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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ga",
"Li",
"Pr",
"Sm"
] | 7 | A2B2C2D | Ga2Li2Pr2Sm | Li2 Pr2 Sm1 Ga2 | 4 | [
1,
1,
1
] | 3 | [
[
4.69778748,
0,
0
],
[
2.34889374,
4.0684033,
0
],
[
2.34889374,
1.35613443,
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]
] | agm004551689 | [
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4.697787456511062,
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[
4.697787503488937,
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7.148490327066955
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[
2.3488914145951973,
1.356133090084857,
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Li",
"Li",
"Pr",
"Pr",
"Sm",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
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0.9904761,
0,
0
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[
0,
0.9904761,
0
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[
0,
0,
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]
] | -26.186624 | [
0,
0,
0,
0,
0,
0,
0
] | [
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0,
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[
0,
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0,
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[
0,
0,
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[
0,
0,
0.01084921
]
] | 0.000016 | 5.702721 | pbe | true | 7c4fa044a337abd090b5fcd9f1afaa1a_166_Li2Pr2Sm1Ga2 |
[
"Ga",
"Li",
"Pd",
"Th"
] | 8 | A4B2CD | Ga2LiPd4Th | Li1 Th1 Ga2 Pd4 | 4 | [
1,
1,
1
] | 3 | [
[
4.29841176,
0,
0
],
[
2.14920588,
3.72253378,
0
],
[
2.14920588,
1.24084459,
8.57777194
]
] | agm004801428 | [
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0,
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0
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[
6.447617639999999,
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[
4.298411781492058,
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Li",
"Th",
"Ga",
"Ga",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.125,
0.5,
0.125
] | [
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5.4800887,
0,
0
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[
0,
5.4800887,
0
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[
0,
0,
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]
] | -42.073167 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
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0,
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0
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[
0,
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[
0,
0,
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[
0,
0,
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[
0,
0,
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]
] | -0.000001 | 3.211198 | pbe | true | d18b28347dfb773dd93e6c1acdeff4f3_166_Li1Th1Ga2Pd4 |
[
"Ga",
"Mg",
"Na",
"Sn"
] | 10 | A4B3C2D | Ga3MgNa2Sn4 | Na2 Mg1 Ga3 Sn4 | 4 | [
1,
1,
1
] | 3 | [
[
4.78551801,
0,
0
],
[
0,
4.78551801,
0
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[
0,
0,
11.70751658
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] | agm004526435 | [
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[
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[
0,
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] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Na",
"Na",
"Mg",
"Ga",
"Ga",
"Ga",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.3,
0.1,
0.2,
0.4
] | [
[
2.7350872,
0,
0
],
[
0,
2.7350872,
0
],
[
0,
0,
2.581761
]
] | -30.246618 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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0,
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[
0,
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0
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[
0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0.00295796
],
[
0,
0,
-0.00295796
]
] | 0 | 4.035671 | pbe | true | 8cf60474503b4d2f80faef871a472c7d_115_Na2Mg1Ga3Sn4 |
[
"Ga",
"Mn",
"Na",
"Se"
] | 16 | A4B2CD | GaMn2NaSe4 | Na2 Mn4 Ga2 Se8 | 4 | [
1,
1,
1
] | 3 | [
[
6.84215776,
0,
0
],
[
0,
7.13134147,
0
],
[
0,
0,
8.79132467
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] | agm004852669 | [
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2.528146844717968,
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[
5.9492257247179685,
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6.807547312962561
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[
2.528146844717968,
4.7304875773110036,
2.411884977962561
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Na",
"Na",
"Mn",
"Mn",
"Mn",
"Mn",
"Ga",
"Ga",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.125,
0.5
] | [
[
1.7647033,
0,
0
],
[
0,
1.7839532,
0
],
[
0,
0,
1.9588128
]
] | -83.225886 | [
0.005,
0.005,
4.285,
4.285,
4.285,
4.285,
0.072,
0.072,
0.066,
0.066,
0.06,
0.06,
0.065,
0.065,
0.065,
0.065
] | [
[
-0.0019051,
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0
],
[
-0.0019051,
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0
],
[
0.0115602,
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[
0.0115602,
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[
0.0115602,
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[
0.0115602,
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[
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[
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[
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0
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[
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[
0.00014229,
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0
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[
0.00014229,
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-0.00551499,
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],
[
-0.00551499,
0.00374856,
-0.00101338
]
] | 20.000011 | -0.075883 | pbe | true | c9a9520e2afb89581c9f279a32fce541_31_Na2Mn4Ga2Se8 |
[
"Ga",
"N",
"Na",
"Ta"
] | 5 | A2BCD | GaNNaTa2 | Na1 Ta2 Ga1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.83382756,
0,
0
],
[
0,
3.73324251,
0
],
[
0,
0,
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] | agm001519626 | [
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0,
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[
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[
0,
0,
2.41691378
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[
2.41691378,
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Na",
"N",
"Ga",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
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[
0,
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[
0,
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] | -24.911734 | [
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0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.0336 | pbe | true | 4600ffa3b87805ff478be480967ddf5c_123_Na1Ta2Ga1N1 |
[
"Ga",
"N",
"Nd",
"Pr"
] | 16 | A4B2CD | GaN4Nd2Pr | Pr2 Nd4 Ga2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
3.5362068,
0,
0
],
[
-1.7681034,
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0
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[
0,
0,
12.21159606
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] | agm004780648 | [
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2.394464355262471e-17,
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[
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] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pr",
"Pr",
"Nd",
"Nd",
"Nd",
"Nd",
"Ga",
"Ga",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.25,
0.125
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[
0,
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[
0,
0,
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] | -117.400393 | [
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0,
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0,
0,
0,
0,
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0,
0,
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0,
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0
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[
0,
-0.00298598,
0
],
[
0,
0.00298598,
0
]
] | 0 | 0.099928 | pbe | true | efaaa9c20a4ee672a1b1df278f489f53_63_Pr2Nd4Ga2N8 |
[
"Ga",
"N",
"Th",
"U"
] | 18 | A5B2CD | GaN5Th2U | Th4 U2 Ga2 N10 | 4 | [
1,
1,
1
] | 3 | [
[
3.46972719,
0,
0
],
[
-1.7348636,
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0
],
[
0,
0,
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]
] | agm005161197 | [
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"N",
"N",
"N",
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] | 2023-11-16 06:57:59 | [
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] | 2.713452 | 5.846478 | pbe | true | 37151b1e9c7a5ac8f07f59fd2f1631ae_36_Th4U2Ga2N10 |
[
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"P",
"Pd"
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1,
1,
1
] | 3 | [
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0,
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"P",
"P",
"Ga",
"Pd",
"Na"
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[
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[
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] | 0 | 3.948691 | pbe | true | 61909e5f55b5ba53880a291335cf3be7_123_Na1Ga1P2Pd1 |
[
"Ga",
"Nb",
"O",
"Pb"
] | 10 | A6B2CD | GaNbO6Pb2 | Nb1 Ga1 Pb2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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0
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"Nb",
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"Pb",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
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] | 0 | 0 | pbe | true | c863b791110c49b6f14a7408f36d0a39_99_Nb1Ga1Pb2O6 |
[
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"Zn"
] | 9 | A5B2CD | Ga2Ni5ScZn | Sc1 Zn1 Ga2 Ni5 | 4 | [
1,
1,
1
] | 3 | [
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0
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[
0,
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"Sc",
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"Ga",
"Ga",
"Ni",
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"Ni",
"Ni",
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] | 2023-11-16 06:57:59 | [
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] | -0.000039 | 6.510068 | pbe | true | e62687d3e730ba2e0dcec614190760aa_123_Sc1Zn1Ga2Ni5 |
[
"Ga",
"Ni",
"Y",
"Zn"
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1,
1,
1
] | 3 | [
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0,
0
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[
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[
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"Y",
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] | -0.000001 | 3.448275 | pbe | true | 1cf98bdb10e990ab4fa607bd1410f341_123_Y1Zn2Ga1Ni2 |
[
"Ga",
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"P",
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] | 5 | A2BCD | GaO2PZn | Zn1 Ga1 P1 O2 | 4 | [
1,
1,
1
] | 3 | [
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0,
0
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[
0,
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
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] | 1.733496 | 3.252667 | pbe | true | 3cd1792359642bb4fc553237f8422720_123_Zn1Ga1P1O2 |
[
"Ga",
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] | 18 | A12B3C2D | GaO12Pa3Tl2 | Pa3 Tl2 Ga1 O12 | 4 | [
1,
1,
1
] | 3 | [
[
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] | [{"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": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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] | 3.882561 | 12.947166 | pbe | true | 0ec6d2e0c2149cf8b12f9287cf4b2d66_166_Pa3Tl2Ga1O12 |
[
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"Sr"
] | 12 | A8B2CD | GaO8Se2Sr | Sr1 Ga1 Se2 O8 | 4 | [
1,
1,
1
] | 3 | [
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0,
0
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[
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Sr",
"Ga",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 1.505629 | pbe | true | 818b253f6726f48c517c5b8d71963384_164_Sr1Ga1Se2O8 |
[
"Ga",
"P",
"Pm",
"Se"
] | 12 | A6B3C2D | GaP2Pm6Se3 | Pm6 Ga1 P2 Se3 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
8.49306636,
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] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Ga",
"P",
"P",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
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0.5,
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[
0,
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] | -71.792531 | [
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[
0,
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[
0,
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] | -0.000018 | 3.51735 | pbe | true | 7ada681668a86f1d9de9b846b0fd32ba_12_Pm6Ga1P2Se3 |
[
"Ga",
"Pt",
"S",
"Se"
] | 5 | A2BCD | Ga2PtSSe | Ga2 Pt1 Se1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
4.96768117,
0,
0
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[
0,
4.7109308,
0
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[
0,
0,
4.96768117
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"S",
"Ga",
"Ga",
"Se",
"Pt"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
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[
0,
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0
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[
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] | -16.002367 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | 0 | 3.667664 | pbe | true | 5755c660ac16f870f7af8434b10e4d5d_123_Ga2Pt1Se1S1 |
[
"Ga",
"Sc",
"Se",
"Y"
] | 5 | A2BCD | GaScSe2Y | Y1 Sc1 Ga1 Se2 | 4 | [
1,
1,
1
] | 3 | [
[
5.15947581,
0,
0
],
[
0,
4.91296314,
0
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[
0,
0,
5.15947581
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] | agm001463658 | [
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[
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[
0,
0,
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[
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] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"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"]}] | [
"Y",
"Sc",
"Ga",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
2.0830686,
0,
0
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[
0,
0.885331,
0
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[
0,
0,
2.0830686
]
] | -23.346567 | [
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0,
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0
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[
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.905274 | 2.667912 | pbe | true | 75bc108720e98877fc93482ebfae4066_123_Y1Sc1Ga1Se2 |
[
"Ga",
"Sm",
"Tb",
"Zn"
] | 7 | A2B2C2D | Ga2Sm2TbZn2 | Tb1 Sm2 Zn2 Ga2 | 4 | [
1,
1,
1
] | 3 | [
[
4.45803262,
0,
0
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[
2.22901631,
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0
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[
2.22901631,
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] | agm004551495 | [
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0,
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[
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Tb",
"Sm",
"Sm",
"Zn",
"Zn",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.14285714285714285,
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[
0,
2.3570383,
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[
0,
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] | -25.518894 | [
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[
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[
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[
0,
0,
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[
0,
0,
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[
0,
0,
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]
] | -0.000017 | 3.278091 | pbe | true | 8fafae107e7f288b1ff62c6d287b4a8d_166_Tb1Sm2Zn2Ga2 |
[
"Gd",
"Ge",
"Na",
"O"
] | 8 | A4B2CD | GdGeNa2O4 | Na2 Gd1 Ge1 O4 | 4 | [
1,
1,
1
] | 3 | [
[
6.00353355,
0.19873172,
0.28969729
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[
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[
-2.15111119,
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]
] | agm002301375 | [
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[
4.468108253347194,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Na",
"Na",
"Ge",
"Gd",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.125,
0.125,
0.25,
0.5
] | [
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[
0.00198709,
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[
0.00289664,
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]
] | -57.089724 | [
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0,
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6.902,
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[
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[
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[
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[
0.00112788,
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],
[
0.00112788,
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]
] | 6.767642 | 1.930106 | pbe | true | bae051b96ac8c3f41231cab60a3ec56f_8_Na2Gd1Ge1O4 |
[
"Gd",
"Hg",
"Pd",
"Pm"
] | 4 | ABCD | GdHgPdPm | Pm1 Gd1 Hg1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
5.20337675,
0,
0
],
[
2.60168838,
4.50625646,
0
],
[
2.60168838,
1.50208549,
4.24853933
]
] | agm001397187 | [
[
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[
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[
0,
0,
0
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[
2.6016883775000004,
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"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"]}] | [
"Gd",
"Hg",
"Pd",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
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0,
0
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[
0,
4.0407753,
0
],
[
0,
0,
4.0407753
]
] | -26.743354 | [
7.034,
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-0.01,
0.023
] | [
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0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.195101 | 3.640025 | pbe | true | ed0d481cd7bbab3b4ec9cd323459b9ee_216_Pm1Gd1Hg1Pd1 |
[
"Gd",
"Hg",
"Sn",
"Tm"
] | 4 | ABCD | GdHgSnTm | Gd1 Tm1 Sn1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
5.28345254,
0,
0
],
[
2.64172627,
4.57560412,
0
],
[
2.64172627,
1.52520137,
4.31392093
]
] | agm001339195 | [
[
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[
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],
[
0,
0,
0
],
[
5.28345254,
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2.156960465
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Gd",
"Tm",
"Hg",
"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.929665,
0,
0
],
[
0,
3.929665,
0
],
[
0,
0,
3.929665
]
] | -25.089166 | [
7.139,
0.175,
-0.003,
-0.043
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.543581 | 3.003241 | pbe | true | 0e3f174a6234e7171de8e6623aac8ced_216_Gd1Tm1Sn1Hg1 |
[
"Gd",
"Na",
"Pb",
"Pm"
] | 4 | ABCD | GdNaPbPm | Na1 Pm1 Gd1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.50247752,
0,
0
],
[
2.75123876,
4.76528531,
0
],
[
2.75123876,
1.58842844,
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]
] | agm001387695 | [
[
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3.36956556
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[
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0
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[
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"Pb",
"Na",
"Gd",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
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0.25
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[
0,
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[
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0,
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] | -24.636286 | [
0.044,
0,
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[
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[
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0
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[
0,
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[
0,
0,
0
]
] | -7.998701 | 5.826571 | pbe | true | 145945fb54fb441bf8d7ece02a966681_216_Na1Pm1Gd1Pb1 |
[
"Gd",
"Mo",
"O",
"Se"
] | 36 | A12B3C2D | Gd2MoO12Se3 | Gd4 Mo2 Se6 O24 | 4 | [
1,
1,
1
] | 3 | [
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[
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[
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[
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[
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[
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[
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[
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[
9.024347079670848,
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.1111111111111111,
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[
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] | -275.282478 | [
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[
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[
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[
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[
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[
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[
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[
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0.00168071,
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],
[
0.00018222,
0.00197656,
-0.00178284
]
] | 27.91146 | 0 | pbe | true | dea7801c860860f29f732796320cbd40_2_Gd4Mo2Se6O24 |
[
"Gd",
"Ni",
"Pt",
"Tl"
] | 4 | ABCD | GdNiPtTl | Gd1 Tl1 Ni1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.79737594,
0,
0
],
[
2.39868797,
4.15464943,
0
],
[
2.39868797,
1.38488314,
3.91704105
]
] | agm001299158 | [
[
2.39868797,
1.3848831425,
0.9792602625
],
[
4.79737594,
2.769766285,
1.958520525
],
[
0,
0,
0
],
[
7.19606391,
4.1546494275,
2.9377807875
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Ni",
"Tl",
"Gd",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.2088244,
0,
0
],
[
0,
-2.2088244,
0
],
[
0,
0,
-2.2088244
]
] | -29.940931 | [
0.035,
0.011,
7.001,
0.013
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.22113 | 3.330308 | pbe | true | 06a45730f01a06a4c9de5c35acb82faf_216_Gd1Tl1Ni1Pt1 |
[
"Gd",
"Pa",
"Ru",
"Tc"
] | 4 | ABCD | GdPaRuTc | Gd1 Pa1 Tc1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.86269082,
0,
0
],
[
2.43134541,
4.21121378,
0
],
[
2.43134541,
1.40373793,
3.97037043
]
] | agm001314926 | [
[
0,
0,
0
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[
7.29403623,
4.2112137825,
2.9777778225000002
],
[
4.86269082,
2.807475855,
1.985185215
],
[
2.43134541,
1.4037379275,
0.9925926075
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Gd",
"Ru",
"Pa",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
4.51772,
0,
0
],
[
0,
4.51772,
0
],
[
0,
0,
4.51772
]
] | -44.125345 | [
6.998,
-0.089,
0,
-0.134
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.872509 | 3.655199 | pbe | true | 1db40fc674e0ddeff64322f2c42f3a99_216_Gd1Pa1Tc1Ru1 |
[
"Gd",
"Pu",
"Tc",
"Zn"
] | 4 | ABCD | GdPuTcZn | Gd1 Pu1 Zn1 Tc1 | 4 | [
1,
1,
1
] | 3 | [
[
4.92677857,
0,
0
],
[
2.46338929,
4.2667154,
0
],
[
2.46338929,
1.42223847,
4.02269786
]
] | agm001371530 | [
[
7.390167862499999,
4.2667154025,
3.017023395
],
[
4.926778575,
2.844476935,
2.01134893
],
[
2.4633892875,
1.4222384675,
1.005674465
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Gd",
"Tc",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.0851235,
0,
0
],
[
0,
3.0851235,
0
],
[
0,
0,
3.0851235
]
] | -39.977621 | [
-0.053,
6.941,
0.291,
-5.148
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.779365 | 10.226342 | pbe | true | bb05eaf1648e3f7e16c5c689ed434191_216_Gd1Pu1Zn1Tc1 |
[
"Gd",
"Sc",
"Y",
"Zr"
] | 4 | ABCD | GdScYZr | Gd1 Y1 Zr1 Sc1 | 4 | [
1,
1,
1
] | 3 | [
[
5.38282978,
0,
0
],
[
2.69141489,
4.66166733,
0
],
[
2.69141489,
1.55388911,
4.39506211
]
] | agm001320111 | [
[
0,
0,
0
],
[
8.074244669999999,
4.66166733,
3.2962965824999997
],
[
5.38282978,
3.10777822,
2.197531055
],
[
2.69141489,
1.55388911,
1.0987655275
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "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"]}] | [
"Y",
"Sc",
"Gd",
"Zr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.09722,
0,
0
],
[
0,
3.09722,
0
],
[
0,
0,
3.09722
]
] | -34.622019 | [
0.242,
0.021,
-7.013,
0.641
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -5.691182 | 8.621969 | pbe | true | e18821b9afa63054a9c5527d3c0bf155_216_Gd1Y1Zr1Sc1 |
[
"Ge",
"H",
"In",
"Tl"
] | 5 | A2BCD | GeHIn2Tl | Tl1 In2 Ge1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
5.6531784,
0,
0
],
[
0,
5.6531784,
0
],
[
0,
0,
3.54804176
]
] | agm001671555 | [
[
0,
0,
1.77402088
],
[
2.8265892,
2.8265892,
1.77402088
],
[
0,
0,
0
],
[
0,
2.8265892,
0
],
[
2.8265892,
0,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"H",
"Tl",
"Ge",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
4.405899,
0,
0
],
[
0,
4.405899,
0
],
[
0,
0,
4.1997395
]
] | -14.785073 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 2.225205 | pbe | true | 038ff1c330368c6f64e23abe6fc24279_123_Tl1In2Ge1H1 |
[
"Ge",
"H",
"Ta",
"Ti"
] | 5 | A2BCD | GeHTa2Ti | Ta2 Ti1 Ge1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
4.05661511,
0,
0
],
[
0,
4.05661511,
0
],
[
0,
0,
4.21900561
]
] | agm001623787 | [
[
0,
0,
0
],
[
2.028307555,
2.028307555,
2.109502805
],
[
0,
0,
2.109502805
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[
0,
2.028307555,
0
],
[
2.028307555,
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]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"H",
"Ge",
"Ti",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
3.9643435,
0,
0
],
[
0,
3.9643435,
0
],
[
0,
0,
4.358136
]
] | -40.638534 | [
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0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000094 | 5.067085 | pbe | true | 00407a25125edb53ebc08f7e413b68cd_123_Ta2Ti1Ge1H1 |
[
"Ge",
"H",
"Tc",
"U"
] | 10 | A2BCD | GeH2TcU | U2 Tc2 Ge2 H4 | 4 | [
1,
1,
1
] | 3 | [
[
3.9527942,
0,
0
],
[
-1.9763971,
5.22284975,
0
],
[
0,
0,
5.8722697
]
] | agm005007522 | [
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[
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[
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[
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[
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
"U",
"U",
"Tc",
"Tc",
"Ge",
"Ge",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
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5.7056546,
0,
0
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[
0,
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0
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[
0,
0,
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]
] | -69.32241 | [
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1.887,
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-0.005,
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[
0,
0.00559214,
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[
0,
-0.00559214,
0.00087892
]
] | 3.666231 | 8.85941 | pbe | true | 2b7134497f492ef067dfcfa924445868_63_U2Tc2Ge2H4 |
[
"Ge",
"In",
"O",
"Ti"
] | 5 | A2BCD | GeInO2Ti | Ti1 In1 Ge1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
3.9411802,
0,
0
],
[
0,
5.26332506,
0
],
[
0,
0,
3.9411802
]
] | agm001536069 | [
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0,
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[
0,
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[
0,
0,
1.9705901
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[
1.9705901,
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0
],
[
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1.9705901
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ge",
"Ti",
"O",
"O",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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[
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0,
0
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[
0,
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0
],
[
0,
0,
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] | -25.671391 | [
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0,
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[
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | -0.000182 | 4.227591 | pbe | true | 832d8d8fad935f07219919c5e92f7396_123_Ti1In1Ge1O2 |
[
"Ge",
"K",
"Li",
"Rh"
] | 5 | A2BCD | GeKLi2Rh | K1 Li2 Ge1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.99400524,
0,
0
],
[
0,
4.99400524,
0
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[
0,
0,
4.69150414
]
] | agm001625465 | [
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[
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[
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Ge",
"Rh",
"K",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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[
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0
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[
0,
2.6035194,
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[
0,
0,
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]
] | -17.783784 | [
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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
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[
0,
0,
0
]
] | -0 | 2.586519 | pbe | true | f3b05597f66c67f06e1ef45cf8cbb26f_123_K1Li2Ge1Rh1 |
[
"Ge",
"La",
"N",
"Nd"
] | 16 | A4B2CD | GeLa2N4Nd | La4 Nd2 Ge2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
3.6909777,
0,
0
],
[
-1.84548885,
5.89849782,
0
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[
0,
0,
12.32518128
]
] | agm004774945 | [
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[
1.8454888684548885,
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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"La",
"Nd",
"Nd",
"Ge",
"Ge",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.5,
0.125
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[
0.15109392,
0,
0
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[
0,
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0
],
[
0,
0,
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] | -119.407556 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0,
0,
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0
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[
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[
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[
0,
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[
0,
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0
]
] | -0.000001 | 1.559112 | pbe | true | 809a75ac1fc4eb0f67642cb6a0a6aa21_63_La4Nd2Ge2N8 |
[
"Ge",
"La",
"Pd",
"Pm"
] | 4 | ABCD | GeLaPdPm | La1 Pm1 Ge1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
5.20969027,
0,
0
],
[
2.60484513,
4.51172412,
0
],
[
2.60484513,
1.50390804,
4.25369429
]
] | agm001289398 | [
[
2.6048451325000004,
1.50390804,
1.0634235725
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[
5.209690265000001,
3.00781608,
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[
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[
0,
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0
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"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"]}] | [
"Ge",
"La",
"Pd",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.706703,
0,
0
],
[
0,
2.706703,
0
],
[
0,
0,
2.706703
]
] | -22.444255 | [
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000656 | 1.821376 | pbe | true | 70770cdf0f181188b3670ff8dad878e6_216_La1Pm1Ge1Pd1 |
[
"Ge",
"La",
"S",
"Te"
] | 12 | A6B3C2D | Ge2La6S3Te | La6 Ge2 Te1 S3 | 4 | [
1,
1,
1
] | 3 | [
[
4.16733259,
0,
0
],
[
0,
7.5682969,
-2.46333365
],
[
-2.0836663,
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13.83050481
]
] | agm004594912 | [
[
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],
[
2.083664210361549,
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[
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[
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[
1.940148944362587e-8,
4.745401608836472,
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]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"La",
"La",
"La",
"La",
"La",
"La",
"Ge",
"Ge",
"Te",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.5,
0.25,
0.08333333333333333
] | [
[
0.76783115,
0,
0
],
[
0,
0.2591966,
0.15448432
],
[
0,
0.1544845,
0.31510475
]
] | -70.089975 | [
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-0.004,
0.01,
0.01,
0.001,
-0.001,
0.001,
0.001
] | [
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[
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[
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[
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[
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[
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[
0,
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[
0,
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],
[
0,
0.0050531,
0.00282072
]
] | -0.724716 | 5.705817 | pbe | true | 1bae4f2a4a76a1a9047adc8efb632ff5_12_La6Ge2Te1S3 |
[
"Ge",
"Li",
"Rb",
"Zn"
] | 5 | A2BCD | GeLi2RbZn | Rb1 Li2 Zn1 Ge1 | 4 | [
1,
1,
1
] | 3 | [
[
5.19174884,
0,
0
],
[
0,
5.19174884,
0
],
[
0,
0,
4.96462969
]
] | agm001649047 | [
[
0,
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0
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[
0,
0,
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[
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2.482314845
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[
0,
2.59587442,
0
],
[
2.59587442,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ge",
"Zn",
"Rb",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
1.0375347,
0,
0
],
[
0,
1.0375347,
0
],
[
0,
0,
1.0744842
]
] | -11.014516 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 1.555466 | pbe | true | 3cb403d8f06c891778f70017ae4a14ef_123_Rb1Li2Zn1Ge1 |
[
"Ge",
"Lu",
"Ni",
"Rh"
] | 4 | ABCD | GeLuNiRh | Lu1 Ni1 Ge1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.45813486,
0,
0
],
[
2.22906743,
3.86085804,
0
],
[
2.22906743,
1.28695268,
3.64005187
]
] | agm001286878 | [
[
0,
0,
0
],
[
2.22906743,
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0.9100129675
],
[
6.687202290000001,
3.86085804,
2.7300389025
],
[
4.45813486,
2.57390536,
1.820025935
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Ni",
"Ge",
"Lu",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.7097914,
0,
0
],
[
0,
-1.7097914,
0
],
[
0,
0,
-1.7097914
]
] | -24.683004 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000294 | 3.503262 | pbe | true | 94675f119331b2cbacf4762a94c31c3b_216_Lu1Ni1Ge1Rh1 |
[
"Ge",
"Mn",
"Pb",
"Sc"
] | 5 | A2BCD | Ge2MnPbSc | Sc1 Mn1 Ge2 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.37554422,
0,
0
],
[
0,
4.97241039,
0
],
[
0,
0,
5.37554422
]
] | agm001496071 | [
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0,
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0
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[
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2.68777211
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[
0,
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2.68777211
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[
2.68777211,
0,
0
],
[
0,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Pb",
"Sc",
"Ge",
"Ge",
"Mn"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
3.622461,
0,
0
],
[
0,
2.874376,
0
],
[
0,
0,
3.622461
]
] | -23.196014 | [
-0.097,
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-0.042,
3.704
] | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.408127 | 6.757018 | pbe | true | b30e20cb2a06a4ba80522188282c6edd_123_Sc1Mn1Ge2Pb1 |
[
"Ge",
"Mg",
"Te",
"Tl"
] | 12 | A3BCD | GeMgTe3Tl | Mg2 Tl2 Ge2 Te6 | 4 | [
1,
1,
1
] | 3 | [
[
4.14711788,
0,
0
],
[
0,
9.31966802,
0.42386552
],
[
0,
-3.12331802,
10.04555584
]
] | agm005038097 | [
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[
3.1103384099999998,
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[
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[
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],
[
1.03677947,
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] | [{"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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Mg",
"Mg",
"Tl",
"Tl",
"Ge",
"Ge",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
[
1.4110231,
0,
0
],
[
0,
1.3512572,
0.04431024
],
[
0,
0.04431028,
1.2734895
]
] | -40.014362 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
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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,
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[
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[
0,
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[
0,
0.00011204,
0.00023498
],
[
0,
0.003807,
-0.00255466
]
] | -0.000008 | 4.599001 | pbe | true | ce385db38ba9a221de1e49fbe109ad52_11_Mg2Tl2Ge2Te6 |
[
"Ge",
"Mn",
"Ru",
"Te"
] | 5 | A2BCD | Ge2MnRuTe | Mn1 Ge2 Te1 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.57184396,
0,
0
],
[
0,
4.74863068,
0
],
[
0,
0,
4.57184396
]
] | agm001514602 | [
[
0,
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0
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[
0,
0,
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[
2.28592198,
0,
0
],
[
2.28592198,
2.37431534,
2.28592198
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Ru",
"Ge",
"Ge",
"Te",
"Mn"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
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0,
0
],
[
0,
-23.972828,
0
],
[
0,
0,
-20.82457
]
] | -28.024391 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 | 4.308034 | pbe | true | e27f56e205ccb239ea3c62727cc1feb5_123_Mn1Ge2Te1Ru1 |
[
"Ge",
"N",
"Ni",
"W"
] | 5 | A2BCD | GeNNiW2 | Ni1 Ge1 W2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.74309174,
0,
0
],
[
0,
3.29867849,
0
],
[
0,
0,
4.74309174
]
] | agm001558054 | [
[
0,
0,
0
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[
2.37154587,
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2.37154587
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[
0,
0,
2.37154587
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[
2.37154587,
0,
0
],
[
0,
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0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ni",
"Ge",
"W",
"W",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
-0.42224902,
0,
0
],
[
0,
-1.096887,
0
],
[
0,
0,
-0.42224902
]
] | -38.030968 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000009 | 5.452579 | pbe | true | e19638d6afbd620de4a6dde92f0ec4a5_123_Ni1Ge1W2N1 |
[
"Ge",
"N",
"U",
"Zn"
] | 8 | ABCD | GeNUZn | U2 Zn2 Ge2 N2 | 4 | [
1,
1,
1
] | 3 | [
[
3.90055767,
0,
0
],
[
0,
3.90055767,
0
],
[
0,
0,
8.48871301
]
] | agm005202312 | [
[
0,
1.950278835,
7.333292211555073
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[
1.950278835,
0,
1.155420798444926
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[
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0,
4.244356505
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[
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[
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0,
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2.5608481165236885
],
[
1.950278835,
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0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"U",
"U",
"Zn",
"Zn",
"Ge",
"Ge",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
0.17622314,
0,
0
],
[
0,
0.17622314,
0
],
[
0,
0,
0.5213834
]
] | -56.871969 | [
1.224,
1.224,
-0.013,
-0.013,
-0.055,
-0.055,
-0.083,
-0.083
] | [
[
0,
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[
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[
0,
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0
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[
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[
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[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.253564 | 7.919084 | pbe | true | 929db72aaf61ecdaec26436e919fd946_129_U2Zn2Ge2N2 |
[
"Ge",
"Na",
"Pt",
"Sn"
] | 10 | A4B3C2D | Ge3Na2Pt4Sn | Na2 Sn1 Ge3 Pt4 | 4 | [
1,
1,
1
] | 3 | [
[
4.34452187,
0,
0
],
[
0,
4.34452187,
0
],
[
0,
0,
10.58572412
]
] | agm004506425 | [
[
2.172260935,
0,
2.5279628039413615
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[
0,
2.172260935,
8.057761316058638
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[
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[
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[
2.172260935,
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[
0,
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[
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[
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[
2.172260935,
0,
6.8097369404836865
],
[
0,
2.172260935,
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]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Na",
"Na",
"Sn",
"Ge",
"Ge",
"Ge",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.3,
0.2,
0.4,
0.1
] | [
[
3.561153,
0,
0
],
[
0,
3.561153,
0
],
[
0,
0,
3.3460076
]
] | -49.356817 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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[
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[
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[
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[
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[
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[
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[
0,
0,
0
],
[
0,
0,
-0.00090058
],
[
0,
0,
0.00090058
]
] | 0.000001 | 5.158579 | pbe | true | a06bcef5a4f8079bec5ea4ada66a7299_115_Na2Sn1Ge3Pt4 |
[
"Ge",
"Na",
"Pt",
"Y"
] | 4 | ABCD | GeNaPtY | Na1 Y1 Ge1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.75152218,
0,
0
],
[
2.37576109,
4.11493892,
0
],
[
2.37576109,
1.37164631,
3.87960162
]
] | agm001907447 | [
[
4.75152218,
2.743292615,
1.93980081
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[
7.12728327,
4.1149389225,
2.909701215
],
[
0,
0,
0
],
[
2.37576109,
1.3716463075,
0.969900405
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Na",
"Ge",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.7326422,
0,
0
],
[
0,
2.7326422,
0
],
[
0,
0,
2.7326422
]
] | -20.846952 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 0.196175 | pbe | true | 9d02a410852c440a6cab5636fae5b150_216_Na1Y1Ge1Pt1 |
[
"Ge",
"Nd",
"O",
"Rb"
] | 11 | A6B2C2D | Ge2NdO6Rb2 | Rb2 Nd1 Ge2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.21277908,
0,
0
],
[
-3.10638954,
5.36684243,
-0.26776392
],
[
0,
-3.39248577,
6.35155661
]
] | agm004569721 | [
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3.1063864646743546,
1.6968118085582264,
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[
0.0000030753256444247454,
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[
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[
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[
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[
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[
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[
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[
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],
[
-0.000003106389539987307,
1.5344564771200442,
1.9142622630100232
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Nd",
"Ge",
"Ge",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.09090909090909091,
0.5454545454545454,
0.18181818181818182
] | [
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[
0,
0.3751265,
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],
[
0,
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] | -67.538113 | [
0,
0,
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0.093,
0.077,
0.078,
0.078,
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0.078,
0.077
] | [
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0,
0
],
[
0,
0,
0
]
] | 0.000098 | 5.02515 | pbe | true | 7382cdef3134afe788f07529c1f25ce2_123_Rb1Ge1Rh2Se1 |
[
"H",
"In",
"Mo",
"V"
] | 5 | A2BCD | HInMoV2 | V2 In1 Mo1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
4.04443336,
0,
0
],
[
0,
4.04443336,
0
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[
0,
0,
3.96809536
]
] | agm001645958 | [
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[
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[
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"H",
"Mo",
"V",
"V",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
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0.2,
0.4
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[
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[
0,
6.7842817,
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[
0,
0,
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] | -34.817809 | [
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[
0,
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[
0,
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[
0,
0,
0
]
] | -0.000001 | 3.337169 | pbe | true | b0cff90131d8acad4669f64e562ef9fe_123_V2In1Mo1H1 |
[
"H",
"Ir",
"Nd",
"Pt"
] | 12 | A8B2CD | H8Ir2NdPt | Nd1 H8 Ir2 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.1130859,
0,
0
],
[
2.05654294,
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[
2.05654294,
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5.8811903
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] | agm004875550 | [
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6.169630893483211,
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[
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Nd",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"Ir",
"Ir",
"Pt"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.08333333333333333,
0.08333333333333333
] | [
[
15.869911,
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[
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15.366642,
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[
-1e-8,
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] | -57.106174 | [
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[
0,
0.03698962,
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[
0,
0,
0
]
] | 0.000001 | 2.706498 | pbe | true | 2315efef086e7c758975d51686502cb4_12_Nd1H8Ir2Pt1 |
[
"H",
"Li",
"Sm",
"Tl"
] | 5 | A2BCD | HLiSm2Tl | Li1 Sm2 Tl1 H1 | 4 | [
1,
1,
1
] | 3 | [
[
4.30896154,
0,
0
],
[
0,
4.99079217,
0
],
[
0,
0,
4.99079217
]
] | agm005012563 | [
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0,
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[
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"Li",
"Sm",
"Sm",
"Tl",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
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[
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[
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[
0,
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] | -18.803654 | [
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[
0,
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0
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[
0,
0,
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[
0,
0,
0
]
] | -0.00004 | 3.81009 | pbe | true | 2597645a4c6a11f3b11f25a123b69490_123_Li1Sm2Tl1H1 |
[
"H",
"Ni",
"O",
"Pu"
] | 20 | A6B2CD | H2NiO6Pu | Pu2 Ni2 H4 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.29505011,
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[
1.33420856,
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[
1.33420856,
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]
] | agm004975657 | [
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2.6579710875,
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5.3054961425,
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[
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3.0686062966984666
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[
3.538890445971559,
3.634885871043065,
4.848627313535372
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Pu",
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"Ni",
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"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.6,
0.1
] | [
[
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[
0.12327644,
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[
0.12793311,
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] | -133.670198 | [
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[
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[
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[
0.00379224,
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0.00231199
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[
-0.00379224,
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-0.00152939
]
] | 3.986607 | 7.174783 | pbe | true | 8ed3d21a8fd2406c7c9395e49a600a7c_15_Pu2Ni2H4O12 |
[
"H",
"Np",
"O",
"Rb"
] | 10 | A6B2CD | HNpO6Rb2 | Rb2 Np1 H1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.99382208,
0.01040516,
-0.01152186
],
[
-0.00696271,
6.99268544,
0.04661446
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[
3.46244334,
3.53801443,
3.46604132
]
] | agm004940790 | [
[
3.443107171214443,
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3.469180825220673,
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[
4.836442702232434,
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[
6.980121884779328,
7.008082996182288,
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Np",
"H",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.1,
0.6,
0.2
] | [
[
0.47793818,
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0.0394285
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[
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0.46207425,
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],
[
0.0394285,
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0.5579576
]
] | -64.54591 | [
0.001,
0.001,
0.077,
-0.009,
0.139,
0.14,
0.522,
0.139,
0.14,
0.522
] | [
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[
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[
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[
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[
0.0026001,
0.00274798,
0.00069464
],
[
0.00042873,
-0.00054349,
0.00163929
]
] | 2.020265 | 3.143807 | pbe | true | 943dcd87ef40368e6b8de81dfd5a6aea_2_Rb2Np1H1O6 |
[
"H",
"O",
"P",
"Pb"
] | 5 | A2BCD | HO2PPb | P1 H1 Pb1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
4.18246115,
0,
0
],
[
0,
4.18246115,
0
],
[
0,
0,
5.83691115
]
] | agm001753523 | [
[
0,
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0
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[
0,
0,
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[
0,
2.091230575,
0
],
[
2.091230575,
0,
0
],
[
2.091230575,
2.091230575,
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Pb",
"P",
"O",
"O",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
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0
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[
0,
0.3316719,
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[
0,
0,
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]
] | -18.032275 | [
0.025,
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0.261
] | [
[
0,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -2.025681 | 2.980094 | pbe | true | 6ca120395e51d68bee8127fb9613e647_123_P1H1Pb1O2 |
[
"Hf",
"Hg",
"Nb",
"Ti"
] | 4 | ABCD | HfHgNbTi | Hf1 Ti1 Nb1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
4.76294343,
0,
0
],
[
2.38147171,
4.12483001,
0
],
[
2.38147171,
1.37494334,
3.88892702
]
] | agm001294477 | [
[
2.3814717125,
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0.972231755
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[
4.762943425,
2.749886675,
1.94446351
],
[
7.144415137499999,
4.1248300125,
2.916695265
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Nb",
"Hf",
"Hg",
"Ti"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.704706,
0,
0
],
[
0,
5.704706,
0
],
[
0,
0,
5.704706
]
] | -27.982108 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.0002 | 4.882734 | pbe | true | a76af37b98255e2595fb4b993d29f484_216_Hf1Ti1Nb1Hg1 |
[
"Hf",
"Li",
"S",
"Tm"
] | 11 | A6B2C2D | HfLi2S6Tm2 | Li2 Tm2 Hf1 S6 | 4 | [
1,
1,
1
] | 3 | [
[
6.58612357,
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0.1094066
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[
-3.25578977,
5.7251076,
0.1094066
],
[
-1.1472179,
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6.10502331
]
] | agm004586174 | [
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[
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[
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1.7590949253895167
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[
0.6682710417069913,
4.797977779678254,
1.7590949253895167
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Li",
"Li",
"Tm",
"Tm",
"Hf",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.18181818181818182,
0.5454545454545454,
0.18181818181818182
] | [
[
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[
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[
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0,
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[
0.00100742,
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]
] | -0.000001 | 0 | pbe | true | 9d0b1814e1cb54ee7f6bdd9655d6b505_12_Li2Tm2Hf1S6 |
[
"Hf",
"Mo",
"Nb",
"Re"
] | 4 | ABCD | HfMoNbRe | Hf1 Nb1 Re1 Mo1 | 4 | [
1,
1,
1
] | 3 | [
[
4.60145883,
0,
0
],
[
2.30072941,
3.98498024,
0
],
[
2.30072941,
1.32832675,
3.7570754
]
] | agm001397718 | [
[
6.902188237500001,
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[
2.3007294125000004,
1.3283267475,
0.93926885
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[
4.601458825000001,
2.656653495,
1.8785377
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[
0,
0,
0
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
"Mo",
"Hf",
"Nb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
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[
12.106526,
0,
0
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[
0,
12.106526,
0
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[
0,
0,
12.106526
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] | -44.168515 | [
0,
0,
0,
0
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000001 | 3.106063 | pbe | true | 6d9d683b6d843cbd5b29f30bc6e7e138_216_Hf1Nb1Re1Mo1 |
[
"Hf",
"Mo",
"Rh",
"Zr"
] | 4 | ABCD | HfMoRhZr | Hf1 Zr1 Mo1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
3.30713624,
0,
0
],
[
0,
3.30713624,
0
],
[
0,
0,
6.62115028
]
] | agm005190349 | [
[
1.65356812,
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4.018539117651894
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[
1.65356812,
1.65356812,
0.7236666976559416
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[
0,
0,
2.3769699089170255
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[
0,
0,
5.646137169603939
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Hf",
"Zr",
"Mo",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.7667794,
0,
0
],
[
0,
5.7667794,
0
],
[
0,
0,
5.613821
]
] | -38.67645 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00735133
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[
0,
0,
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],
[
0,
0,
-0.00052751
],
[
0,
0,
0.00257581
]
] | 0 | 2.994913 | pbe | true | 84f2d2ff830fbaa154ad7d91f3350eaa_99_Hf1Zr1Mo1Rh1 |
[
"Hf",
"N",
"Pa",
"Ta"
] | 10 | A6B2CD | Hf2N6PaTa | Hf2 Pa1 Ta1 N6 | 4 | [
1,
1,
1
] | 3 | [
[
5.56343396,
0.00023213,
0.00011357
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[
2.78190416,
4.8179392,
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],
[
2.78157784,
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4.86032207
]
] | agm004963070 | [
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5.56353289083542,
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2.061148757154031
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[
2.7818165623130473,
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[
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[
6.2621802208436295,
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[
3.9725490498350395,
3.1004683692796835,
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Hf",
"Hf",
"Pa",
"Ta",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.1,
0.1
] | [
[
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[
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[
-0.00311108,
0.00411988,
0.8804794
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] | -105.454208 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
0.00003602,
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[
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[
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[
-0.00194251,
0.00297252,
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]
] | -0.000001 | 0 | pbe | true | 9cc49db5bffac1fdf4af1d7ad04e4a6e_146_Hf2Pa1Ta1N6 |
[
"Hf",
"N",
"Pb",
"Te"
] | 5 | A2BCD | HfNPbTe2 | Hf1 Te2 Pb1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.71107955,
0,
0
],
[
0,
5.71107955,
0
],
[
0,
0,
4.35060915
]
] | agm001803042 | [
[
0,
0,
0
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[
0,
2.855539775,
0
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[
2.855539775,
0,
0
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[
2.855539775,
2.855539775,
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Pb",
"Te",
"Te",
"Hf",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
7.1465416,
0,
0
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[
0,
7.1465416,
0
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[
0,
0,
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] | -22.203299 | [
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0,
0,
0,
0
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0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000334 | 7.269679 | pbe | true | 5998235c868143e3570271ad51c495de_123_Hf1Te2Pb1N1 |
[
"Hf",
"N",
"Pr",
"Ti"
] | 12 | A3BCD | HfN3PrTi | Pr2 Hf2 Ti2 N6 | 4 | [
1,
1,
1
] | 3 | [
[
3.24895403,
0,
0
],
[
0,
6.91465441,
0.92741904
],
[
0,
-1.76382646,
8.08250797
]
] | agm005031616 | [
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2.4367155225,
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[
0.8122385075,
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[
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[
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[
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Pr",
"Pr",
"Hf",
"Hf",
"Ti",
"Ti",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.5,
0.16666666666666666,
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] | [
[
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0
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[
0,
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],
[
0,
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] | -111.291188 | [
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0,
0,
0,
0,
0,
0,
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] | [
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0,
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[
0,
0.00226553,
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],
[
0,
0.00204642,
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]
] | 0.000001 | 6.539001 | pbe | true | 499eb0dc2d41abf021e167842314dbaf_11_Pr2Hf2Ti2N6 |
[
"Hf",
"Na",
"O",
"Pm"
] | 12 | A6B3C2D | HfNa3O6Pm2 | Na3 Pm2 Hf1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.95645078,
-0.01419814,
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[
-2.98907357,
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[
-0.97842138,
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] | agm004625600 | [
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[
1.7716070755919977,
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1.2129908892270138
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Na",
"Na",
"Na",
"Pm",
"Pm",
"Hf",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.25,
0.5,
0.16666666666666666
] | [
[
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[
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[
0.02793345,
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]
] | -84.155933 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
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0
] | [
[
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[
0,
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[
0.00040173,
0.00069558,
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],
[
0.0009954,
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]
] | 0 | 3.829585 | pbe | true | 85d1dae8df5d81ed7e2ad66f2225f87a_12_Na3Pm2Hf1O6 |
[
"Hf",
"Np",
"P",
"Pu"
] | 12 | A6B3C2D | HfNp3P6Pu2 | Pu2 Hf1 Np3 P6 | 4 | [
1,
1,
1
] | 3 | [
[
6.77647363,
0.00647276,
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[
-3.38098098,
5.87278506,
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[
-1.13026682,
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]
] | agm004652168 | [
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0.011491642713800604,
3.9135044490439417,
0.00237697
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[
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[
0,
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0
],
[
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[
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[
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[
3.3588229614653913,
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],
[
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[
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[
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],
[
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4.7994479929354785
],
[
2.1904718852650147,
0.0012765009893179757,
1.5600519011322593
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Pu",
"Pu",
"Hf",
"Np",
"Np",
"Np",
"P",
"P",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.25,
0.5,
0.16666666666666666
] | [
[
1.9068494,
-0.00827808,
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[
-0.00827808,
1.8972969,
0.02831648
],
[
0.01635392,
0.02831663,
1.7948284
]
] | -122.211241 | [
4.938,
4.938,
-0.002,
-3.47,
-3.47,
3.491,
-0.024,
-0.015,
-0.024,
-0.024,
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] | [
[
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0
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[
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0
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[
0,
0,
0
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[
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[
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[
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[
0.00043254,
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[
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[
0.00004844,
0.00008388,
0.00363299
],
[
-0.00059042,
0.00015871,
-0.0002305
]
] | 6.603369 | 39.022438 | pbe | true | a2c55d3b3a952a6b7efe65131a76cc0b_12_Pu2Hf1Np3P6 |
[
"Hf",
"Os",
"Pd",
"Sn"
] | 4 | ABCD | HfOsPdSn | Hf1 Sn1 Os1 Pd1 | 4 | [
1,
1,
1
] | 3 | [
[
4.63357564,
0,
0
],
[
2.31678782,
4.01279421,
0
],
[
2.31678782,
1.33759807,
3.78329867
]
] | agm001337188 | [
[
2.31678782,
1.33759807,
0.9458246675
],
[
4.63357564,
2.67519614,
1.891649335
],
[
6.95036346,
4.01279421,
2.8374740025
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Hf",
"Os",
"Sn",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
6.70121,
0,
0
],
[
0,
6.70121,
0
],
[
0,
0,
6.70121
]
] | -31.946287 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 | 2.776325 | pbe | true | e3c2408c6bcbf0075cdceaf3ddd40cad_216_Hf1Sn1Os1Pd1 |
[
"Hf",
"Pt",
"W",
"Y"
] | 5 | A2BCD | HfPtWY2 | Y2 Hf1 Pt1 W1 | 4 | [
1,
1,
1
] | 3 | [
[
5.24969553,
0,
0
],
[
0,
4.95471071,
0
],
[
0,
0,
5.24969553
]
] | agm001492868 | [
[
0,
0,
2.624847765
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[
2.624847765,
0,
0
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[
2.624847765,
2.477355355,
2.624847765
],
[
0,
2.477355355,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Hf",
"W",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.4
] | [
[
3.1982179,
0,
0
],
[
0,
4.2022963,
0
],
[
0,
0,
3.1982179
]
] | -38.68597 | [
0,
0,
0.001,
-0.003,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.002698 | 7.76175 | pbe | true | 579b70c7c981fa28f85660abb1ff6f90_123_Y2Hf1Pt1W1 |
[
"Hg",
"In",
"Mg",
"Ni"
] | 4 | ABCD | HgInMgNi | Mg1 In1 Ni1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
4.6900904,
0,
0
],
[
2.3450452,
4.06173743,
0
],
[
2.3450452,
1.35391248,
3.82944278
]
] | agm001358509 | [
[
7.0351356,
4.061737432499999,
2.8720820849999997
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[
2.3450452,
1.3539124775,
0.957360695
],
[
0,
0,
0
],
[
4.6900904,
2.707824955,
1.91472139
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ni",
"Mg",
"Hg",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-2.76071,
0,
0
],
[
0,
-2.76071,
0
],
[
0,
0,
-2.76071
]
] | -10.309733 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000043 | 2.615807 | pbe | true | 1820931dd5d2fa80626591a6a4f122b4_216_Mg1In1Ni1Hg1 |
[
"Hg",
"Ir",
"La",
"P"
] | 16 | A8B4C3D | Hg4Ir3La8P | La8 Hg4 P1 Ir3 | 4 | [
1,
1,
1
] | 3 | [
[
8.4871689,
0,
0
],
[
0,
9.25600611,
0.53503521
],
[
-4.24358445,
-4.24270904,
6.00458174
]
] | agm004735647 | [
[
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2.392404924012008,
6.158195506683545
],
[
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4.46824715416743,
3.2197638193669476
],
[
4.243584444235804e-8,
0.5029037307836207,
3.3537205948898574
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[
2.0764689183326865,
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6.158195506683545
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2.6208921459879906,
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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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[
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[
0,
4.628003055,
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[
4.24358445,
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0.267517605
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[
2.121792225,
2.5066485349999996,
3.269808475
],
[
-2.121792225,
2.5066485349999996,
3.269808475
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"La",
"La",
"La",
"La",
"La",
"La",
"La",
"La",
"Hg",
"Hg",
"Hg",
"Hg",
"P",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.25,
0.1875,
0.5,
0.0625
] | [
[
2.3605013,
0,
0
],
[
0,
2.378296,
0.06858039
],
[
0,
0.06858024,
2.377848
]
] | -83.898283 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00026961,
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[
0,
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[
0,
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0.0033301
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[
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[
0.00026961,
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[
0,
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[
0,
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[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000441 | 17.676043 | pbe | true | 375c6ca4ab8f95990847b4c0e465bfdb_166_La8Hg4P1Ir3 |
[
"Hg",
"Ir",
"Li",
"Nd"
] | 4 | ABCD | HgIrLiNd | Li1 Nd1 Hg1 Ir1 | 4 | [
1,
1,
1
] | 3 | [
[
4.8612379,
0,
0
],
[
2.43061895,
4.20995552,
0
],
[
2.43061895,
1.40331851,
3.96918412
]
] | agm001378328 | [
[
0,
0,
0
],
[
7.291856849999999,
4.2099555225,
2.97688809
],
[
2.43061895,
1.4033185075,
0.99229603
],
[
4.8612379,
2.806637015,
1.98459206
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Nd",
"Hg",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
2.9312837,
0,
0
],
[
0,
2.9312837,
0
],
[
0,
0,
2.9312837
]
] | -17.023078 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 | 2.363977 | pbe | true | 9a8d6e766445a618fbd4b3823ef6e22a_216_Li1Nd1Hg1Ir1 |
[
"Hg",
"K",
"P",
"S"
] | 8 | A4B2CD | Hg2KPS4 | K1 Hg2 P1 S4 | 4 | [
1,
1,
1
] | 3 | [
[
7.15529858,
-0.04126938,
0
],
[
-0.63465452,
7.12721647,
0
],
[
-3.26032203,
-3.54297354,
4.15875167
]
] | agm004774575 | [
[
3.2603219973967796,
3.54297351441251,
4.027539852572715
],
[
3.577646062281191,
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2.6136511195075838
],
[
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3.563604730598541,
2.6136511195075838
],
[
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4.032580592296887
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[
1.1652708490585724,
1.266293256880002,
2.7736162964561495
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[
2.007514535113643,
4.695841048171799,
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[
4.513136045530417,
2.390113130133593,
0.9807596123740843
],
[
-1.1652708490585724,
-1.2662932502106545,
2.7736162964561495
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"Hg",
"Hg",
"P",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.25,
0.125,
0.125,
0.5
] | [
[
1.6078198,
0.01404032,
0
],
[
0.01404032,
1.6101571,
0
],
[
0,
0,
1.6901584
]
] | -26.372282 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00327972
],
[
0,
0,
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],
[
0,
0,
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[
0,
0,
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],
[
-0.00138814,
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0.0060823
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[
0.00293834,
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],
[
-0.00293834,
0.00270392,
-0.00126334
],
[
0.00138814,
0.00150849,
0.0060823
]
] | 0 | 0.788295 | pbe | true | 54369f337ac9882596979ca921467d0f_42_K1Hg2P1S4 |
[
"Hg",
"La",
"Pm",
"Sn"
] | 4 | ABCD | HgLaPmSn | La1 Pm1 Sn1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
5.48637654,
0,
0
],
[
2.74318827,
4.75134146,
0
],
[
2.74318827,
1.58378049,
4.47960768
]
] | agm001339030 | [
[
5.48637654,
3.167560975,
2.23980384
],
[
8.22956481,
4.7513414625,
3.3597057599999998
],
[
2.74318827,
1.5837804875,
1.11990192
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"La",
"Hg",
"Sn",
"Pm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
3.0678353,
0,
0
],
[
0,
3.0678353,
0
],
[
0,
0,
3.0678353
]
] | -16.475116 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000853 | 3.692468 | pbe | true | ec2a7a380c6b78562cb8be6ed29c7448_216_La1Pm1Sn1Hg1 |
[
"Hg",
"La",
"Sc",
"Se"
] | 18 | A5B2CD | HgLa2ScSe5 | La4 Sc2 Hg2 Se10 | 4 | [
1,
1,
1
] | 3 | [
[
4.12578219,
0,
0
],
[
-2.0628911,
8.89736572,
0
],
[
0,
0,
12.63301664
]
] | agm005156969 | [
[
2.0628910913607976,
6.475862402538403,
10.204570587991135
],
[
-1.1975048147601884e-9,
2.130927631411091,
8.702868235053701
],
[
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2.421503317461598,
3.8880622679911356
],
[
2.0628910911975047,
6.766438088588909,
2.3863599150537023
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[
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5.320449422455316,
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[
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[
2.0628910946221444,
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12.062456802528045
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[
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5.7459484825280445
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[
1.7096669551655477e-8,
6.285528976345933,
0.0339691711036288
],
[
2.0628910930642403,
3.4446318655455537,
10.846987529432077
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[
-2.5564754016458282e-8,
8.783200506368678,
9.631383967369224
],
[
-2.3512423807992747e-8,
5.1311336769539,
8.331689993343877
],
[
2.0628911111555595,
7.960208591001144,
7.300509524700066
],
[
2.0628910729033305,
2.6118367436540666,
6.350477491103629
],
[
-3.064240486700288e-9,
5.452733854454446,
4.530479209432077
],
[
2.0628911155647542,
0.114165213631322,
3.3148756473692256
],
[
2.062891113512424,
3.766232043046099,
2.015181673343878
],
[
-2.1155559582121377e-8,
0.9371571289988555,
0.9840012047000672
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"La",
"La",
"La",
"La",
"Sc",
"Sc",
"Hg",
"Hg",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.2222222222222222,
0.1111111111111111,
0.5555555555555556
] | [
[
1.6210965,
0,
0
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[
0,
1.5957166,
0
],
[
0,
0,
1.5845412
]
] | -94.872865 | [
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0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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0,
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[
0,
0.00081885,
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[
0,
0.00031115,
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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,
0.00309209,
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[
0,
0.00670114,
-0.00275728
]
] | 0.000001 | 4.992158 | pbe | true | 38367b9787fb5bdccfd22f7f1a1b006d_36_La4Sc2Hg2Se10 |
[
"Hg",
"Li",
"N",
"Ti"
] | 5 | A2BCD | HgLiN2Ti | Li1 Ti1 Hg1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.31558339,
0,
0
],
[
0,
5.10693265,
0
],
[
0,
0,
4.31558339
]
] | agm001480043 | [
[
0,
0,
2.157791695
],
[
2.157791695,
0,
0
],
[
2.157791695,
2.553466325,
2.157791695
],
[
0,
0,
0
],
[
0,
2.553466325,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"N",
"N",
"Li",
"Hg",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.81509703,
0,
0
],
[
0,
-0.09797905,
0
],
[
0,
0,
0.81509703
]
] | -16.124868 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000191 | 7.197984 | pbe | true | 3a236503eb1db22833c8d91b0e202d69_123_Li1Ti1Hg1N2 |
[
"Hg",
"Lu",
"Rh",
"Sc"
] | 4 | ABCD | HgLuRhSc | Lu1 Sc1 Hg1 Rh1 | 4 | [
1,
1,
1
] | 3 | [
[
4.86536123,
0,
0
],
[
2.43268061,
4.21352642,
0
],
[
2.43268061,
1.40450881,
3.97255081
]
] | agm001389280 | [
[
0,
0,
0
],
[
4.865361225,
2.809017615,
1.986275405
],
[
2.4326806125,
1.4045088075,
0.9931377025
],
[
7.2980418375,
4.2135264225,
2.9794131075
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Sc",
"Lu",
"Rh",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
5.4824605,
0,
0
],
[
0,
5.4824605,
0
],
[
0,
0,
5.4824605
]
] | -21.02996 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000009 | 3.119663 | pbe | true | f60a1f49ac486ec5134f9c5e5c1ffb9e_216_Lu1Sc1Hg1Rh1 |
[
"Hg",
"Mg",
"Sr",
"Tm"
] | 4 | ABCD | HgMgSrTm | Sr1 Tm1 Mg1 Hg1 | 4 | [
1,
1,
1
] | 3 | [
[
5.47854427,
0,
0
],
[
2.73927213,
4.74455851,
0
],
[
2.73927213,
1.5815195,
4.47321266
]
] | agm001400196 | [
[
5.478544265,
3.163039005,
2.23660633
],
[
8.2178163975,
4.7445585075,
3.354909495
],
[
0,
0,
0
],
[
2.7392721325,
1.5815195025,
1.118303165
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Mg",
"Tm",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.825706,
0,
0
],
[
0,
1.825706,
0
],
[
0,
0,
1.825706
]
] | -8.804503 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00001 | 4.235287 | pbe | true | 13317c16405624445cb7ca5f7c7e9be3_216_Sr1Tm1Mg1Hg1 |
[
"Hg",
"Mn",
"N",
"O"
] | 5 | A2BCD | HgMnN2O | Mn1 Hg1 N2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
3.59552941,
0,
0
],
[
0,
3.59552941,
0
],
[
0,
0,
4.4341815
]
] | agm001727071 | [
[
0,
0,
0
],
[
1.797764705,
1.797764705,
2.21709075
],
[
0,
0,
2.21709075
],
[
0,
1.797764705,
0
],
[
1.797764705,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Mn",
"Hg",
"O",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
0.8193523,
0,
0
],
[
0,
0.8193523,
0
],
[
0,
0,
1.6900669
]
] | -23.78189 | [
0.208,
0.001,
-0.017,
-0.063,
-0.063
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.025644 | 1.957953 | pbe | true | 917343ef0fb3dcee05069c0e70af6f82_123_Mn1Hg1N2O1 |
[
"Hg",
"Mo",
"Ni",
"Re"
] | 5 | A2BCD | Hg2MoNiRe | Re1 Ni1 Hg2 Mo1 | 4 | [
1,
1,
1
] | 3 | [
[
5.2617333,
0,
0
],
[
0,
4.41977359,
0
],
[
0,
0,
5.2617333
]
] | agm001432229 | [
[
2.63086665,
2.209886795,
2.63086665
],
[
0,
0,
0
],
[
0,
0,
2.63086665
],
[
2.63086665,
0,
0
],
[
0,
2.209886795,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Re",
"Mo",
"Hg",
"Hg",
"Ni"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-2.275271,
0,
0
],
[
0,
-1.3952615,
0
],
[
0,
0,
-2.275271
]
] | -19.127324 | [
3.604,
-0.258,
-0.017,
-0.004,
0.066
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.942952 | 5.509081 | pbe | true | e1fb9d8085b67aae09ddaec1850a7f2a_123_Re1Ni1Hg2Mo1 |
[
"Hg",
"N",
"Na",
"Te"
] | 5 | A2BCD | HgN2NaTe | Na1 Hg1 Te1 N2 | 4 | [
1,
1,
1
] | 3 | [
[
4.5179151,
0,
0
],
[
0,
4.5179151,
0
],
[
0,
0,
6.35028149
]
] | agm001738717 | [
[
0,
0,
0
],
[
0,
0,
3.175140745
],
[
2.25895755,
2.25895755,
3.175140745
],
[
0,
2.25895755,
0
],
[
2.25895755,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Na",
"Te",
"Hg",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
[
0.23115627,
0,
0
],
[
0,
0.23115627,
0
],
[
0,
0,
0.666901
]
] | -12.848485 | [
0.017,
0.159,
0.012,
1.658,
1.658
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.325191 | 3.143158 | pbe | true | c75b0a0570edfd00e6bc25f046ae28a8_123_Na1Hg1Te1N2 |
[
"Hg",
"Na",
"Sb",
"Th"
] | 4 | ABCD | HgNaSbTh | Na1 Th1 Hg1 Sb1 | 4 | [
1,
1,
1
] | 3 | [
[
5.35985321,
0,
0
],
[
2.6799266,
4.64176904,
0
],
[
2.6799266,
1.54725635,
4.37630182
]
] | agm001387065 | [
[
2.6799266024999997,
1.5472563474999999,
1.094075455
],
[
8.039779807499999,
4.6417690425,
3.282226365
],
[
5.359853204999999,
3.0945126949999997,
2.18815091
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Hg",
"Th",
"Na"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
1.8803877,
0,
0
],
[
0,
1.8803877,
0
],
[
0,
0,
1.8803877
]
] | -14.485965 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000139 | 4.576645 | pbe | true | 10b4d647e7c35fcc98d415640ca0ee0e_216_Na1Th1Hg1Sb1 |
[
"Hg",
"Nb",
"Ni",
"Se"
] | 12 | A3BCD | HgNbNiSe3 | Nb2 Ni2 Hg2 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
3.51117412,
0,
0
],
[
0,
9.87511419,
-0.15201004
],
[
0,
-4.85913631,
8.66368125
]
] | agm005041751 | [
[
0.87779353,
6.0717930631860515,
1.3867379023381115
],
[
2.6333805900000002,
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7.124933307661889
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[
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[
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[
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[
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[
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[
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[
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[
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[
2.6333805900000002,
4.077643905095823,
1.1655135303528004
],
[
0.87779353,
0.9383339749041758,
7.3461576796472
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Nb",
"Nb",
"Ni",
"Ni",
"Hg",
"Hg",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
[
-1.2214429,
0,
0
],
[
0,
-1.2484808,
0.03786276
],
[
0,
0.03786261,
-1.1501727
]
] | -59.396317 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00111409,
0.0003507
],
[
0,
-0.00111409,
-0.0003507
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[
0,
0.00634566,
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[
0,
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[
0,
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[
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] | -0 | 6.366629 | pbe | true | 1f17b54afeb6e54baba68b34e28d324f_115_Pr2Hg1Sb3Rh4 |
[
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"Rb",
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1,
1
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] | -0.000018 | 7.563865 | pbe | true | b98f876edca3ef9880cc161538f33b4b_63_Rb2Sn4Hg2Te8 |
[
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1,
1,
1
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] | 3.677542 | 5.128878 | pbe | true | f4ebf68141889d4eec79c614e78cfc70_123_Ta1Re1Hg2Ru1 |
[
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1,
1
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] | 0 | 3.310342 | pbe | true | 1cf3b0c14b2725d5a9d6ec33c50c0ac8_123_Sn2Hg1Sb1S1 |
[
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1,
1,
1
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] | 0 | 0 | pbe | true | 23c7b6af3ab1e7d89e12b765c7311510_65_Tb2Ho1I1O8 |
[
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1,
1,
1
] | 3 | [
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
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"Te",
"Te",
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"Te",
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] | 12.000164 | 27.367579 | pbe | true | d01ca73d904897798017b296c46dc7df_166_Li4Ho1Np3Te8 |
[
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"Pm",
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1,
1,
1
] | 3 | [
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"Tb",
"Tb",
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] | 0 | 7.261344 | pbe | true | a3ab7885af451d36219f14f9fa2858ab_166_Tb2Pm2Ho1Mg2 |
[
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1,
1,
1
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0
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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[
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0.14958519,
0.3946187
]
] | -80.183077 | [
0.058,
0.103,
4.738,
1.254,
-0.07,
-0.07,
-0.103,
-0.103
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00064207,
0.00028857
],
[
0,
0.00064207,
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],
[
0,
-0.00171439,
0.00084202
],
[
0,
0.00171439,
-0.00084202
]
] | 6.116945 | 8.527716 | pbe | true | e8a4c4876a12d013fa98bcf770793b07_10_Ho2Pu1U1N4 |
[
"Ho",
"Nd",
"Tm",
"Y"
] | 7 | A2B2C2D | Ho2NdTm2Y2 | Nd1 Y2 Ho2 Tm2 | 4 | [
1,
1,
1
] | 3 | [
[
3.4860214,
0,
0
],
[
-1.7430107,
8.80263063,
-0.3606954
],
[
0,
-3.42399369,
7.59185072
]
] | agm004548067 | [
[
0,
-1.711996845,
3.79592536
],
[
1.743008974419407,
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6.886195983518655
],
[
0.0000017255805930009257,
7.233792207687059,
0.3449593364813453
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[
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0.993777432236894,
5.897167139180746
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[
1.7430124604408068,
4.384859507763105,
1.333988180819254
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[
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1.299178722510561,
2.8743726147015307
],
[
-0.000001760440807006698,
4.079458217489439,
4.356782705298469
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Nd",
"Y",
"Y",
"Ho",
"Ho",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.14285714285714285,
0.2857142857142857,
0.2857142857142857
] | [
[
1.1991282,
0,
0
],
[
0,
1.0345335,
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],
[
0,
-0.0344333,
1.0974778
]
] | -34.733497 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0.00038025,
0.00202341
],
[
0,
-0.00038025,
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[
0,
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0.00176301
],
[
0,
0.0017742,
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],
[
0,
0.00134479,
0.00256019
],
[
0,
-0.00134479,
-0.00256019
]
] | 0.0002 | 11.435492 | pbe | true | c2e9e20d980cd6060240794845fc855a_12_Nd1Y2Ho2Tm2 |
[
"Ho",
"Np",
"O",
"Tb"
] | 12 | A8B2CD | Ho2NpO8Tb | Tb1 Ho2 Np1 O8 | 4 | [
1,
1,
1
] | 3 | [
[
3.84879681,
-0.13371998,
-0.00176591
],
[
-0.11164658,
5.36292626,
-0.00603096
],
[
0.00371671,
0.00839145,
7.41767088
]
] | agm004907259 | [
[
0.001858355,
0.004195725,
3.70883544
],
[
1.8713411361482515,
2.620800264570325,
5.4924558074094625
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[
1.8695258038517486,
2.616797465429675,
1.917418202590538
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[
0,
0,
0
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[
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4.081200307668987,
1.650509865394753
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[
1.971911422528445,
4.073881155812253,
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],
[
3.7395090804252056,
1.1516684684389245,
1.6519444178924572
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[
3.741588628478472,
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5.7593641446052475
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[
1.7689555174715548,
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7.415468031699632
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[
0.0013578595747947009,
4.085929261561076,
5.757929592107543
],
[
1.8365786233119668,
3.940027265137858,
3.7034660810357893
],
[
1.9042883166880336,
1.297570464862142,
3.7064079289642105
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
"Tb",
"Ho",
"Ho",
"Np",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.08333333333333333,
0.6666666666666666,
0.08333333333333333
] | [
[
0.7745397,
-0.35160398,
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],
[
-0.35160407,
0.7226436,
-0.00006346
],
[
-0.0006831,
-0.00006336,
0.6000404
]
] | -104.909745 | [
0,
0,
0,
0.004,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00005013,
0.00002933,
0.00084965
],
[
0.00005013,
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[
0,
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0
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[
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[
0.00129706,
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[
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[
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[
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0.00003591
],
[
0.00118822,
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],
[
0.00359947,
0.00050822,
0.00004158
],
[
-0.00359947,
-0.00050822,
-0.00004158
]
] | 0.00191 | 1.54425 | pbe | true | 182717df710d799d9aa44bb3676e5cf2_10_Tb1Ho2Np1O8 |
[
"Ho",
"Ni",
"Re",
"Th"
] | 4 | ABCD | HoNiReTh | Ho1 Th1 Re1 Ni1 | 4 | [
1,
1,
1
] | 3 | [
[
4.90794089,
0,
0
],
[
2.45397045,
4.25040149,
0
],
[
2.45397045,
1.4168005,
4.00731696
]
] | agm001917689 | [
[
4.907940894999999,
2.833600995,
2.00365848
],
[
7.3619113425,
4.2504014925,
3.0054877199999996
],
[
2.4539704474999997,
1.4168004975,
1.00182924
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Re",
"Ho",
"Th",
"Ni"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
-1.6960868,
0,
0
],
[
0,
-1.6960868,
0
],
[
0,
0,
-1.6960868
]
] | -30.636792 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000012 | 2.839169 | pbe | true | 1c3c1634e846490af47b9ce4d9ce11d1_216_Ho1Th1Re1Ni1 |
[
"Ho",
"Pd",
"Pt",
"Zr"
] | 4 | ABCD | HoPdPtZr | Ho1 Zr1 Pd1 Pt1 | 4 | [
1,
1,
1
] | 3 | [
[
4.82860481,
0,
0
],
[
2.41430241,
4.18169443,
0
],
[
2.41430241,
1.39389814,
3.94253932
]
] | agm001302846 | [
[
4.828604814999999,
2.787796285,
1.97126966
],
[
2.4143024074999997,
1.3938981425,
0.98563483
],
[
0,
0,
0
],
[
7.2429072224999995,
4.1816944275,
2.95690449
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Zr",
"Pd",
"Ho",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.25,
0.25
] | [
[
4.0020776,
0,
0
],
[
0,
4.0020776,
0
],
[
0,
0,
4.0020776
]
] | -27.943521 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00028 | 2.467234 | pbe | true | f80f734473ffafb22941c1995cc4590c_216_Ho1Zr1Pd1Pt1 |
[
"I",
"In",
"K",
"Te"
] | 5 | A2BCD | I2InKTe | K1 In1 Te1 I2 | 4 | [
1,
1,
1
] | 3 | [
[
5.87909822,
0,
0
],
[
0,
9.64594596,
0
],
[
0,
0,
5.87909822
]
] | agm001590485 | [
[
0,
0,
2.93954911
],
[
2.93954911,
0,
0
],
[
0,
4.82297298,
0
],
[
2.93954911,
4.82297298,
2.93954911
],
[
0,
0,
0
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"K",
"Te",
"In"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.2,
0.2
] | [
[
-0.13966292,
0,
0
],
[
0,
0.99419504,
0
],
[
0,
0,
-0.13966292
]
] | -10.918611 | [
0.003,
-0.005,
-0.001,
0.521,
-0.005
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.109368 | 2.854959 | pbe | true | 62ead76e705f1f84eaa40379fc753adb_123_K1In1Te1I2 |