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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"P",
"Pm",
"Pr",
"Rh"
] | 9 | A5B2CD | P2PmPrRh5 | Pm1 Pr1 P2 Rh5 | 4 | [
1,
1,
1
] | 3 | [
[
4.07913869,
0,
0
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[
0,
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0
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[
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] | agm005172993 | [
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[
... | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Pm",
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"P",
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] | -0 | 4.510876 | pbe | true | 7bcf9200f9f0580c79078dfa538903ea_123_Pm1Pr1P2Rh5 |
[
"P",
"Pm",
"Rh",
"Sb"
] | 10 | A4B3C2D | PPm2Rh4Sb3 | Pm2 Sb3 P1 Rh4 | 4 | [
1,
1,
1
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"Rh",
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[
0,... | 0.000005 | 6.495028 | pbe | true | ac5e6130572d3c268e71f2a2bb68e7c5_115_Pm2Sb3P1Rh4 |
[
"Pb",
"Rb",
"Tb",
"Te"
] | 12 | A3BCD | PbRbTbTe3 | Pb1 Rb1 Tb1 Te3 | 4 | [
1,
1,
1
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[
2.26061809,
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0
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2.26061809,
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[
0,
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] | oqmd-7476984 | [
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... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Pb",
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"Rb",
"Rb",
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"Te",
"Te",
"Te",
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"Te",
"Te"
] | 2024-11-01 00:00:00 | [
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[
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-0.011... | -0.00538 | null | pbe | true | abf6d29769d0042ee92187043b2c64a6_63_Rb2Tb2Te6Pb2 |
[
"Cd",
"F",
"Pa"
] | 8 | A6BC | CdF6Pa | Pa1 Cd1 F6 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
3.15583733,
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0
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[
3.15583733,
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] | agm002362338 | [
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[
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"F",
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] | -47.433385 | [
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0,
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... | 1.000591 | 1.249225 | pbe | true | c723eb9014ac332fb21f4577a10278c2_225_Pa1Cd1F6 |
[
"K",
"Sm",
"Sn",
"Te"
] | 12 | A3BCD | KSmSnTe3 | K1 Sm1 Sn1 Te3 | 4 | [
1,
1,
1
] | 3 | [
[
2.387770362,
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0
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[
2.387770362,
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0
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[
0,
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] | oqmd-7483980 | [
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[... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"K",
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"Sm",
"Sm",
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"Sn",
"Te",
"Te",
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] | 2024-11-01 00:00:00 | [
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[
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-0.0... | 0.000438 | null | pbe | true | f210480f9d9d2e244cbc2b585e6e130c_63_K2Sm2Sn2Te6 |
[
"Be",
"Br",
"Li"
] | 4 | A2BC | Be2BrLi | Li1 Be2 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.18611499,
0,
0
],
[
0,
3.23332395,
0.00767909
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[
0,
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] | agm004077712 | [
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
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] | -10.63091 | [
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[
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] | -0 | 0.533722 | pbe | true | 0dce92ec25040e8681247d2e9f0df2a8_6_Li1Be2Br1 |
[
"Be",
"Br",
"Li"
] | 4 | A2BC | Be2BrLi | Li1 Be2 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
4.03898326,
0
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[
0,
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] | agm003887609 | [
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[
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[
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Br",
"Li"
] | 2023-11-16 06:57:59 | [
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] | -9.123591 | [
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[
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0,
0
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] | -0.000025 | 1.634366 | pbe | true | 616393b76d8131109c73459d032d35d8_123_Li1Be2Br1 |
[
"Ge",
"In",
"La"
] | 11 | A8B2C | GeIn2La8 | La8 In2 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
6.4444539,
2e-8,
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[
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] | agm005901484 | [
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... | [{"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"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Ge",
"In",
"In",
"La",
"La",
"La",
"La",
"La",
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"La",
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] | 2023-11-16 06:57:59 | [
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0.18181818181818182,
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[
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] | -52.354556 | [
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... | -0.000002 | 14.142484 | pbe | true | 1225022110cb1a0fa8520c8deedc53ea_12_La8In2Ge1 |
[
"Be",
"Br",
"Mg"
] | 4 | A2BC | BeBrMg2 | Mg2 Be1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.21583687,
0.00580847,
0
],
[
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0
],
[
0,
0,
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] | agm004146522 | [
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Be",
"Mg",
"Mg",
"Br"
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] | -8.676568 | [
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] | -0.000001 | 0.801006 | pbe | true | 545ef188074e16b3806a45bb9e37d180_123_Mg2Be1Br1 |
[
"La",
"Li",
"Mg",
"Tl"
] | 11 | A4B3C2D2 | La3Li2Mg2Tl4 | Li2 La3 Mg2 Tl4 | 4 | [
1,
1,
1
] | 3 | [
[
5.07786678,
0,
0
],
[
-2.53893339,
4.39756163,
0
],
[
0,
0,
13.8813845
]
] | agm004488647 | [
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[
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1.46585386... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
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"La",
"La",
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] | 2023-11-16 06:57:59 | [
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[
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] | -33.745641 | [
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[
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... | 0.294552 | 10.591713 | pbe | true | 35c16729a7db333d694921cf467f9ae3_164_Li2La3Mg2Tl4 |
[
"Be",
"Br",
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] | 4 | A2BC | Be2BrSb | Be2 Sb1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.34280458,
-0.00000443,
2e-7
],
[
-0.00000489,
3.68857867,
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],
[
3.9e-7,
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] | agm003866973 | [
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Sb",
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"Be",
"Be"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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[
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[
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] | -11.877471 | [
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[
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[
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],
[
0.00001068,
-0.0014751,
-0.01379799
]
] | 0 | 1.438058 | pbe | true | 6124cc2e36b5d5115ea4b0ee61367814_47_Be2Sb1Br1 |
[
"La",
"Li",
"N",
"P"
] | 10 | A2BCD | LaLiN2P | Li2 La2 P2 N4 | 4 | [
1,
1,
1
] | 3 | [
[
4.03647209,
0,
0
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[
0,
5.6186824,
0.15881552
],
[
0,
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] | agm004996481 | [
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[
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-0.7... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Li",
"Li",
"La",
"La",
"P",
"P",
"N",
"N",
"N",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
0,
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] | -62.792572 | [
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[
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[
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0.00196853,
-0.0025... | -0.000054 | 4.421264 | pbe | true | 177a4236219bfdbf1dab0937ab5aa30a_13_Li2La2P2N4 |
[
"Be",
"Br",
"Sb"
] | 4 | A2BC | BeBr2Sb | Be1 Sb1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
3.57193018,
0,
0
],
[
0,
5.32198675,
-2.2730141
],
[
0,
2.02496974,
4.726433
]
] | agm003965331 | [
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[
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[
0,
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Sb",
"Br",
"Br",
"Be"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
0,
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[
0,
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]
] | -9.710495 | [
0,
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.288802 | pbe | true | c35059f201857bec82a7bf9b8c8416da_47_Be1Sb1Br2 |
[
"Be",
"Br",
"Sc"
] | 4 | A2BC | Be2BrSc | Sc1 Be2 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.1613764,
0,
0
],
[
0,
4.26181593,
0
],
[
0,
0,
4.96103903
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] | agm004109547 | [
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[
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Be",
"Be",
"Br"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0,
0
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[
0,
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0
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[
0,
0,
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] | -13.900161 | [
0,
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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
]
] | -0.000001 | 2.058151 | pbe | true | 9a6a71b4c80b77e5efa55abe9781e012_47_Sc1Be2Br1 |
[
"La",
"Li",
"Ni",
"O"
] | 72 | A4B3CD | LaLi3NiO4 | La8 Li24 Ni8 O32 | 4 | [
1,
1,
1
] | 3 | [
[
-5.67886735,
5.67886328,
6.42800175
],
[
5.67886735,
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],
[
5.67886328,
5.67886735,
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]
] | mp-776434 | [
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5.468020786351054,
5.652006372218093
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[
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0.7759954420619253
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[
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3.844555057230196,
2.4380184175016097
]... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
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"La",
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"La",
"La",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"... | 2014-02-22 10:14:39 | [
0.1111111111111111,
0.3333333333333333,
0.1111111111111111,
0.4444444444444444
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0.001,
0.001,
1.717,
1.717,
1.717,
1.717,
1.717,
1.717,
1.717,... | [] | 15.376 | 4.165819 | pbe | true | 456c2b1e2a843b55fde583b5c9b39b44_88_Li24La8Ni8O32 |
[
"Cl",
"Zr"
] | 4 | A3B | Cl3Zr | Zr1 Cl3 | 2 | [
1,
1,
1
] | 3 | [
[
4.93624922,
0.04312556,
0
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[
-1.80719402,
4.59374204,
0
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[
0,
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] | agm003887925 | [
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[
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[
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0
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Zr",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
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[
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0
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[
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] | -16.469082 | [
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[
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0,
0
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[
0,
0,
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[
0,
0,
0
]
] | -0.000157 | 1.674064 | pbe | true | f3d8c8e4356ae0ccce0fd465282aeb75_65_Zr1Cl3 |
[
"Co",
"Er"
] | 4 | A3B | CoEr3 | Er3 Co1 | 2 | [
1,
1,
1
] | 3 | [
[
3.52145624,
0,
0
],
[
0,
3.33150256,
0
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[
0,
0,
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] | agm001829237 | [
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[
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[
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[
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] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Co",
"Er",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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[
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[
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]
] | -20.288509 | [
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[
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[
0,
0,
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[
0,
0,
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]
] | -0.000426 | 5.503901 | pbe | true | 77d99725b1b0812a5428f98d97c3459e_25_Er3Co1 |
[
"La",
"Li",
"O",
"Pu"
] | 20 | A12B4C3D | LaLi4O12Pu3 | Li4 La1 Pu3 O12 | 4 | [
1,
1,
1
] | 3 | [
[
6.94133625,
-0.15578325,
-0.21642547
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[
-1.82366246,
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[
-1.82366246,
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] | agm004708058 | [
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5.457038675203473,
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[
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[
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[
1.6470056649999998,
2.1058816900000004,
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[
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0,
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.05,
0.2,
0.6,
0.15
] | [
[
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0.06094835
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[
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0.07792931
],
[
0.06094835,
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] | -164.881824 | [
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[
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0.00230871
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... | 7.000001 | 14.439555 | pbe | true | 31d353186e44459d5ef584d52bc2ac84_155_Li4La1Pu3O12 |
[
"Ge",
"In",
"Ru"
] | 5 | A3BC | Ge3InRu | In1 Ge3 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
5.13299241,
0,
0
],
[
0,
5.13299241,
0
],
[
0,
0,
5.13299241
]
] | agm002483436 | [
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0,
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[
0,
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[
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[
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] | [{"mass": null, "name": "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"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
"Ge",
"Ge",
"Ge",
"In"
] | 2023-11-16 06:57:59 | [
0.6,
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0.2
] | [
[
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[
0,
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[
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[
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[
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[
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4.5577097... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
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[
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1
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] | 5.128047 | 3.259195 | pbe | true | 4949143c7ea7c49568622b3aaaf6a597_65_Cd1Fe2Hg1 |
[
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3.767597904
],
[
1.910660994,
-1.910660994,
3.767597904
],
[
1.910660994,
1.910660994,
-3.767597904
]
] | oqmd-8175722 | [
[
0,
0,
0
],
[
-4.1274515873904225e-17,
4.1274515873904225e-17,
3.7676
],
[
-5.849902830956026e-17,
1.91066,
1.8838
],
[
1.91066,
5.252327415295538e-17,
1.8838
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Co",
"Re",
"Re",
"Re"
] | 2024-11-01 00:00:00 | [
0.25,
0.75
] | [
[
15.92867915,
0,
0
],
[
0,
15.92867915,
0
],
[
0,
0,
10.00910935
]
] | -44.2586 | [
0.025,
0.004,
-0.002,
-0.002
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.024355 | null | pbe | true | fd9b6f9e5910c6b85099fc69d8ec43b6_139_Co1Re3 |
[
"Ho",
"Pu",
"Te"
] | 4 | A2BC | Ho2PuTe | Ho2 Pu1 Te1 | 3 | [
1,
1,
1
] | 3 | [
[
4.62923281,
0,
0
],
[
0,
4.79954587,
0
],
[
0,
0,
4.79954587
]
] | agm001227909 | [
[
2.314616405,
0,
0
],
[
0,
0,
2.399772935
],
[
0,
2.399772935,
0
],
[
2.314616405,
2.399772935,
2.399772935
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Te",
"Ho",
"Ho",
"Pu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.7887751,
0,
0
],
[
0,
1.79315,
0
],
[
0,
0,
1.79315
]
] | -28.126351 | [
-0.035,
0.233,
0.233,
5.593
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.42692 | 9.741275 | pbe | true | a27ebfaecac20c6a45380b9aa555ab8c_123_Ho2Pu1Te1 |
[
"Co",
"Ta"
] | 4 | A3B | Co3Ta | Co3 Ta1 | 2 | [
1,
1,
1
] | 3 | [
[
-1.813,
1.813,
3.700782
],
[
1.813,
-1.813,
3.700782
],
[
1.813,
1.813,
-3.700782
]
] | oqmd-1990804 | [
[
-3.9468413645579474e-17,
3.9468413645579474e-17,
3.700780000000002
],
[
1.1102230246251563e-16,
1.8129999999999995,
1.850390000000001
],
[
1.8129999999999995,
1.1102230246251563e-16,
1.850390000000001
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Co",
"Co",
"Co",
"Ta"
] | 2024-11-01 00:00:00 | [
0.75,
0.25
] | [
[
0.88749,
0,
0
],
[
0,
0.88749,
0
],
[
0,
0,
0.4412
]
] | -33.7937 | [
0.93,
0.823,
0.823,
-0.239
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -2.25287 | null | pbe | true | 3c5b650224fd2f8ed483cbf951c26828_139_Ta1Co3 |
[
"La",
"Li",
"Pr",
"Sb"
] | 11 | A4B3C2D2 | La2Li2Pr3Sb4 | Li2 La2 Pr3 Sb4 | 4 | [
1,
1,
1
] | 3 | [
[
4.58595258,
0,
0
],
[
-2.29297629,
3.97155144,
0
],
[
0,
0,
18.5442607
]
] | agm004488705 | [
[
2.292976312929763,
1.323850466761495,
16.36238304164111
],
[
-2.292976306391492e-8,
2.647700973238505,
2.181877658358888
],
[
2.292976312929763,
1.323850466761495,
7.713192980616368
],
[
-2.292976306391492e-8,
2.647700973238505,
10.83106771938363
],
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Li",
"Li",
"La",
"La",
"Pr",
"Pr",
"Pr",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.18181818181818182,
0.2727272727272727,
0.36363636363636365
] | [
[
0.11325979,
0,
0
],
[
0,
0.11325979,
0
],
[
0,
0,
0.12902807
]
] | -54.257228 | [
0.005,
0.005,
0.119,
0.119,
0.013,
0.022,
0.013,
-0.002,
-0.002,
-0.004,
-0.004
] | [
[
0,
0,
0.00284016
],
[
0,
0,
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],
[
0,
0,
-0.00026788
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[
0,
0,
0.00026788
],
[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
-0.00650548
],
[
0,
0,
0.00155296
],
[
0,
0,
... | 0.914036 | 10.467984 | pbe | true | 1fd9e64d4001ee232ff525cb3f639c03_164_Li2La2Pr3Sb4 |
[
"La",
"Li",
"Pt",
"Sn"
] | 5 | A2BCD | LaLiPt2Sn | Li1 La1 Sn1 Pt2 | 4 | [
1,
1,
1
] | 3 | [
[
4.08480455,
0,
0
],
[
0,
4.08480455,
0
],
[
-2.04240228,
-2.04240227,
6.32371773
]
] | agm005017877 | [
[
2.0424022725,
2.4999999848063226e-9,
3.161858865
],
[
0,
0,
0
],
[
-2.4999999848063226e-9,
2.0424022775,
3.161858865
],
[
2.042402273934693,
2.042402276065307,
1.3473401527586222
],
[
-3.93469292658957e-9,
3.9346930255844655e-9,
4.9763775... | [{"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": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Li",
"La",
"Sn",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.4,
0.2
] | [
[
3.7875102,
0,
0
],
[
0,
3.7875102,
0
],
[
0,
0,
3.9251916
]
] | -27.555774 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00063086
],
[
0,
0,
-0.00063086
]
] | -0.000052 | 2.553037 | pbe | true | e218a2ccd3e513671a5d9fefc22740e5_119_Li1La1Sn1Pt2 |
[
"Co",
"Zn"
] | 4 | AB | CoZn | Co1 Zn1 | 2 | [
1,
1,
1
] | 3 | [
[
2.042483,
-3.537682,
0
],
[
2.042483,
3.537682,
0
],
[
0,
0,
4.745522
]
] | oqmd-4136153 | [
[
2.042480000000001,
1.179240000000001,
2.0763499999999993
],
[
0,
0,
4.449109999999999
],
[
0,
0,
2.0759799999999986
],
[
2.042480000000001,
1.179240000000001,
4.448739999999998
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Co",
"Co",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
18.71147,
0.00158,
0.00001
],
[
0.00158,
18.86629,
-0.00002
],
[
0.00001,
-0.00002,
9.09868
]
] | -13.2554 | [
0,
0,
0,
0
] | [
[
0.000014,
-0.00058,
-0.00348
],
[
-0.000017,
0.000535,
-0.003461
],
[
-0.000009,
0.000699,
0.003462
],
[
0.000012,
-0.000655,
0.00348
]
] | 2.53026 | null | pbe | true | adf0a6d79b5cf354523dd09c3b4f5249_194_Zn2Co2 |
[
"Cr",
"F"
] | 2 | AB | CrF | Cr1 F1 | 2 | [
1,
1,
1
] | 3 | [
[
4.70672707,
0.66718424,
-0.1541955
],
[
1.40587798,
2.78747156,
-0.25497842
],
[
-3.88299521,
0.97747064,
2.84092943
]
] | agm002016495 | [
[
2.412607280903588,
0.7565562940165635,
0.4358673326578995
],
[
0.7617545649098126,
1.8164375842436766,
0.3855818151308205
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Cr",
"F"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
11.375802,
3.869087,
-1.996289
],
[
3.8690872,
4.1526136,
-1.4739376
],
[
-1.9962895,
-1.4739377,
5.50218
]
] | -12.090757 | [
3.888,
0.021
] | [
[
-0.0041281,
0.00157969,
0.00022807
],
[
0.0041281,
-0.00157969,
-0.00022807
]
] | 4.278304 | 0.358651 | pbe | true | e6798bcfa42fdd05406cd39f5e8b0650_2_Cr1F1 |
[
"Cr",
"Fe"
] | 4 | A3B | Cr3Fe | Cr3 Fe1 | 2 | [
1,
1,
1
] | 3 | [
[
4.6620038,
-0.26317611,
0
],
[
-1.80100425,
4.30812311,
0
],
[
0,
0,
2.36158563
]
] | agm004119423 | [
[
0,
0,
0
],
[
-0.900502125,
2.154061555,
1.180792815
],
[
2.3310019,
-0.131588055,
1.180792815
],
[
1.430499775,
2.0224735000000003,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Cr",
"Cr",
"Cr",
"Fe"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
12.753388,
0.10765567,
0
],
[
0.10765567,
12.829449,
0
],
[
0,
0,
12.399209
]
] | -36.378212 | [
0.058,
0.032,
0.032,
1.75
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.895257 | 4.700239 | pbe | true | 909243f33dd4b77506dad4a4d53f3d8b_65_Cr3Fe1 |
[
"Cr",
"Sc"
] | 4 | A3B | Cr3Sc | Sc1 Cr3 | 2 | [
1,
1,
1
] | 3 | [
[
3.84462587,
0,
0
],
[
0,
3.84462587,
0
],
[
0,
0,
3.84462587
]
] | agm002184317 | [
[
0,
0,
0
],
[
1.922312935,
1.922312935,
0
],
[
1.922312935,
0,
1.922312935
],
[
0,
1.922312935,
1.922312935
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Cr",
"Cr",
"Cr"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
4.541389,
0,
0
],
[
0,
4.541389,
0
],
[
0,
0,
4.541389
]
] | -32.542691 | [
0.08,
0.644,
0.442,
0.518
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.788322 | 6.101238 | pbe | true | 9c34e4e30ee68c02f62a30e98bb5417e_221_Sc1Cr3 |
[
"Ho",
"Ru",
"Sm"
] | 4 | A2BC | HoRu2Sm | Sm1 Ho1 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
3.4343468,
0,
0
],
[
0,
4.83851885,
0
],
[
0,
0,
4.83851885
]
] | agm001221756 | [
[
0,
0,
2.419259425
],
[
0,
2.419259425,
0
],
[
1.7171734,
2.419259425,
2.419259425
],
[
1.7171734,
0,
0
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Ru",
"Ru",
"Ho",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.0108533,
0,
0
],
[
0,
3.8261857,
0
],
[
0,
0,
3.8261857
]
] | -28.832447 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 | 4.093411 | pbe | true | 4d9af0688ab51326d8ad6297a055f45d_123_Sm1Ho1Ru2 |
[
"I",
"In",
"Sc"
] | 4 | A2BC | I2InSc | Sc1 In1 I2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.92277999,
3.92277999
],
[
3.92277999,
0,
3.92277999
],
[
3.92277999,
3.92277999,
0
]
] | agm002734239 | [
[
1.961389995,
1.961389995,
1.961389995
],
[
5.884169985,
5.884169985,
5.884169985
],
[
0,
0,
0
],
[
3.92277999,
3.92277999,
3.92277999
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Sc",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.2110622,
0,
0
],
[
0,
2.2110622,
0
],
[
0,
0,
2.2110622
]
] | -13.233786 | [
-0.006,
-0.006,
0.931,
0.085
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.715309 | 2.339001 | pbe | true | d684eca9f0d74edc577c37cd47f2c171_225_Sc1In1I2 |
[
"Cr",
"Se"
] | 4 | AB | CrSe | Cr2 Se2 | 2 | [
1,
1,
1
] | 3 | [
[
16.78518493,
0,
0
],
[
-8.39259247,
14.53639656,
0
],
[
0,
0,
3.64320816
]
] | agm1000005788 | [
[
3.0476200593333047,
7.6462041897858954,
1.82076067731096
],
[
4.647491820302649,
7.119736172201167,
0.0002354605433808
],
[
3.9989275496849452,
5.493957380321441,
1.8219101459175215
],
[
5.091145406753174,
8.812895523055461,
1.821909635868379
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Cr",
"Cr",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.01834675,
-0.00005851,
-0.00109519
],
[
-0.0000585,
-0.03835518,
0.00035228
],
[
-0.00109521,
0.0003523,
0.09945442
]
] | -25.129986 | [
2.938,
-2.966,
-0.013,
-0.013
] | [
[
-0.01195399,
0.00386858,
0.00036583
],
[
0.00177955,
-0.00263199,
-0.00021954
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[
0.00510594,
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-0.00007423
],
[
0.0050685,
-0.00090175,
-0.00007207
]
] | -0.018424 | 0.672367 | pbe | true | 749850a87b58a60805ce6e59c2861657_6_Cr2Se2 |
[
"Be",
"Ca",
"Mg"
] | 4 | A2BC | BeCa2Mg | Ca2 Mg1 Be1 | 3 | [
1,
1,
1
] | 3 | [
[
4.57908533,
0,
0
],
[
0,
4.17371527,
-0.0120217
],
[
0,
2.07834897,
5.88197772
]
] | agm003780750 | [
[
2.289542665,
3.9123232489496407,
4.395349504922058
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[
0,
5.994001234672571,
5.407345466228603
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[
2.289542665,
1.8196619866942594,
1.8752842809489425
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[
0,
3.9041741506371905,
2.9969107389604024
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Be",
"Ca",
"Ca",
"Mg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
0.5569814,
0,
0
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[
0,
0.4392308,
0.00314491
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[
0,
0.00314468,
0.5485543
]
] | -8.454259 | [
0,
0,
0,
0
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[
0,
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[
0,
0.00056561,
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[
0,
0.00074578,
0.0046988
],
[
0,
0.01227863,
-0.00128855
]
] | 0 | 3.269338 | pbe | true | f83c53098f12a9e08632e344491ebb04_6_Ca2Mg1Be1 |
[
"I",
"Rh",
"Te"
] | 4 | A2BC | IRh2Te | Te1 Rh2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.38286617,
3.38286617
],
[
3.38286617,
0,
3.38286617
],
[
3.38286617,
3.38286617,
0
]
] | agm002727096 | [
[
3.38286617,
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3.38286617
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[
0,
0,
0
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[
1.691433085,
1.691433085,
1.691433085
],
[
5.074299255,
5.074299255,
5.074299255
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] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"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",
"Te",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.276775,
0,
0
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[
0,
5.276775,
0
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[
0,
0,
5.276775
]
] | -18.175618 | [
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
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[
0,
0,
0
]
] | 0 | 3.860588 | pbe | true | edb7e5df9d217d17771fb829c38ca677_225_Te1Rh2I1 |
[
"Lu",
"Pt",
"Zn"
] | 4 | A2BC | Lu2PtZn | Lu2 Zn1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
4.88056997,
0,
0
],
[
2.44028499,
4.22669758,
0
],
[
2.44028499,
1.40889919,
3.9849687
]
] | agm003162450 | [
[
0,
0,
0
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[
2.4402849875,
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0.996242175
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[
7.3208549624999995,
4.2266975774999995,
2.988726525
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[
4.880569975,
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1.99248435
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] | [{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Zn",
"Lu",
"Lu",
"Pt"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.30649,
0,
0
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[
0,
2.30649,
0
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[
0,
0,
2.30649
]
] | -19.78672 | [
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0,
0,
0
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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
]
] | 0.000211 | 1.958424 | pbe | true | fdcfdbf88e90df4fd1577ad4dc85d7c2_225_Lu2Zn1Pt1 |
[
"Be",
"Ca",
"Ni"
] | 4 | A2BC | BeCa2Ni | Ca2 Be1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
3.93877454,
0,
0
],
[
0,
4.32841797,
0.00190389
],
[
0,
2.16016641,
5.27745972
]
] | agm003829780 | [
[
0,
4.057198107094351,
2.8535374450825577
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[
0,
6.21843490967606,
4.799799332564272
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[
1.96938727,
1.8923533035368192,
1.7930814141630818
],
[
1.96938727,
4.053319802181983,
3.751990765087944
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] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ni",
"Ca",
"Ca",
"Be"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0,
0
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[
0,
-2.1011372,
0.0033322
],
[
0,
0.00333178,
-1.7664695
]
] | -13.614756 | [
0,
0,
0,
0
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[
0,
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0.00417797
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[
0,
0.00013479,
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[
0,
0.00029531,
-0.00019422
],
[
0,
0.00519121,
-0.00107727
]
] | -0.000042 | 2.402675 | pbe | true | 70b75780ebc1a33be1b1ac659022890c_38_Ca2Be1Ni1 |
[
"Al",
"Ga",
"Rh"
] | 8 | A2BC | Al2GaRh | Al4 Ga2 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
7.81774067,
0,
0
],
[
0,
7.81774067,
0
],
[
3.90887033,
3.90887033,
2.45400664
]
] | agm002787767 | [
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0,
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0
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[
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1.22700332
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[
6.476343720773515,
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0.61350166
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[
5.86330549875,
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[
9.772... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Rh",
"Rh",
"Al",
"Al",
"Al",
"Al",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
3.4265318,
0,
0
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[
0,
3.4265318,
0
],
[
0,
0,
4.889306
]
] | -37.073329 | [
0,
0,
0,
0,
0,
0,
0,
0
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[
0,
0,
0
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[
0,
0,
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[
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0,
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[
0.02307796,
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[
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[
0,
-0.02307796,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 4.183125 | pbe | true | 2d3277e0f9a515b8c1fb17f8d857ed43_122_Al4Ga2Rh2 |
[
"La",
"Mg",
"Nb",
"O"
] | 30 | A9B3C2D | La3Mg2NbO9 | La6 Mg4 Nb2 O18 | 4 | [
1,
1,
1
] | 3 | [
[
-3.99745543,
-3.99745543,
0
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[
0,
0,
-8.0134622
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[
4.03937429,
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]
] | mp-1223356 | [
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[
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[
-2.21588583314... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"La",
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"La",
"La",
"La",
"La",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Nb",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 23:45:43 | [
0.2,
0.13333333333333333,
0.06666666666666667,
0.6
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[
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0
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[
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0
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[
0,
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0,
0,
0,
0,
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0,
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[
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[
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[
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[
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[
0.09482801,
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[
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... | 0 | 5.652728 | pbe | true | f08375890ef8c7f6e82dc94f3d8737dd_71_La6Mg4Nb2O18 |
[
"Cs",
"Zn"
] | 4 | AB | CsZn | Cs2 Zn2 | 2 | [
1,
1,
1
] | 3 | [
[
6.54181,
0,
0
],
[
-3.270905,
5.66537365,
0
],
[
0,
0,
7.62269
]
] | agm004451568 | [
[
-3.2709049996810234e-8,
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5.717017500000001
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[
3.2709050327090505,
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[
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1.9056725
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[
3.2709050327090505,
1.8884578644487544,
5.717017500000001
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] | [{"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0,
0
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[
0,
0.48085773,
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[
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] | -2.762824 | [
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[
0,
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0
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[
0,
0,
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[
0,
0,
0
]
] | 0.000147 | 4.679816 | pbe | true | 0e23022083d7e8330b138748fa90f5e4_194_Cs2Zn2 |
[
"Pb",
"Sc",
"Te",
"Tl"
] | 8 | A4B2CD | PbScTe4Tl2 | Sc1 Tl2 Te4 Pb1 | 4 | [
1,
1,
1
] | 3 | [
[
4.40906768,
-0.00000181,
-0.00000172
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[
0.00004711,
8.11546782,
-0.27476955
],
[
0.00004116,
2.74668509,
7.41757963
]
] | agm004861173 | [
[
0.0000463394364,
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[
0.00004116000595,
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[
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3.70878126265082
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[
0.0000774685115637,
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5.217037563848851
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[
4.4090... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"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": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Tl",
"Tl",
"Te",
"Te",
"Te",
"Te",
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] | 2023-11-16 06:57:59 | [
0.125,
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0.5,
0.25
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[
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[
0.00001142,
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[
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1.9562806
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] | -32.079626 | [
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[
1e-8,
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[
0,
0,
0
... | -0.000003 | 4.491625 | pbe | true | b5897f10d4fdc653881a472951478036_10_Sc1Tl2Te4Pb1 |
[
"Pb",
"Se",
"Zn",
"Zr"
] | 12 | A3BCD | PbSe3ZnZr | Pb1 Se3 Zn1 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
1.867932029,
-7.536698447,
0
],
[
1.867932029,
7.536698447,
0
],
[
0,
0,
10.182771967
]
] | oqmd-4869939 | [
[
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[
1.8679299999999992,
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[
1.8679300000000008,
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2.54569
],
[
1.8679300000000012,
... | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Pb",
"Pb",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Zn",
"Zn",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.5,
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[
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[
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] | -56.0311 | [
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[
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,
-0.004092,
0.021503
... | 0.028444 | null | pbe | true | 6c847d9440cd8680987ec0446a3bf70c_63_Zr2Zn2Pb2Se6 |
[
"Cu",
"F"
] | 12 | A2B | CuF2 | Cu1 F2 | 2 | [
1,
1,
1
] | 3 | [
[
4.93763481,
0,
0
],
[
0,
4.93763481,
0
],
[
0,
0,
4.93763481
]
] | oqmd-7925026 | [
[
0,
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[
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[
2.4688200000000005,
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[
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[
3.24433,
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],
[
4.16109,
1.6922800000000002,
0.77654
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
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"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
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[
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93.89755718,
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[
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93.89755718
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] | -46.6062 | [
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[
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[
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... | null | null | pbe | true | bea3eaa723cdb83e5c6628a3600f57b0_205_Cu4F8 |
[
"Cu",
"Fe"
] | 3 | A2B | CuFe2 | Fe2 Cu1 | 2 | [
1,
1,
1
] | 3 | [
[
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1.78266567,
3.94953687
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] | agm005456066 | [
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[
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] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Fe",
"Fe",
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] | 2023-11-16 06:57:59 | [
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] | -20.581508 | [
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[
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[
0,
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]
] | 5.156668 | 1.781834 | pbe | true | 0c0b460cb7f2453029935ad7d2e3f508_71_Fe2Cu1 |
[
"Cu",
"Fe"
] | 4 | A3B | Cu3Fe | Cu3 Fe1 | 2 | [
1,
1,
1
] | 3 | [
[
0,
2.868156,
2.868156
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[
2.868156,
0,
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[
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] | oqmd-1990677 | [
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] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Cu",
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"Cu",
"Fe"
] | 2024-11-01 00:00:00 | [
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[
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[
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] | -18.7686 | [
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2.745
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[
0,
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[
0,
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0
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[
0,
0,
0
]
] | 2.77273 | null | pbe | true | 23986253eef2a4221c224e545fb0154f_225_Fe1Cu3 |
[
"Cu",
"Mo"
] | 4 | A3B | Cu3Mo | Cu3 Mo1 | 2 | [
1,
1,
1
] | 3 | [
[
2.53027697,
0,
0
],
[
0,
4.31290322,
0
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[
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4.82070817
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] | agm003815505 | [
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[
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[
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
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] | 2023-11-16 06:57:59 | [
0.75,
0.25
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[
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0
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[
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] | -22.100669 | [
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[
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[
0,
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[
0,
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]
] | 0.000005 | 2.432779 | pbe | true | 968418e55cd9fba15c41bb2ebe8f67e9_25_Cu3Mo1 |
[
"Cu",
"Re"
] | 4 | AB | CuRe | Cu2 Re2 | 2 | [
1,
1,
1
] | 3 | [
[
2.64022549,
0,
0
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[
0,
4.35611866,
0
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[
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4.79281593
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] | agm004007811 | [
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[
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] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
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"Re"
] | 2023-11-16 06:57:59 | [
0.5,
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[
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[
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] | -32.055307 | [
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[
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[
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[
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] | -0.000012 | 2.479232 | pbe | true | 2a89e45bd1d5bdafe2cc87d41c3da819_59_Cu2Re2 |
[
"Cu",
"Sr"
] | 4 | AB | CuSr | Sr2 Cu2 | 2 | [
1,
1,
1
] | 3 | [
[
6.51149586,
0.03691019,
0
],
[
3.45481749,
5.51952686,
0
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[
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] | agm003866266 | [
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[
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[
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] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Cu",
"Cu",
"Sr",
"Sr"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
0.11913604,
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[
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] | -10.755232 | [
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[
0,
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[
0,
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[
0,
0,
0
]
] | 0 | 2.734351 | pbe | true | 6cc0c45099774303c3052d8a33f6ecb5_141_Sr2Cu2 |
[
"Pm",
"Pr",
"Sm",
"Tm"
] | 12 | A2B2CD | Pm2Pr2SmTm | Pm4 Pr4 Sm2 Tm2 | 4 | [
1,
1,
1
] | 3 | [
[
5.74844602,
0,
0
],
[
0,
7.11136879,
0
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[
0,
0,
9.95013725
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] | agm004741867 | [
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[
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5.387794870010247,
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[
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0.000... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
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"Pm",
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"Pm",
"Pr",
"Pr",
"Pr",
"Pr",
"Sm",
"Sm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
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[
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] | -55.811607 | [
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[
0,
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[
0,
0.00153108,
... | -0.000012 | 18.404963 | pbe | true | c32f3623291598002994c53d2b8ca659_51_Pm4Pr4Sm2Tm2 |
[
"Cu",
"Ta"
] | 4 | AB | CuTa | Ta2 Cu2 | 2 | [
1,
1,
1
] | 3 | [
[
2.97413295,
0,
0
],
[
0,
5.7967082,
0
],
[
0,
0,
3.56891095
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] | agm002060453 | [
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[
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0
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0,
0
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[
0,
-6.462698,
0
],
[
0,
0,
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]
] | -31.53232 | [
0,
0,
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0
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[
0,
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0
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[
0,
0.00211616,
0
],
[
0,
-0.00211616,
0
]
] | 0 | 2.039401 | pbe | true | 204ce74ff2e12ccd62c1d7219827eb70_59_Ta2Cu2 |
[
"Cu",
"Ta"
] | 4 | AB | CuTa | Ta2 Cu2 | 2 | [
1,
1,
1
] | 3 | [
[
4.46547528,
0,
0
],
[
2.23273764,
3.86721504,
0
],
[
2.23273764,
1.28907168,
3.6460453
]
] | agm004174380 | [
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[
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[
4.46547528,
2.57814336,
1.82302265
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[
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3.86721504,
2.7345339749999997
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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0,
0
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[
0,
-4.940725,
0
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[
0,
0,
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] | -29.933933 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.001155 | 4.75498 | pbe | true | 49643b5d2166f2f57d3c0a16f433b7db_227_Ta2Cu2 |
[
"Be",
"Ca",
"Ni"
] | 4 | A2BC | BeCaNi2 | Ca1 Be1 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
2.78718401,
0,
0
],
[
0,
3.31547055,
0
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[
0,
0,
6.18266889
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] | agm003830882 | [
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[
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[
0,
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] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ni",
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"Ca",
"Be"
] | 2023-11-16 06:57:59 | [
0.25,
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0.5
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[
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0,
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[
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0
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[
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0,
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] | -16.906419 | [
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[
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[
0,
0,
0.00110925
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[
0,
0,
-0.0026959
]
] | -0 | 3.394825 | pbe | true | 4b8da20ef7fa7bbebf613314043f7eb7_25_Ca1Be1Ni2 |
[
"La",
"Mg",
"Pr",
"Y"
] | 20 | A6B2CD | La6MgPr2Y | La12 Pr4 Y2 Mg2 | 4 | [
1,
1,
1
] | 3 | [
[
9.09711233,
-2.05109552,
-2.12857411
],
[
0.88055375,
8.66774841,
-0.9618819
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[
0.88055375,
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8.62614503
]
] | agm004977465 | [
[
1.484702925555514,
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6.164118612749453
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[
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0.1836178379541308,
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[
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[
6.0332590905555135,
5.150576022045868,
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],
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
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"La",
"La",
"La",
"La",
"Pr",
"Pr",
"Pr",
"Pr",
"Y",
"Y",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.6,
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0.2,
0.1
] | [
[
0.8001411,
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0.00388385
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[
0.00374252,
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0.00030689
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[
0.0038839,
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] | -92.638933 | [
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[
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[
0.00024653,
0.00230341,
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[
-0.00024653,
0.000365... | 0.000001 | 31.856339 | pbe | true | 696308ba447add75eca06654ce30552c_15_La12Pr4Y2Mg2 |
[
"Be",
"Ca",
"P"
] | 4 | A2BC | BeCa2P | Ca2 Be1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
3.6332113,
0.00054623,
0
],
[
-1.51763975,
3.30105956,
0
],
[
0,
0,
8.42682905
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] | agm003966946 | [
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[
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[
1.0577857750000002,
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2.785327052969483
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[
1.0577857750000002,
1.650802895,
5.676932936844405
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] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Ca",
"Ca",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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[
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1
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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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1,
1,
1
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[
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0.0084... | 16.04253 | 6.839143 | pbe | true | 9364939c3ed859aa8dbb4c1500b27b04_12_Sr4La1Mn5O15 |
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[
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[
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[
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1
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[
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1
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[
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1,
1
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[
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1
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[
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[
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[
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[
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[
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0.00342917... | 0.000085 | 17.13301 | pbe | true | 30efa9073ec0f2379329ad0037924302_136_La2Pm8Ge4 |
[
"Hg",
"Mg",
"Pu"
] | 3 | ABC | HgMgPu | Hg1 Mg1 Pu1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.554551124,
3.554551124
],
[
3.554551124,
0,
3.554551124
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[
3.554551124,
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]
] | oqmd-5610582 | [
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[
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1.7772799999999995
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Hg",
"Mg",
"Pu"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
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[
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[
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5.599
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[
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[
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]
] | 6.39139 | null | pbe | true | 4f3327b4883dea698f49403e17b0c41d_216_Pu1Mg1Hg1 |
[
"Ge",
"La",
"Pr"
] | 4 | A2BC | GeLa2Pr | La2 Pr1 Ge1 | 3 | [
1,
1,
1
] | 3 | [
[
4.02755138,
0,
0
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[
0,
4.02755138,
0
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[
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0,
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] | agm001114776 | [
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"Pr",
"Ge",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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] | 0.21642 | 6.047975 | pbe | true | 98fa6d13e95a833691e8982e54c7ac96_123_La2Pr1Ge1 |
[
"Ho",
"Nb",
"Pm"
] | 3 | ABC | HoNbPm | Ho1 Nb1 Pm1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.575698454,
3.575698454
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[
3.575698454,
0,
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[
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0
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] | oqmd-7347974 | [
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[
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[
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"Ho",
"Nb",
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] | 2024-11-01 00:00:00 | [
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] | 2.1219 | null | pbe | true | 1d6fe800fb4656d2de75731002d2526e_216_Pm1Ho1Nb1 |
[
"Ho",
"Ni",
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] | 3 | ABC | HoNiPd | Ho1 Ni1 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
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[
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[
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[
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"Ho",
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] | 2024-11-01 00:00:00 | [
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] | -0.004506 | null | pbe | true | 8989438965d9184eac082a23d771bb0b_216_Ho1Ni1Pd1 |
[
"La",
"N",
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] | 10 | A2BCD | LaN2STa | La2 Ta2 S2 N4 | 4 | [
1,
1,
1
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[
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0,
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[
0,
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0
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[
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0.157... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"La",
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"Ta",
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[
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[
"In",
"Tl"
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1,
1,
1
] | 3 | [
[
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0
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[
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0
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[
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[
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
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"In",
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[
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[
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[
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] | 0 | 2.065265 | pbe | true | 623c628f871a501de08143ca02e7fb7e_164_Tl2In3 |
[
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"Li",
"Nd"
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1,
1,
1
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[
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0
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[
2.217738889,
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0
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[
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] | oqmd-8132212 | [
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[
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[
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4.121509999... | [{"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": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
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"Ge",
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"Li",
"Li",
"Li",
"Nd",
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] | 2024-11-01 00:00:00 | [
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[
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[
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... | -0.007094 | null | pbe | true | 7a7bc85dab226fcf73477af0b1c0c0b4_63_Li4Nd4Ge6 |
[
"La",
"N",
"Sb",
"W"
] | 80 | A12B3C3D2 | La3N12Sb3W2 | La3 N12 Sb3 W2 | 4 | [
1,
1,
1
] | 3 | [
[
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[
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[
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] | oqmd-5319706 | [
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... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
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"N"... | 2024-11-01 00:00:00 | [
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[
"Ir",
"La"
] | 4 | A3B | Ir3La | La1 Ir3 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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[
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] | -0.000026 | 5.181565 | pbe | true | 2f373fc3700ec49006c6d5a908c4e36d_166_La1Ir3 |
[
"Ir",
"Mo"
] | 4 | A3B | Ir3Mo | Mo1 Ir3 | 2 | [
1,
1,
1
] | 3 | [
[
2.77305034,
0,
0
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[
0,
4.41330765,
0
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[
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] | agm003190575 | [
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Mo",
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"Ir",
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] | 2023-11-16 06:57:59 | [
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] | 0.000012 | 2.619831 | pbe | true | a2d2bcd2d1eb1a2e962b04331bb88f7d_25_Mo1Ir3 |
[
"Ir",
"Mo"
] | 4 | A3B | Ir3Mo | Mo1 Ir3 | 2 | [
1,
1,
1
] | 3 | [
[
5.22363646,
0.00169282,
-0.0026865
],
[
2.26876485,
4.7052191,
0.0026865
],
[
-3.00140299,
-3.5390143,
2.3986133
]
] | agm003798752 | [
[
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2.396849706201056
],
[
2.60740528121446,
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2.396849706227921
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[
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Ir",
"Mo"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
10.0428915,
0.13821852,
-0.03530784
],
[
0.13821852,
9.909709,
0.05620631
],
[
-0.03530784,
0.05620631,
9.900545
]
] | -38.175046 | [
0,
0,
0,
0
] | [
[
-0.00512512,
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[
0.00306129,
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-0.00080144,
0.00054284
],
[
0.00156035,
-0.00248374,
0.0016823
]
] | -0.000002 | 3.365122 | pbe | true | 7118c06e09cc1587f23de116ab407447_44_Mo1Ir3 |
[
"La",
"Na",
"O",
"P"
] | 112 | A8B3C2D | LaNa3O8P2 | La8 Na24 O64 P16 | 4 | [
1,
1,
1
] | 3 | [
[
0,
-5.43044202,
0
],
[
-14.17153407,
0,
0
],
[
0,
0,
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]
] | mp-1210985 | [
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[
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[
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-9.382984848156... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
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"Na",
"Na",
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"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
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"Na",
"Na",
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"Na",
"Na",
"Na",
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"La",
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"La",
"La",
"La",
"La",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",... | 2019-01-12 13:25:58 | [
0.07142857142857142,
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[
0,
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[
0,
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0... | [
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[
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[
0.07422614,
0.042130... | 0 | 2.666344 | pbe | true | fdd3e6a0176b461c9123ee9b74c0d105_29_Na24La8P16O64 |