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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"B",
"Ca",
"Re"
] | 5 | A3BC | B3CaRe | Ca1 Re1 B3 | 3 | [
1,
1,
1
] | 3 | [
[
4.10230301,
0.38277035,
-0.04715442
],
[
0.49752903,
4.08911434,
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],
[
-0.76861104,
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3.98628038
]
] | agm005862903 | [
[
4.498713229712705,
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],
[
1.6271585408267937,
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1.6214836840620177
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[
2.5936862514729975,
2.5185718236897983,
0.30457015175370994
]... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached":... | [
"Ca",
"Re",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
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0.11401926,
0.02623174,
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],
[
-0.09080689,
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] | -34.571291 | [
0,
0,
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0,
0
] | [
[
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[
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[
0.00169786,
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[
0.0016656,
0.00161012,
-0.00087459
],
[
0.00126888,
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-0.00134336
]
] | -0.000002 | 0.65729 | pbe | true | 48a0acfbbbb6c5488c10c0e4973477ab_160_Ca1Re1B3 |
[
"B",
"Ca",
"V"
] | 4 | A2BC | B2CaV | Ca1 V1 B2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.95505782,
2.95505782
],
[
2.95505782,
0,
2.95505782
],
[
2.95505782,
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0
]
] | agm002642306 | [
[
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[
4.43258673,
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],
[
2.95505782,
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] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "V", "attached": n... | [
"Ca",
"B",
"B",
"V"
] | 2023-11-16 06:57:59 | [
0.5,
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0.25
] | [
[
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0
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[
0,
4.7071853,
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],
[
0,
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]
] | -21.259364 | [
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1.752
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.811839 | 3.181549 | pbe | true | 3d367fb8ad7c0ad2b55ff2e25d747a83_225_Ca1V1B2 |
[
"B",
"Cd",
"Rh"
] | 20 | A3BC | BCdRh3 | Cd4 B4 Rh12 | 3 | [
1,
1,
1
] | 3 | [
[
0,
5.46429289,
5.46429289
],
[
5.46429289,
0,
5.46429289
],
[
5.46429289,
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0
]
] | agm003039507 | [
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4.0982196675,
1.3660732225
],
[
2.0864280034705396,
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],
[
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "B", "attached":... | [
"B",
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"Rh",
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"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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0,
0
],
[
0,
8.60565,
0
],
[
0,
0,
8.60565
]
] | -118.583032 | [
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0,
0,
0,
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] | [
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[
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[
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[
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[
0,
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0
],
[
0,... | -0.000381 | 25.774162 | pbe | true | bbc6a3bd9c92b24efed97217f8c6cbf6_227_Cd4B4Rh12 |
[
"B",
"Ce",
"Ni"
] | 5 | A2B2C | B2CeNi2 | Ce1 Ni2 B2 | 3 | [
1,
1,
1
] | 3 | [
[
2.97043566,
0,
-1.28031078
],
[
-0.35262944,
3.83610327,
-0.81813035
],
[
0.51991483,
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5.29224076
]
] | agm005882315 | [
[
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[
0.741387762895306,
3.310074392696989,
1.720082236924979
],
[
2.396333287104694,
0.3708658673030108,
... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "B", "attached":... | [
"Ce",
"Ni",
"Ni",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
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[
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],
[
-0.02763394,
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]
] | -32.644836 | [
0,
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0,
0
] | [
[
0,
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[
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[
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0.00378363,
-0.00131155
],
[
0.0005653,
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0.00131155
]
] | -0.000062 | 6.067884 | pbe | true | 83b345fb602ad63f6c7f61e2e007e992_12_Ce1Ni2B2 |
[
"B",
"Cl",
"Sb"
] | 11 | A8B2C | B2Cl8Sb | B2 Sb1 Cl8 | 3 | [
1,
1,
1
] | 3 | [
[
7.17939045,
0.19887329,
0.1508969
],
[
0.29845951,
7.22598221,
-0.29360123
],
[
0.29845951,
1.6629461,
7.03815536
]
] | agm003524945 | [
[
5.512346924720953,
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[
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[
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[
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3.673403792137429,
6.6265068004902306
],
[
5.7297896276112965,
1.7169184585130446,
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"B",
"Sb",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
0.00415217,
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0.00163982
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[
0.00216111,
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],
[
0.00163976,
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0.01995052
]
] | -40.658892 | [
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0.002,
0.376,
0.011,
0.011,
0.007,
0.007,
0.011,
0.011,
0.003,
0.003
] | [
[
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],
[
0,
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0
],
[
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0.00088658
],
[
0.00036008,
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],
[
0.00590234,
-0.00313604,
-0.0023795
],
[... | 1 | -0.028524 | pbe | true | 8ec8c1ea780a0d83872e58bb0740c11c_12_B2Sb1Cl8 |
[
"B",
"Cl",
"Pd"
] | 5 | A3BC | B3ClPd | B3 Pd1 Cl1 | 3 | [
1,
1,
1
] | 3 | [
[
3.84191458,
0,
0
],
[
0,
3.84191458,
0
],
[
0,
0,
3.84191458
]
] | agm002408143 | [
[
0,
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0
],
[
0,
0,
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],
[
1.92095729,
0,
0
],
[
1.92095729,
1.92095729,
1.92095729
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pd", "attached": ... | [
"B",
"B",
"B",
"Pd",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
2.8784258,
0,
0
],
[
0,
2.8784258,
0
],
[
0,
0,
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]
] | -16.300323 | [
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.600542 | pbe | true | f3ce2677fcbfbba873ddd5bb9337e1a7_221_B3Pd1Cl1 |
[
"B",
"Co",
"Sm"
] | 7 | A3B2C2 | B3Co2Sm2 | Sm2 Co2 B3 | 3 | [
1,
1,
1
] | 3 | [
[
3.8387675,
0,
0
],
[
-1.91938375,
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0.00715742
],
[
0,
-2.58358601,
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]
] | agm003312691 | [
[
1.9193837308061628,
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[
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[
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3.4564698030333
],
[
0.000001919383750083554,
1.099863010279745,
1.9751071169666996
]... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sm", "attached": ... | [
"Sm",
"Sm",
"Co",
"Co",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
[
1.310104,
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[
0,
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],
[
0,
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]
] | -45.208732 | [
0,
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0,
0,
0,
0,
0
] | [
[
0,
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[
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[
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[
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[
0,
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],
[
0,
0.0008943,
0.00251649
]
] | 0.000027 | 4.84776 | pbe | true | d20613bf01327b345cd0ad54e3215338_12_Sm2Co2B3 |
[
"B",
"Co",
"S"
] | 8 | A2BC | BCo2S | Co4 B2 S2 | 3 | [
1,
1,
1
] | 3 | [
[
4.55444923,
0,
0
],
[
0,
4.55444923,
0
],
[
2.27722461,
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]
] | agm002795958 | [
[
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[
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[
3.213405270779698,
1.1386123062500002,
1.218803345
],
[
1.3410439567203025... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": n... | [
"S",
"S",
"B",
"B",
"Co",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.7862444,
0,
0
],
[
0,
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],
[
0,
0,
2.1549902
]
] | -49.254737 | [
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0
],
[
0,
0.00495469,
0
],
[
0,
-0.00495469,
0
]
] | 0 | 4.955769 | pbe | true | 57b13e5561d72de19fb99b0b8508c00f_122_Co4B2S2 |
[
"B",
"Co",
"Ti"
] | 9 | A6B2C | BCo6Ti2 | Ti2 Co6 B1 | 3 | [
1,
1,
1
] | 3 | [
[
2.55052136,
0,
-0.07854402
],
[
0,
7.13134952,
0
],
[
-1.05324131,
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]
] | agm003487156 | [
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0.5069821421628979,
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1.4178050975337182
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[
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2.0054658766477704
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[
1.5335399753779173,
4.697341769233261,
3.6094849633522297... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ti", "attached": ... | [
"Ti",
"Ti",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"B"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
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0.2222222222222222
] | [
[
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[
0,
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],
[
-0.01988787,
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]
] | -65.551501 | [
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1.387,
1.387,
1.387,
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] | [
[
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[
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[
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[
0,
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0
],
[
0.00... | 6.158704 | 9.19208 | pbe | true | 31f61781416e76ce8ea0182d2a048912_12_Ti2Co6B1 |
[
"B",
"Cr",
"Pb"
] | 9 | A6B2C | BCr6Pb2 | Cr6 B1 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
5.59028384,
0.00000772,
-0.00009085
],
[
2.7951486,
4.84143662,
-0.00007766
],
[
2.79506996,
1.61378424,
4.56447952
]
] | agm002388565 | [
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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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... | -0.000008 | 0.916363 | pbe | true | b1a0923b9a6d31ece1f65220019e09aa_1_Li2B4H2 |
[
"B",
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1,
1,
1
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[
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0,
0
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[
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[
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5.17058... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ir", "attached": ... | [
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... | 0.005577 | null | pbe | true | c7328487bb652b31d80a7e2b84686c20_55_Hf4B16Ir4 |
[
"B",
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] | 6 | ABC | BHfK | K2 Hf2 B2 | 3 | [
1,
1,
1
] | 3 | [
[
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... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": n... | [
"K",
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[
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-0.0018986... | 0.000001 | 4.062572 | pbe | true | 7ca8333ab9df9241dc4caa5a23aa9b7c_2_K2Hf2B2 |
[
"B",
"Hf",
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] | 16 | A5B2C | B2Hf5Pb | Hf10 B4 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
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4e-8,
-2.90525743
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[
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5.2099379... | [{"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": "B", "attached":... | [
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] | 2023-11-16 06:57:59 | [
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0.001... | 0.000142 | 15.671147 | pbe | true | 9775e693a44856eb7559d5b6800494af_140_Hf10B4Pb2 |
[
"B",
"Hg",
"La"
] | 6 | ABC | BHgLa | La2 Hg2 B2 | 3 | [
1,
1,
1
] | 3 | [
[
3.22480748,
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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": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "B", "attached":... | [
"B",
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] | 2023-11-16 06:57:59 | [
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[
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[
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-0.0061... | 0 | 2.87841 | pbe | true | 37cda0d88dcce6379151a5969f8426aa_12_La2Hg2B2 |
[
"B",
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] | 6 | A3B2C | BHo2Ir3 | Ho2 B1 Ir3 | 3 | [
1,
1,
1
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0
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[
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[
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[
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... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached":... | [
"Ho",
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] | 2023-11-16 06:57:59 | [
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[
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[
0,
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[
0,
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]
] | 0 | 2.886147 | pbe | true | f532dbb35c08e7a38ae2f22ac98b7643_71_Ho2B1Ir3 |
[
"B",
"Ho",
"Ir"
] | 9 | A6B2C | BHo2Ir6 | Ho2 B1 Ir6 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
2.91320102,
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[
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[
5.8264020615... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached":... | [
"B",
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] | 2023-11-16 06:57:59 | [
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[
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[
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... | 0.000001 | 4.227823 | pbe | true | 0bef72d07bd0e13a407faec5fe049079_225_Ho2B1Ir6 |
[
"B",
"In",
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] | 4 | A2BC | B2InPt | In1 B2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.94576049,
2.94576049
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[
2.94576049,
0,
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[
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] | agm002639113 | [
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[
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": ... | [
"B",
"B",
"Pt",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
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[
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[
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[
0,
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[
0,
0,
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]
] | 0 | 1.771088 | pbe | true | d28431c2c652b570e26832fd2f5b63a1_225_In1B2Pt1 |
[
"B",
"Ir",
"La"
] | 11 | A5B4C2 | B4Ir5La2 | La2 B4 Ir5 | 3 | [
1,
1,
1
] | 3 | [
[
5.57900405,
0,
-0.00029728
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[
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[
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] | agm002137368 | [
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[
... | [{"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": "B", "attached":... | [
"B",
"B",
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"Ir",
"Ir",
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"La",
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] | 2023-11-16 06:57:59 | [
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0.45454545454545453,
0.18181818181818182
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[
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[
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[
0,
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... | 0 | 4.032338 | pbe | true | f7a35be8e7abf6d348aacc21705f960b_69_La2B4Ir5 |
[
"B",
"Ir",
"Mo"
] | 6 | A4BC | B4IrMo | B4 Mo1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
2.96377018,
0,
0
],
[
-1.4818857,
2.56669991,
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[
0,
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] | agm003200408 | [
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[
-0.000001888551960... | [{"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"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"B",
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"B",
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] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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] | -47.863387 | [
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[
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[
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[
0,
0,
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[
0,
0,
0
]
] | 0.000017 | 2.511295 | pbe | true | 8a68ef06417be8e46b9b5d09754f7884_187_B4Mo1Ir1 |
[
"B",
"Ir",
"Si"
] | 8 | A2BC | BIrSi2 | Si4 B2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
5.01758223,
0,
0
],
[
0,
5.01758223,
0
],
[
2.50879112,
2.50879112,
5.03946857
]
] | agm002794030 | [
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3.492687611510965,
1.2543955587500002,
1.2598671425
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1.5248946209890353,
3.7631866737500004,
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[
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[
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3.7796014275000003
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[
0,
0,
0... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": ... | [
"Si",
"Si",
"Si",
"Si",
"Ir",
"Ir",
"B",
"B"
] | 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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] | -51.736497 | [
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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 | 0 | pbe | true | 8b0fc5e4a4a2c28012ae6fdc5ccd03ec_122_Si4B2Ir2 |
[
"B",
"K",
"P"
] | 12 | A3B2C | BK3P2 | K6 B2 P4 | 3 | [
1,
1,
1
] | 3 | [
[
5.13995766,
-0.0000078,
-0.00012529
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[
2.56998095,
7.00194618,
0.13178963
],
[
2.56972438,
0.35103532,
10.40885732
]
] | agm002137975 | [
[
7.70942719567763,
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5.139827318149226,
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[
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[
... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": nul... | [
"P",
"P",
"P",
"P",
"K",
"K",
"K",
"K",
"K",
"K",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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0.3333333333333333
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[
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[
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[
0.00157212,
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] | -46.204652 | [
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[
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[
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[
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-0.0053... | 0 | 0 | pbe | true | ecc55bbd08873446b96f254cabcecbf4_12_K6B2P4 |
[
"B",
"Li",
"O"
] | 26 | A6B5C2 | B2Li5O6 | Li10 B4 O12 | 3 | [
1,
1,
1
] | 3 | [
[
2.57387627,
0,
0
],
[
0,
8.99321401,
0
],
[
0,
0,
9.62347148
]
] | agm005648248 | [
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4.76391170601071
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[
1.286938135,
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[
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[
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4.451465... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": n... | [
"Li",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.15384615384615385,
0.38461538461538464,
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] | [
[
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[
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0
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[
0,
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]
] | -157.975757 | [
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0.025,
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0.025,
0.025,
0.191,
0.191,
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[
0,
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[
0,
-0.00398933,
... | 1.924596 | 3.671959 | pbe | true | 11cabd8beafccaa16660c2a02efab543_55_Li10B4O12 |
[
"B",
"Mg",
"Tl"
] | 5 | A3BC | BMg3Tl | Mg3 Tl1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
5.27252016,
0,
0
],
[
0,
5.27252016,
0
],
[
0,
0,
5.27252016
]
] | agm002410182 | [
[
0,
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0
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[
2.63626008,
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2.63626008
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[
0,
2.63626008,
0
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[
0,
0,
2.63626008
],
[
2.63626008,
0,
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] | [{"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": "B", "attached":... | [
"Tl",
"B",
"Mg",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.8294206,
0,
0
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[
0,
1.8294206,
0
],
[
0,
0,
1.8294206
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] | -7.718169 | [
0,
0,
0,
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
]
] | 0.000001 | 3.481661 | pbe | true | 0de030062163c060059a0d44bc1d9d3d_221_Mg3Tl1B1 |
[
"B",
"Mn",
"Re"
] | 6 | ABC | BMnRe | Mn2 Re2 B2 | 3 | [
1,
1,
1
] | 3 | [
[
2.8382009,
0,
0
],
[
0,
4.27627097,
-0.11872471
],
[
-1.41910045,
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5.15808375
]
] | agm003607331 | [
[
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],
[
1.4191004641910043,
3.2134267688526617,
0.6487846274213142
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[
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1.0754048118776485,
1.4023637541680098
],
[
1.4191004641910046,
2.1413415781223515,
3.63699528583... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "B", "attached":... | [
"Mn",
"Mn",
"Re",
"Re",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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0,
0
],
[
0,
5.8209167,
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],
[
0,
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5.8130074
]
] | -58.013499 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
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[
0,
0.002918,
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[
0,
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[
0,
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0.00164011
],
[
0,
0.00113702,
-0.00279132
],
[
0,
-0.00113702,
0.00279132
]
] | 0.000004 | 3.58067 | pbe | true | dd6c1788c605920e9a6e19e6168bde1a_12_Mn2Re2B2 |
[
"B",
"Mn",
"U"
] | 7 | A4B2C | B4Mn2U | U1 Mn2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
2.88806836,
0,
-0.65847468
],
[
-0.15899676,
2.98505594,
-0.69735902
],
[
0.25192172,
0.24986101,
7.76769293
]
] | agm005968453 | [
[
1.8732152888991402,
2.040836533285607,
1.553156039909032
],
[
1.1077780311008596,
1.194080416714393,
4.858703190090968
],
[
0.245831243917184,
1.8432026456480959,
1.078221554396986
],
[
2.735162076082816,
1.3917143043519042,
5.333637675603014
],
[
... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "B", "attached": n... | [
"B",
"B",
"B",
"B",
"Mn",
"Mn",
"U"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
[
5.4550743,
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[
-0.02007491,
6.000905,
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],
[
0.04345248,
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5.6357474
]
] | -59.077948 | [
-0.061,
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-0.031,
-0.031,
1.615,
1.615,
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] | [
[
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[
0.00048067,
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[
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[
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[
-0.00141321,
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[
0.00141321,
0.00152331,... | 2.915628 | 6.343183 | pbe | true | a989acfcc325674b4971cdebe489f9c1_71_U1Mn2B4 |
[
"B",
"Mn",
"V"
] | 6 | A4BC | B4MnV | Mn1 V1 B4 | 3 | [
1,
1,
1
] | 3 | [
[
3.95571846,
0,
0
],
[
1.97785923,
3.42575267,
0
],
[
1.97785923,
1.14191756,
3.22983059
]
] | agm001170925 | [
[
3.955720418080638,
2.283833960373104,
0.3648124657778664
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[
3.955720418080638,
1.1052264801391989,
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[
4.976424440503549,
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2.031615150697746
],
[
2.935016395657726,
2.873137703070382,
2.031615150697746
],
[
... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "V", "attached": n... | [
"B",
"B",
"B",
"B",
"Mn",
"V"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
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0,
0
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[
0,
9.289517,
0
],
[
0,
0,
9.289517
]
] | -44.950435 | [
0,
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0,
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] | [
[
0,
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[
0,
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[
0.00418456,
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[
-0.00418456,
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0.00170834
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000233 | 3.273683 | pbe | true | 21db73f16671d26cae5b6269bb92e74c_216_Mn1V1B4 |
[
"B",
"Mo",
"Tb"
] | 9 | A6B2C | B6Mo2Tb | Tb1 B6 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
3.51411447,
0,
0.00000611
],
[
-0.00000515,
4.65756592,
-2.68904262
],
[
0.0000103,
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5.37809527
]
] | agm005608194 | [
[
0,
0,
0
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[
1.7570589897085152,
1.586934278266432,
0.916217342823295
],
[
1.757064144395655,
3.0706276417375675,
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[
1.7570710537913097,
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3.545662410617753
],
[
1.757064139708515,
3.0706262788531675,
3... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "B", "attached":... | [
"Tb",
"B",
"B",
"B",
"B",
"B",
"B",
"Mo",
"Mo"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] | [
[
0.25077346,
0,
6.1e-7
],
[
0,
0.09004516,
3e-8
],
[
6.1e-7,
3e-8,
0.09004528
]
] | -69.925091 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
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[
0,
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[
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[
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[
0,
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0.00002131
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[
0,
0,
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[
0,
0,
... | -0.000233 | 3.944969 | pbe | true | 2784a92c39a8e83d7b0111e40c15dd6d_191_Tb1B6Mo2 |
[
"B",
"Na",
"Pt"
] | 5 | A3BC | BNaPt3 | Na1 B1 Pt3 | 3 | [
1,
1,
1
] | 3 | [
[
4.61054861,
0,
0
],
[
0,
4.61054861,
0
],
[
0,
0,
4.61054861
]
] | agm002406366 | [
[
0,
0,
0
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[
2.305274305,
2.305274305,
2.305274305
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[
0,
2.305274305,
0
],
[
0,
0,
2.305274305
],
[
2.305274305,
0,
0
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": ... | [
"Na",
"B",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-0.39820504,
0,
0
],
[
0,
-0.39820504,
0
],
[
0,
0,
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]
] | -14.696649 | [
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 | 1.033431 | pbe | true | 218430b6dd88ce6368be28a7774def7f_221_Na1B1Pt3 |
[
"B",
"Nb",
"Re"
] | 8 | A2BC | BNbRe2 | Nb2 Re4 B2 | 3 | [
1,
1,
1
] | 3 | [
[
2.99317848,
0,
0
],
[
0,
4.23750683,
0
],
[
-1.49658924,
0,
8.89574888
]
] | agm003621760 | [
[
3.2722655686848157e-17,
1.0593767075,
6.837624504993692
],
[
1.49658924,
3.1781301225,
2.058124375006307
],
[
1.4965877284448676,
1.0593767075,
4.446242159038008
],
[
0.0000015115551324743183,
3.1781301225,
4.44950672096199
],
[
1.496589239237138... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "B", "attached":... | [
"Nb",
"Nb",
"Re",
"Re",
"Re",
"Re",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.5133545,
0,
0
],
[
0,
0.379984,
0
],
[
0,
0,
0.31743154
]
] | -82.557476 | [
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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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... | 0.000002 | 4.027504 | pbe | true | 55da8ade444a3b50091eb423d98535a3_191_Y2Th1B6 |
[
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] | 0.000003 | 8.442448 | pbe | true | b779a0e5e7c5ca4fd233339e898d4a09_123_Ba3Na4Ca1 |
[
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2.563765446873577... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cd", "attached"... | [
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[... | 0 | 6.038366 | pbe | true | d0e19f4d25c984db95c20a5b040fd425_71_Ba1Tl6Cd6 |
[
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[
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1,
1,
1
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[
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1,
1
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-0... | 12.539871 | 14.965943 | pbe | true | 154760b6e8e330de4d980478ae2faef8_186_Ba2Cu8O14 |
[
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1,
1,
1
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0,
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached"... | [
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0.00214... | 0.000005 | 11.976688 | pbe | true | aae4b2a222b368273872a504098fe3cc_141_Ba2Zn18Cu4 |
[
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1,
1,
1
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6.5e-7
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[... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ga", "attached": ... | [
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[
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-... | 0.958965 | 6.137535 | pbe | true | 94f3dee0673985593e7faf9990c08179_11_Ba6Ga2F2 |
[
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"F",
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1,
1,
1
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[
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0
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[
0,
5.9646643,
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[
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[
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1.533144427997112... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sr", "attached": ... | [
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[
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[
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1,
1,
1
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0,
0
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[
0,
4.63049319,
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[
1.5031996887057502... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ru", "attached": ... | [
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] | 4.180337 | 3.122725 | pbe | true | 235ef11a31886659c84fd68f85059798_122_Ba2Ru2F4 |
[
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1,
1,
1
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0.03051706
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2.11742542,
3.59540237,
0.03051706
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[
2.05264774,
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] | agm004324188 | [
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[
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] | -33.063712 | [
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[
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] | 0.741116 | 4.859265 | pbe | true | 322f643b8bebb6627e1b7a1a3fd1b464_166_Ba1Fe1W2 |
[
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1,
1,
1
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0.70670611,
0
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[
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] | -37.724597 | [
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[
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0... | 0.000001 | 2.578872 | pbe | true | eeaa1de9fd86ce92c7e5cd0162551be1_11_Ba2Ge4Pd2 |
[
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1,
1,
1
] | 3 | [
[
8.1712361,
0,
0
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[
0,
8.1712361,
0
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[
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] | agm002834006 | [
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[... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sb", "attached"... | [
"Sb",
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0.25,
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] | -32.796043 | [
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] | 0 | 1.563425 | pbe | true | e639a471d903a95c4e0710a4a9006f54_122_Ba2Ge2Sb4 |
[
"Ba",
"H",
"Te"
] | 10 | A3BC | BaH3Te | Ba2 Te2 H6 | 3 | [
1,
1,
1
] | 3 | [
[
3.80050079,
0,
-2.43446424
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[
0,
5.91984175,
0
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[
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1.52095738... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Te", "attached": ... | [
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[
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[
"Ba",
"H",
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] | 8 | A5B2C | Ba5HTl2 | Ba5 Tl2 H1 | 3 | [
1,
1,
1
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[
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0.0022553... | 0.000004 | 7.008916 | pbe | true | 3fbb470c6beaff2d5798c6f4b18399d3_1_Ba5Tl2H1 |
[
"Ba",
"Hg",
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] | 5 | A2B2C | BaHg2Sc2 | Ba1 Sc2 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
5.33317513,
0,
0
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[
0,
5.33317513,
0
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
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[
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[
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[
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] | 1.229008 | 7.687105 | pbe | true | 445edecee4d9cb66ddd9b497086054ed_139_Ba1Sc2Hg2 |
[
"Ba",
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] | 21 | A12B7C2 | Ba2Ir12Si7 | Ba2 Si7 Ir12 | 3 | [
1,
1,
1
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[
3.93941396,
0,
0
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[
0,
8.59588952,
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[
0,
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[
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] | 2023-11-16 06:57:59 | [
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[
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0.00201453,
0.00081... | 0 | 8.040448 | pbe | true | 241a772fff665bf72b3a07655483d795_174_Ba2Si7Ir12 |
[
"Ba",
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] | 10 | A2B2C | Ba2Li2Pb | Ba4 Li4 Pb2 | 3 | [
1,
1,
1
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[
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0
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[
0,
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[
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Li", "attached"... | [
"Pb",
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[
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... | -0 | 6.386101 | pbe | true | f74e5e7e9c9f865e8fb0db467cdbf32a_127_Ba4Li4Pb2 |
[
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1,
1,
1
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[
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0.01071112,
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[
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] | 0.000582 | 3.728876 | pbe | true | 8e1cc853f6d221fb7f2ff9ac71e61458_44_Ba1Mg1Mo1 |
[
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1,
1,
1
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[
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mg", "attached"... | [
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[
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-0.... | 0.000489 | 22.436241 | pbe | true | 16d24e28d00c6903144201dde64e7286_140_Ba10Mg2Tl4 |
[
"Ba",
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"S"
] | 24 | A3B2C | Ba2MnS3 | Ba8 Mn4 S12 | 3 | [
1,
1,
1
] | 3 | [
[
4.35206115,
0,
0
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[
0,
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[
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] | mp-18445 | [
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[
1.0880... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "S", "attached":... | [
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[
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[
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0.00160417,
0.00034... | null | 3.377279 | pbe | true | 52c14d0faba7ef203e6217548ec67fcf_62_Ba8Mn4S12 |
[
"Ba",
"N",
"O"
] | 8 | A5B2C | Ba2NO5 | Ba2 N1 O5 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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-2.73291585788668... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "N", "attached": n... | [
"Ba",
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[
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-0.00064... | 0.972792 | -0.143946 | pbe | true | fca153892aef80cffec5c1a1fe1b2eba_107_Ba2N1O5 |
[
"Ba",
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] | 64 | A4B3C | Ba3N4W | Ba24 W8 N32 | 3 | [
1,
1,
1
] | 3 | [
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[
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] | agm005228664 | [
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "N", "attached": n... | [
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... | 2023-11-16 06:57:59 | [
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-0.002... | 0.000001 | 0 | pbe | true | 90fb1252c94a7ff16c2f8acc3ecc19f3_61_Ba24W8N32 |
[
"Ba",
"Na",
"Sn"
] | 4 | A2BC | BaNaSn2 | Ba1 Na1 Sn2 | 3 | [
1,
1,
1
] | 3 | [
[
4.06133514,
0,
0
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[
0,
4.06133514,
0
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[
0,
0,
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] | agm001811544 | [
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Na", "attached"... | [
"Na",
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] | 2023-11-16 06:57:59 | [
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1.9314052,
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[
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] | -12.64781 | [
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[
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] | -0.000002 | 2.172361 | pbe | true | e378f224b52ea163ed863e13026cf0b1_123_Ba1Na1Sn2 |
[
"Ba",
"Nb",
"Se"
] | 5 | A3BC | BaNbSe3 | Ba1 Nb1 Se3 | 3 | [
1,
1,
1
] | 3 | [
[
5.90539654,
0,
0
],
[
0,
5.90539654,
0
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[
0,
0,
5.90539654
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] | agm002595048 | [
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Se", "attached"... | [
"Nb",
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"Se",
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] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
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[
0,
0.6329322,
0
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[
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] | -17.934113 | [
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.000002 | 6.3068 | pbe | true | baa0f980e1f6db5ba698db4221eb7399_221_Ba1Nb1Se3 |
[
"Ba",
"O",
"Pa"
] | 18 | A6B2C | BaO6Pa2 | Ba1 O6 Pa2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
5.592408101,
5.592408101
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[
5.592408101,
0,
5.592408101
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[
5.592408101,
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0
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] | oqmd-9602848 | [
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[
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[
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[
2.3261499999999997,
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[
5.59241,
2.32614999... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": ... | [
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] | 2024-11-01 00:00:00 | [
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0,
31.59851888,
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[
0,
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31.59851888
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[
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... | -0.00341 | null | pbe | true | ffcecf511b9175e2ecb6cf9ee63ceed8_227_Ba2Pa4O12 |
[
"Ba",
"O",
"Sn"
] | 4 | A2BC | BaOSn2 | Ba1 Sn2 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.78092062,
3.78092062
],
[
3.78092062,
0,
3.78092062
],
[
3.78092062,
3.78092062,
0
]
] | agm002720815 | [
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[
0,
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0
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[
1.89046031,
1.89046031,
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": ... | [
"Ba",
"O",
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"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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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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] | -14.117737 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.001532 | 5.811482 | pbe | true | bc522f1969f96a02d92c91145c8e2f62_225_Ba1Sn2O1 |
[
"Ba",
"Os",
"Te"
] | 4 | A2BC | BaOs2Te | Ba1 Te1 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
5.97779606,
0.01091371,
0.00324881
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[
2.61684979,
5.37459414,
-0.00324879
],
[
-3.454458,
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2.73796996
]
] | agm003797494 | [
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1.7298573574999998,
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1.36736059
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[
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1.1936141193165941,
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1.057198319995114e-8
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Te", "attached"... | [
"Ba",
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"Te"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0.21691613
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[
-0.13592707,
0.21691613,
5.1030235
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] | -22.91601 | [
0,
0,
0,
0
] | [
[
0,
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0
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[
0.00268005,
0.00167935,
0
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[
-0.00268005,
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0
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[
0,
0,
0
]
] | -0.000041 | 4.972192 | pbe | true | 7460056b457532db58e208d699b86be3_71_Ba1Te1Os2 |
[
"Ba",
"Pa",
"S"
] | 4 | A2BC | BaPaS2 | Ba1 Pa1 S2 | 3 | [
1,
1,
1
] | 3 | [
[
3.55195919,
0,
0
],
[
0,
3.55195919,
0
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[
0,
0,
7.41226387
]
] | agm001132220 | [
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[
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0
],
[
1.775979595,
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pa", "attached": ... | [
"S",
"S",
"Pa",
"Ba"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0,
0
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[
0,
0.39954954,
0
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[
0,
0,
0.2613722
]
] | -25.301687 | [
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1.252,
0.047
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[
0,
0,
0.00526427
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.525337 | 5.091544 | pbe | true | 40f1cf66b6d22ba614998cf2bb3ba860_123_Ba1Pa1S2 |
[
"Ba",
"Pb",
"Tl"
] | 6 | A4BC | BaPbTl4 | Ba1 Tl4 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
6.59414088,
0,
0
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[
3.29707044,
5.71069352,
0
],
[
3.29707044,
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] | agm003199403 | [
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1.3460233725
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0,
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3.3700733374493903
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[
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3.3700733374493903
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pb", "attached"... | [
"Ba",
"Pb",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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0.6666666666666666
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0
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[
0,
3.4517453,
0
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[
0,
0,
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] | -15.861027 | [
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[
0,
0.00241613,
-0.00085423
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[
0,
0,
0.00256269
]
] | 0 | 5.132258 | pbe | true | f871e51c93b321eea4902e0a8bad9746_216_Ba1Tl4Pb1 |
[
"Ba",
"Pr",
"Te"
] | 22 | A6B4C | BaPr4Te6 | Ba2 Pr8 Te12 | 3 | [
1,
1,
1
] | 3 | [
[
4.57870985,
0,
0
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[
-2.28935542,
7.46175256,
-9.7e-7
],
[
9.8e-7,
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23.50247486
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] | agm006082514 | [
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2.2893550331960104,
2.4073197515680023,
5.8756184020573485
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[
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17.626855487942652
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[
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12.644838663686452
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[
-3.0381023749232713e-7,
6.098532579884272,
2.9653790829469977
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Te", "attached"... | [
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"Te",
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"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] | [
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2e-8
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[
-3e-8,
0.4815908,
-1.1e-7
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[
2e-8,
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] | -113.113774 | [
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[
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[
... | -0.000019 | 7.997262 | pbe | true | a2d72aa2e453e444cbf3e25552b4b49d_63_Ba2Pr8Te12 |
[
"Ba",
"Pt",
"Zn"
] | 14 | A3B3C | BaPt3Zn3 | Ba2 Zn6 Pt6 | 3 | [
1,
1,
1
] | 3 | [
[
6.95524624,
0,
0
],
[
0,
6.95524624,
0
],
[
0,
0,
6.95524624
]
] | agm005403296 | [
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0,
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3.47762312
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0,
5.21643468,
3.47762312
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[
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[
1.73881156,
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0
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[
3.47762312,
3.47762312,
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Zn", "attached"... | [
"Zn",
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"Zn",
"Zn",
"Ba",
"Ba",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
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3.6819785,
0,
0
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[
0,
3.6819785,
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[
0,
0,
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] | -52.220112 | [
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[
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[
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[
0,
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[
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[
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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
],... | 0.000006 | 7.047101 | pbe | true | 281d99bde3cefae3b06900995f8d1a84_223_Ba2Zn6Pt6 |
[
"Ba",
"Ru",
"Sn"
] | 11 | A6B4C | BaRu4Sn6 | Ba1 Sn6 Ru4 | 3 | [
1,
1,
1
] | 3 | [
[
7.06422019,
0.00796998,
-0.00088094
],
[
-0.00933907,
7.06425995,
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[
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4.94984306
]
] | agm002236151 | [
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ru", "attached"... | [
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"Ba",
"Sn",
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] | 2023-11-16 06:57:59 | [
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[
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-0.00344178... | -0.000031 | 8.700614 | pbe | true | c0280cf8362e7ce3c822a24e008e9465_121_Ba1Sn6Ru4 |
[
"Ba",
"Sr",
"Tc"
] | 4 | A2BC | BaSrTc2 | Ba1 Sr1 Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
5.61167375,
0,
0
],
[
0,
5.61167375,
0
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[
0,
0,
3.4467147
]
] | agm004081878 | [
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0,
0,
0
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[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sr", "attached"... | [
"Ba",
"Sr",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
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0.5
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[
0,
2.8546576,
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[
0,
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] | -18.937702 | [
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[
0,
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[
0,
0,
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[
0,
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] | 4.783238 | 4.274051 | pbe | true | 40049e8c173cda915bbc464944dd168d_123_Ba1Sr1Tc2 |
[
"Ba",
"Sr",
"Y"
] | 4 | A2BC | BaSr2Y | Ba1 Sr2 Y1 | 3 | [
1,
1,
1
] | 3 | [
[
3.95005292,
0.02158913,
0
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[
-1.35416923,
3.7107425,
0
],
[
0,
0,
12.99244015
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] | agm003866804 | [
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0,
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[
0,
0,
6.2146807829427795
],
[
1.297941845,
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached":... | [
"Ba",
"Sr",
"Sr",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
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0
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[
0.1576165,
1.160634,
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[
0,
0,
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] | -11.094199 | [
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0,
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0.012456 | 6.135782 | pbe | true | f4e92c75fc0710673d2582f3f7cc6041_65_Ba1Sr2Y1 |
[
"Ba",
"Tl",
"Zn"
] | 5 | A3BC | BaTlZn3 | Ba1 Tl1 Zn3 | 3 | [
1,
1,
1
] | 3 | [
[
5.38652057,
0,
0
],
[
0,
5.38652057,
0
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[
0,
0,
5.38652057
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] | agm002625355 | [
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0,
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[
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[
0,
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],
[
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] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Zn", "attached"... | [
"Zn",
"Zn",
"Zn",
"Tl",
"Ba"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
2.4276133,
0,
0
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[
0,
2.4276133,
0
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[
0,
0,
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] | -7.213943 | [
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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 | 3.906332 | pbe | true | f9bd3218e50d3c73b341da6e559d50b3_221_Ba1Tl1Zn3 |
[
"Be",
"Ce",
"Ge"
] | 18 | ABC | BeCeGe | Ce6 Be6 Ge6 | 3 | [
1,
1,
1
] | 3 | [
[
6.11410574,
0,
0
],
[
-3.05705287,
5.29497089,
0
],
[
0,
0,
10.23932727
]
] | agm001001032 | [
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3.05705287,
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0,
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0
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[
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3.41310567689091
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[
0.000003087623... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Be", "attached"... | [
"Ce",
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"Be",
"Be",
"Be",
"Be",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0
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[
0,
3.4995008,
0
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[
0,
0,
3.582444
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] | -89.644519 | [
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0.435,
0.435,
0.01,
0.01,
0.01,
0.01,
0.01,
0.01,
-0.009,
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-0.009,
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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,
... | 4.931352 | 25.934872 | pbe | true | d3ae4a852b6ff8fb0823b27187ca45d7_180_Ce6Be6Ge6 |
[
"Be",
"Cu",
"Sc"
] | 3 | ABC | BeCuSc | Sc1 Be1 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.97043833,
0,
0
],
[
-1.98521916,
3.43850045,
0
],
[
0,
0,
3.26693589
]
] | agm004048360 | [
[
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2.2923336447950016,
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[
0,
0,
0.5448470553697413
],
[
1.9852191865188582,
1.1461668052049985,
0.545001679445415
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sc", "attached"... | [
"Sc",
"Be",
"Cu"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
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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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]
] | -14.579418 | [
0,
0,
0
] | [
[
0,
0,
0.007872
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[
0,
0,
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],
[
0,
0,
-0.00439643
]
] | 0.000022 | 1.706945 | pbe | true | 254c24d45ec2f91d1e00bc33a5adc93c_187_Sc1Be1Cu1 |