1.710942445,
2.717592215,
13.3529611... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Te",
"Te",
"Cu",
"Cu",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-0.5983489,
0,
0
],
[
0,
-0.9414576,
0
],
[
0,
0,
-1.3868638
]
] | -19.430109 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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],
[
0,
0,
0.00485772
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[
0,
0,
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[
0,
0,
0.01237985
],
[
0,
0,
0.00233862
],
[
0,
0,
-0.00233862
]
] | -0.000001 | 3.756415 | pbe | true | 9512faee0d33e3c1a5a8ec6e43b527b6_59_Cu2Te2Cl2 |
[
"Cl",
"F",
"Fe"
] | 4 | A2BC | ClF2Fe | Fe1 Cl1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.93135612,
2.93135612
],
[
2.93135612,
0,
2.93135612
],
[
2.93135612,
2.93135612,
0
]
] | agm002672357 | [
[
1.46567806,
1.46567806,
1.46567806
],
[
4.3970341799999995,
4.3970341799999995,
4.3970341799999995
],
[
2.93135612,
2.93135612,
2.93135612
],
[
0,
0,
0
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"F",
"F",
"Fe",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.4535809,
0,
0
],
[
0,
2.4535809,
0
],
[
0,
0,
2.4535809
]
] | -14.081531 | [
0.146,
0.146,
4.054,
0.505
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.000001 | 1.08807 | pbe | true | e4eb9b9d3bcbeede6050c13de7e88d79_225_Fe1Cl1F2 |
[
"Cl",
"F",
"Sr"
] | 8 | A2BC | ClFSr2 | Sr4 Cl2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
6.48223784,
0,
0
],
[
0,
6.48223784,
0
],
[
3.24111892,
3.24111892,
6.22182141
]
] | agm002824968 | [
[
4.543358302687661,
1.62055946,
1.5554553525
],
[
1.9388795373123382,
4.861678379999999,
1.5554553525
],
[
4.86167838,
5.1799984573123385,
4.6663660575
],
[
8.1027973,
7.784477222687661,
4.6663660575
],
[
3.24111892,
3.24111892,
0
],
[... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"F",
"F",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.3960102,
0,
0
],
[
0,
0.3960102,
0
],
[
0,
0,
0.68355536
]
] | -31.060473 | [
0.108,
0.109,
0.114,
0.113,
0.03,
0.03,
0.043,
0.043
] | [
[
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0,
0
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[
0.00256193,
0,
0
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[
0,
0.00256193,
0
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.916017 | 6.550341 | pbe | true | 2475ff6519fd96867ed1b71c6e2e867e_122_Sr4Cl2F2 |
[
"Cl",
"Ga",
"Ti"
] | 12 | A4BC | Cl4GaTi | Ti2 Ga2 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
5.85400853,
0.06554564,
-1.52114087
],
[
-2.68038794,
7.00701694,
-2.75489097
],
[
0.10746079,
-0.26929897,
8.79907431
]
] | agm005849541 | [
[
1.6329169484348844,
6.430801674921742,
4.17732441246661
],
[
1.6481644315651152,
0.3724619350782576,
0.3457180575333902
],
[
2.5088110136981068,
2.0320170171745673,
3.729390609518937
],
[
0.7722703663018925,
4.771246592825432,
0.7936518604810631
],
[... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ti",
"Ti",
"Ga",
"Ga",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.36220378,
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0.10142624
],
[
-0.18761577,
0.50490814,
-0.00412818
],
[
0.10142633,
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0.37541914
]
] | -52.11303 | [
0.861,
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0,
0,
-0.005,
-0.005,
-0.005,
-0.005,
-0.005,
-0.005,
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] | [
[
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[
0.00107736,
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[
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[
0.00089238,
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0.00350841
],
[
0.00156181,
-0.00151001,
-0.00282569
],
[
0.00195599,
-0.001... | 2.000169 | 1.981586 | pbe | true | 490e1a106a57499416aff380852b1a3c_15_Ti2Ga2Cl8 |
[
"Cl",
"Ge",
"Tl"
] | 11 | A8B2C | Cl8GeTl2 | Tl2 Ge1 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
6.45669302,
-0.82992855,
-0.57972528
],
[
-0.02344534,
8.06895322,
-0.2082314
],
[
-0.02344534,
2.58136683,
7.647739
]
] | agm003521642 | [
[
4.313978042687305,
1.6406307506705065,
1.1460204828703255
],
[
2.095824297312695,
8.179760749329493,
5.713761837129674
],
[
0,
0,
0
],
[
1.3711747065220388,
2.4388047680669223,
5.318504889409697
],
[
1.3711747065220388,
5.832933856552786,
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Tl",
"Tl",
"Ge",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.09090909090909091,
0.18181818181818182
] | [
[
0.67800814,
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],
[
-0.00993766,
0.6497915,
-0.02011376
],
[
-0.0069417,
-0.02011376,
0.6645362
]
] | -31.359501 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00014307,
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],
[
0.00014307,
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0.00048279
],
[
0,
0,
0
],
[
0.0002816,
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0.00229227
],
[
0.0002816,
0.00082224,
-0.0044175
],
[
-0.0002816,
0.0038647,
-0.00229227
],
[
... | 0 | 0 | pbe | true | 9562bd48e096a35a5f88ee1dc5f05d9b_12_Tl2Ge1Cl8 |
[
"Cl",
"Hf",
"Zn"
] | 8 | A6BC | Cl6HfZn | Hf1 Zn1 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
6.38214838,
0,
0
],
[
-3.19107411,
5.52710312,
0
],
[
0,
0,
17.84453629
]
] | agm2000144273 | [
[
2.1422591667323067e-8,
3.68473543175701,
8.922268501890725
],
[
3.1910743019107395,
5.527102954186906,
8.922268501890725
],
[
-1.1504066118207323,
5.340740478083964,
10.344536038946668
],
[
2.00934566366601,
3.853014387142967,
10.344536038946668
],
[... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Hf",
"Zn",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.10609099,
0,
0
],
[
0,
0.10609101,
0
],
[
0,
0,
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]
] | -34.690824 | [
0,
0,
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0,
0,
0,
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] | [
[
0,
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[
0,
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[
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[
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[
0.00167022,
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[
-0.00167022,
0.00057933,
0.0013568
],
[
0.00133683,
0.0011567... | 0.000079 | 0 | pbe | true | 7bcde7fd98809cac50ea872d1656a13b_149_Hf1Zn1Cl6 |
[
"Cl",
"Hg",
"Si"
] | 4 | A2BC | Cl2HgSi | Si1 Hg1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.45944967,
0.07952611,
-0.02655541
],
[
1.53763832,
6.2742715,
-0.02655541
],
[
1.58675938,
1.26070239,
2.4531397
]
] | agm003910678 | [
[
0,
0,
0
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[
3.998543995,
3.176898805,
-0.02655541
],
[
4.023104525,
0.67011425,
1.213292145
],
[
1.56219885,
3.767486945,
1.213292145
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Cl",
"Cl",
"Hg",
"Si"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.1160635,
0.25766066,
0.2799691
],
[
0.25766066,
0.9964787,
0.22243933
],
[
0.27996904,
0.22243929,
1.0022289
]
] | -9.181064 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.958019 | pbe | true | 1de3e970ffc9c36924024d0ea409eef3_123_Si1Hg1Cl2 |
[
"Cl",
"I",
"Nb"
] | 12 | A3B2C | Cl3I2Nb | Nb2 I4 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
26.38516575,
3.73559137,
0
],
[
1.1636869,
2.96427141,
0
],
[
0,
0,
18.45165128
]
] | agm2000086400 | [
[
1.2317418118925165,
2.895690459940681,
9.590833806906293
],
[
13.842481981900011,
3.2813504334375656,
9.590832699807217
],
[
24.04076584264656,
4.616348921303726,
8.290986197604234
],
[
6.249005036719492,
2.7549915207548965,
7.779549970019655
],
[
... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Nb",
"Nb",
"I",
"I",
"I",
"I",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
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0.02099451,
0.0128118
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[
0.02099447,
0.00858702,
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],
[
0.01281179,
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]
] | -46.791931 | [
0.373,
0.373,
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-0.008,
-0.016,
-0.008,
0.02,
-0.003,
0.02,
-0.003,
0.021,
0.021
] | [
[
0.0028342,
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],
[
0.0028342,
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0.00223554
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[
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[
0.00027086,
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[
-0.0022688,
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0.00126317
],
[
0.00027086,
-0.00281659... | 0.927917 | 5.802847 | pbe | true | ebd2564788d2352b8c0840dcc25a300f_1_Nb2I4Cl6 |
[
"Cl",
"I",
"Rh"
] | 4 | A2BC | Cl2IRh | Rh1 I1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.5635182,
3.5635182
],
[
3.5635182,
0,
3.5635182
],
[
3.5635182,
3.5635182,
0
]
] | agm002659646 | [
[
3.5635182,
3.5635182,
3.5635182
],
[
0,
0,
0
],
[
1.7817591,
1.7817591,
1.7817591
],
[
5.345277299999999,
5.345277299999999,
5.345277299999999
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Rh",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.2801408,
0,
0
],
[
0,
1.2801408,
0
],
[
0,
0,
1.2801408
]
] | -9.356114 | [
0.186,
1.548,
0.163,
0.163
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.233795 | 9.060864 | pbe | true | d1becc7ccef5022b1c98877d0da5e702_225_Rh1I1Cl2 |
[
"Cl",
"In",
"Ni"
] | 4 | A2BC | Cl2InNi | In1 Ni1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.90225882,
-0.11420694,
0.08568326
],
[
0.7795741,
5.85166358,
-0.08568326
],
[
-1.74256414,
-4.73016688,
3.07344035
]
] | agm003898274 | [
[
1.143441886865916,
1.9560249391486724,
1.4938785449999998
],
[
-1.2407425849456504,
-4.299270231189197,
3.07344035
],
[
3.442079165596662,
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1.579561805
],
[
3.1928426324830728,
2.741582494136218,
1.0808016820199384e-18
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ni",
"Cl",
"Cl",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-1.5222868,
-0.17160495,
0.0758304
],
[
-0.17160495,
-1.4697871,
-0.08831197
],
[
0.0758304,
-0.08831197,
-1.500116
]
] | -13.488903 | [
0.766,
0.117,
0.024,
0.031
] | [
[
0.00480132,
0.00412273,
0
],
[
0.00079321,
0.0006811,
0
],
[
-0.00428525,
-0.0036796,
0
],
[
-0.00130928,
-0.00112423,
0
]
] | 0.974421 | 2.041804 | pbe | true | 9583f82038cad9739025ad2b46413566_44_In1Ni1Cl2 |
[
"Cl",
"K",
"O"
] | 6 | A4BC | ClKO4 | K1 Cl1 O4 | 3 | [
1,
1,
1
] | 3 | [
[
5.38331433,
0,
0
],
[
2.69165716,
4.66208697,
0
],
[
2.69165716,
1.55402899,
4.39545774
]
] | agm003199107 | [
[
0,
0,
0
],
[
5.383314325,
3.10805798,
2.19772887
],
[
4.187176337974744,
0.690590591584928,
0.48832128944923203
],
[
2.6916571611109683,
1.55402899,
2.9304938716523043
],
[
1.19613798980332,
0.690590591584928,
0.48832128944923203
],
[... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"Cl",
"K",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
0.43535513,
0,
0
],
[
0,
0.43535513,
0
],
[
0,
0,
0.43535513
]
] | -26.250822 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
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[
0,
0,
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[
0.00020067,
0.00011585,
0.00008192
],
[
0,
-0.00023171,
0.00008192
]
] | -0.000004 | 0 | pbe | true | e3b1ebf1873aa6051d3d1948b8e1d3e9_216_K1Cl1O4 |
[
"Cl",
"K",
"Se"
] | 4 | A2BC | Cl2KSe | K1 Se1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
7.58354879,
-0.08685593,
-0.05316548
],
[
6.28039794,
4.25139483,
-0.05316548
],
[
6.28039794,
1.88654515,
3.81026665
]
] | agm003990153 | [
[
5.036086167500001,
1.5127710125,
0.9259839225
],
[
15.1082585025,
4.5383130375,
2.7779517675
],
[
20.143059662253503,
6.0506980513484505,
3.7036994159423346
],
[
10.073457342746499,
3.025928023651549,
1.852204119057665
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"Se",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.1388457,
-0.05026127,
-0.03076548
],
[
-0.05026127,
0.01337865,
-0.00924153
],
[
-0.03076548,
-0.00924153,
0.0228196
]
] | -10.440995 | [
0.007,
1.457,
0.284,
0.284
] | [
[
0.00000184,
5.5e-7,
3.4e-7
],
[
-8.2e-7,
-2.4e-7,
-1.5e-7
],
[
-0.00236474,
-0.00071034,
-0.0004348
],
[
0.00236372,
0.00071003,
0.00043462
]
] | 3.001154 | 0.491296 | pbe | true | c1aee1ecb40a5fe4b145913a167e007f_166_K1Se1Cl2 |
[
"Cl",
"K",
"U"
] | 32 | A5B2C | Cl5K2U | K8 U4 Cl20 | 3 | [
1,
1,
1
] | 3 | [
[
8.16215695,
0,
0
],
[
0,
8.81016985,
0
],
[
0,
0,
13.05395892
]
] | agm003241749 | [
[
7.799290469285599,
0.023254971929265997,
10.816654215739298
],
[
3.718211994285599,
8.786914878070734,
8.764284164260701
],
[
0.362866480714401,
4.428339896929265,
2.2373047042607013
],
[
4.443944955714401,
4.381829953070734,
4.289674755739298
],
[
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"U",
"U",
"U",
"U",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.625,
0.25,
0.125
] | [
[
0.32600704,
0,
0
],
[
0,
0.2855244,
0
],
[
0,
0,
0.35143667
]
] | -150.380194 | [
0,
0,
0,
0,
0,
0,
0,
0,
2.896,
2.896,
2.896,
2.896,
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-0.016,
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-0.01,
-0.01,
-0.007,
-0.007,
-0.007,
-0.007,
-0.011,
-0.011,
-0.011,
-0.011
] | [
[
0.00094106,
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],
[
0.00094106,
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],
[
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[
-0.00094106,
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0.00006386
],
[
-0.00094106,
-0.00042112,
-0.00006386
],
[
-0.00094106,
0.00... | 12 | 6.737026 | pbe | true | 2b24d0c23eb14d87a217b7da33772a31_62_K8U4Cl20 |
[
"Cl",
"Li",
"Pb"
] | 4 | A2BC | ClLi2Pb | Li2 Pb1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
5.18495348,
-0.06636643,
-0.09210338
],
[
-3.69735506,
6.09090474,
0.11380357
],
[
0.03223924,
1.87423643,
2.77007455
]
] | agm003971179 | [
[
2.60859636,
0.903935,
1.3389855849999999
],
[
0,
0,
0
],
[
-1.83255791,
3.982570585,
1.44193906
],
[
0.7437992099999999,
3.012269155,
0.010850095000000004
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Cl",
"Li",
"Li",
"Pb"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.3512132,
0.11726262,
-0.3272104
],
[
0.11726267,
1.5202998,
0.21230416
],
[
-0.32721034,
0.21230406,
1.1036091
]
] | -11.764704 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.487512 | pbe | true | 3e2718c3eeba94215a2122a167a5c09c_65_Li2Pb1Cl1 |