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 ⌀ |
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[
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[
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[
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[
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[
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[
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[
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[
0.00540455,
0.03329451,
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],
[
0.00886762,
0.03176158,
-0.04137366
]
] | 0 | 4.471553 | pbe | true | e7a6b6f74ea57f2b3fcaa5012c4a0557_2_Sr8Ca1Y3Cu12Pb8O32 |
[
"Mo"
] | 8 | A | Mo | Mo8 | 1 | [
1,
1,
1
] | 3 | [
[
1.53320158,
4.89402247,
0.01414895
],
[
-1.53320158,
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0.01414895
],
[
0,
3.92059908,
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]
] | agm005243537 | [
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[
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}] | [
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo"
] | 2023-11-16 06:57:59 | [
1
] | [
[
10.293318,
0,
0
],
[
0,
9.71905,
0.18159218
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[
0,
0.1815922,
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] | -83.542485 | [
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[
0,
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[
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[
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[
0,
-0.01215777,
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[
0,
0.01215777,
-0.01880565
]
] | 0.000003 | 7.278297 | pbe | true | 72fe26874c031f3afebc06c0a264396c_12_Mo8 |
[
"Sb"
] | 8 | A | Sb | Sb8 | 1 | [
1,
1,
1
] | 3 | [
[
7.31652576,
0,
0
],
[
0,
7.31652576,
0
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[
0,
0,
6.07752791
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0
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[
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
1
] | [
[
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0,
0
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[
0,
0.2620268,
0
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[
0,
0,
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0
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[
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[
0.00085659,
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[
0.00085659,
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0
]
] | 0 | 2.614143 | pbe | true | 563d3f43ec92f7d0b9b7d6225e039924_124_Sb8 |
[
"Si"
] | 2 | A | Si | Si2 | 1 | [
1,
1,
1
] | 3 | [
[
2.67854826,
0,
0
],
[
-1.33927413,
2.31969083,
0
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[
0,
0,
4.62264978
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[
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1.155662445
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[
1.3392741433927413,
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] | [{"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
1
] | [
[
1.7626406,
0,
0
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[
0,
1.7626406,
0
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[
0,
0,
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] | -9.856206 | [
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
]
] | 0.000001 | 0.360524 | pbe | true | 123c2500ea5dc823bbb7e97654bab8c0_194_Si2 |
[
"Th"
] | 1 | A | Th | Th1 | 1 | [
1,
1,
1
] | 3 | [
[
3.48541749,
0,
0
],
[
-1.16180583,
3.28608312,
0
],
[
-1.16180583,
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]
] | agm005263858 | [
[
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0
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Th"
] | 2023-11-16 06:57:59 | [
1
] | [
[
0.5120752,
0,
0
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[
0,
0.5120752,
0
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[
0,
0,
0.5120752
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] | -7.247436 | [
0
] | [
[
0,
0,
0
]
] | 0 | 2.332886 | pbe | true | 18fe1fb4c87b357544084690ec7e61cf_229_Th1 |
[
"Ac",
"Tb"
] | 5 | A4B | Ac4Tb | Ac4 Tb1 | 2 | [
1,
1,
1
] | 3 | [
[
5.18237056,
-4e-8,
1.93472218
],
[
2.59118683,
6.18424118,
0.9673579
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[
0.42825048,
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]
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1.7271484345185242,
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[
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[
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}] | [
"Ac",
"Ac",
"Ac",
"Ac",
"Tb"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
0.93354994,
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[
9e-7,
0.8864103,
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],
[
0.01759889,
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]
] | -20.830574 | [
0,
0,
0,
0,
0
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[
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[
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[
0.00004211,
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[
0,
0,
0
]
] | 0 | 9.768758 | pbe | true | ad2b1cab6d174f6f25b9014df79cff07_87_Ac4Tb1 |
[
"Ag",
"Cl"
] | 12 | AB | AgCl | Ag6 Cl6 | 2 | [
1,
1,
1
] | 3 | [
[
14.29644232,
0.01464688,
0
],
[
-0.00538214,
4.0768681,
0
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[
0,
0,
18.89580225
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[
13.045000033379715,
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[
7.145530375175347,
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0
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[
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[
0,
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] | -32.251851 | [
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[
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[
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[
0,
0,
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[
0,
0,
0.00739534
]
] | -0 | 0 | pbe | true | 544eddb425bfdacf0227b72957789886_3_Ag6Cl6 |
[
"Ag",
"Cs"
] | 4 | A3B | AgCs3 | Cs3 Ag1 | 2 | [
1,
1,
1
] | 3 | [
[
6.50922376,
0,
0
],
[
0,
6.50922376,
0
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[
0,
0,
6.50922376
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[
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[
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] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"Cs",
"Ag"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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0,
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[
0,
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[
0,
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] | -4.887899 | [
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[
0,
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0
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[
0,
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[
0,
0,
0
]
] | 0.000377 | 1.668123 | pbe | true | 803b1847da12a682430808484f206eec_221_Cs3Ag1 |
[
"Ag",
"N"
] | 20 | A3B2 | Ag3N2 | Ag12 N8 | 2 | [
1,
1,
1
] | 3 | [
[
8.94300692,
0,
0
],
[
-4.47150346,
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0
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[
0,
0,
18.60640951
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] | agm2000045034 | [
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[
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[
4.471503504715035,
2.5816237008504292,
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] | [{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
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"Ag",
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"Ag",
"Ag",
"Ag",
"Ag",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
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0,
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],
[
0,
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0
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[
0,
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] | -82.694803 | [
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0,
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0,
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[
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[
0,
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[
0,
0,
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[
0,
0,
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]
] | -0.000147 | 6.840156 | pbe | true | 91bc14c263124c2f10e5570d7fadb0f1_183_Ag12N8 |
[
"Al",
"Cl"
] | 6 | A5B | AlCl5 | Al1 Cl5 | 2 | [
1,
1,
1
] | 3 | [
[
7.51158928,
-0.07664327,
-1.3320743
],
[
6.7851626,
3.22357197,
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],
[
-1.67073577,
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8.31378471
]
] | agm003202056 | [
[
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[
8.22989991363019,
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[
8.094800188336388,
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.8333333333333334
] | [
[
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],
[
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[
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1
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[
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] | -0.000061 | 3.743254 | pbe | true | 1077af973f71ecadcea9b0fd2b947c81_87_Al8O8 |
[
"Al",
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1,
1
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] | 0.002315 | 32.41199 | pbe | true | 1610b1dc9008b822d29ea13bda7d390e_136_Pr12Al8 |
[
"Al",
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1,
1,
1
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[
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1,
1
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"Al",
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] | 5.470902 | 13.786028 | pbe | true | e53e3f5a510ec9acf315ed91f5d091f7_191_Al1Ru6 |
[
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1
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] | 0.000009 | 3.340187 | pbe | true | bc442c4f60f67ad71aa4eeffb3471bda_31_Al6Si6 |
[
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1
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[
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[
0,
0.0037393,
0.00649366
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[
0,
-0.0037393,
-0.00649366
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] | 0 | 9.787012 | pbe | true | 3d7a638d457a8e89801f2a67d532e74e_62_Tm8Al4 |
[
"As",
"Co"
] | 3 | A2B | As2Co | Co1 As2 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.086334,
0
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[
0,
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2.978705
]
] | agm004209195 | [
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[
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"As",
"As",
"Co"
] | 2023-11-16 06:57:59 | [
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[
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] | -15.75145 | [
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[
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[
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]
] | 0.098147 | 2.710987 | pbe | true | 5f80dc06abe4845cd05335c702ff00ef_123_Co1As2 |
[
"Al",
"Y"
] | 3 | A2B | AlY2 | Y2 Al1 | 2 | [
1,
1,
1
] | 3 | [
[
-1.87057169,
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[
1.87057169,
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[
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"Y",
"Y",
"Al"
] | 2023-11-16 06:57:59 | [
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[
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[
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[
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[
0,
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[
0,
0,
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]
] | -0.000002 | 2.931826 | pbe | true | 2be86b8139f22d4fdb0ddd588b3c0221_71_Y2Al1 |
[
"As",
"Ga"
] | 6 | AB | AsGa | Ga3 As3 | 2 | [
1,
1,
1
] | 3 | [
[
5.7713494,
0,
0
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[
0,
4.01820563,
0
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[
0,
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19.44992066
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] | agm2000005498 | [
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"As",
"As",
"As",
"Ga",
"Ga",
"Ga"
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[
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[
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[
-0.02865217,
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0
]
] | 0 | 0.967217 | pbe | true | 283b7021cd9a779a17219dcc511c4888_3_Ga3As3 |
[
"As",
"Y"
] | 2 | AB | AsY | Y1 As1 | 2 | [
1,
1,
1
] | 3 | [
[
3.6157808,
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0
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[
-0.98433584,
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0
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[
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0,
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] | agm004221723 | [
[
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"As"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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0
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[
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] | 0 | 0.527758 | pbe | true | 67961f5b66aeccc875d0220b61aea422_65_Y1As1 |
[
"As",
"I"
] | 8 | AB | AsI | As4 I4 | 2 | [
1,
1,
1
] | 3 | [
[
9.23844214,
0,
0
],
[
0,
9.23844214,
0
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[
0,
0,
5.47590028
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] | agm004468566 | [
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0
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[
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"As",
"As",
"As",
"As",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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] | -23.49578 | [
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[
0.00164146,
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[
0.00164146,
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0
]
] | -0.000003 | -0.037228 | pbe | true | 7ba424422032da85e0de138f3abd3894_136_As4I4 |
[
"As",
"Si"
] | 5 | A3B2 | As3Si2 | Si2 As3 | 2 | [
1,
1,
1
] | 3 | [
[
1.82519997,
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0
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[
1.82519997,
3.16133909,
0
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[
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[
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] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si",
"As",
"As",
"As"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
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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,
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]
] | 0 | 2.060932 | pbe | true | 662cae0161cabb425a0b7e117eb78f97_164_Si2As3 |
[
"As",
"Zn"
] | 7 | A4B3 | As4Zn3 | Zn3 As4 | 2 | [
1,
1,
1
] | 3 | [
[
4.04342825,
0.00182205,
0
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[
6.06236362,
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0
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[
0,
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"As",
"As",
"As",
"As",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.42857142857142855
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[
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[
0.04535135,
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] | -21.844614 | [
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[
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]
] | -0.000001 | 0.353179 | pbe | true | 5ec2ba00b740157f83f399d36693f541_8_Zn3As4 |
[
"Au",
"Cd"
] | 11 | A7B4 | Au4Cd7 | Cd7 Au4 | 2 | [
1,
1,
1
] | 3 | [
[
4.30394463,
0,
0
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[
0,
7.08827728,
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[
0,
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] | agm005537211 | [
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.6363636363636364
] | [
[
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[
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7.069821,
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[
0,
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] | -20.342614 | [
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[
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[
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[
0,
-0.00018824,
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[
0,
0,
0
]
] | 0 | 4.401182 | pbe | true | 590550ee27c36bf267c585602884abcf_187_Cd7Au4 |
[
"Au",
"I"
] | 4 | A3B | AuI3 | Au1 I3 | 2 | [
1,
1,
1
] | 3 | [
[
4.18974027,
0,
0
],
[
0,
9.88923875,
0
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[
0,
0,
15
]
] | agm2000005555 | [
[
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7.5
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[
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4.122839879982929,
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] | [{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"I",
"I",
"I",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
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[
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[
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] | -7.712464 | [
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[
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[
0,
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[
0,
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0
]
] | -0.000001 | 2.736511 | pbe | true | 5e37ff829709f75f259fb2712ca3a9b9_47_Au1I3 |
[
"Au",
"Mg"
] | 3 | A2B | Au2Mg | Mg1 Au2 | 2 | [
1,
1,
1
] | 3 | [
[
2.94921452,
-0.0172476,
0
],
[
-3.00184045,
2.93659939,
0
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[
0,
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] | agm2000124614 | [
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[
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Mg",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
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0
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[
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[
0,
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] | -8.691496 | [
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] | [
[
0,
0,
0
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[
0,
0,
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],
[
0,
0,
0.0025187
]
] | 0 | 0.771455 | pbe | true | 5b00854aea160c709f388c9cffd3bd7e_47_Mg1Au2 |
[
"Au",
"Mn"
] | 5 | A3B2 | Au2Mn3 | Mn3 Au2 | 2 | [
1,
1,
1
] | 3 | [
[
10.64877126,
-1.46343598,
-0.02545258
],
[
10.64877126,
1.46343598,
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],
[
10.45369519,
0,
2.50177514
]
] | agm005418609 | [
[
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[
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2.188153114464166
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[
9.345853307623807,
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[
22.405384402376193,
1.04362331291685e-16,
1.729465935271222
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Mn",
"Mn",
"Mn",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
6.004935,
0,
0.07853767
],
[
0,
4.987472,
0
],
[
0.07853767,
0,
4.9935346
]
] | -33.086977 | [
3.405,
-2.855,
3.405,
0.049,
0.049
] | [
[
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0,
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[
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[
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0,
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[
0.00095497,
0,
0.00007371
]
] | 4.253084 | 3.157301 | pbe | true | 22e3b1a3c05ad24b312ee516e5dfa34d_166_Mn3Au2 |
[
"Au",
"Pd"
] | 11 | A6B5 | Au5Pd6 | Pd6 Au5 | 2 | [
1,
1,
1
] | 3 | [
[
15.9792063,
-0.05162369,
0
],
[
-7.97470597,
4.65180141,
0
],
[
0,
0,
15
]
] | agm2000118782 | [
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] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Au",
"Au",
"Au",
"Au",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
0.5454545454545454
] | [
[
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0
],
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0
],
[
0,
0,
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]
] | -38.43678 | [
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0.022,
0.029,
0.017,
0.029,
0.228,
0.172,
0.172,
0.287,
0.228,
0.197
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[
0.00139171,
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0
],
[
-0.00134018,
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0
]
] | 1.439843 | 23.883045 | pbe | true | d1d60eae00268610dad88bb3198fe180_38_Pd6Au5 |
[
"Au",
"S"
] | 6 | A2B | Au2S | Au4 S2 | 2 | [
1,
1,
1
] | 3 | [
[
5.57152537,
0.00446081,
0
],
[
1.31078694,
7.10840517,
0
],
[
0,
0,
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]
] | agm2000007830 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"S",
"S",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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] | [
[
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[
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]
] | -20.074635 | [
0,
0,
0,
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0
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[
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[
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]
] | -0 | -0.083143 | pbe | true | 2e13385eac5c47ce593c877b330c397c_2_Au4S2 |
[
"Au",
"Tl"
] | 10 | A3B2 | Au2Tl3 | Tl6 Au4 | 2 | [
1,
1,
1
] | 3 | [
[
0,
6.98041354,
10.65952332
],
[
1.75132376,
0,
10.65952332
],
[
1.75132376,
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0
]
] | agm005508298 | [
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
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0,
0
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[
0,
4.911208,
0
],
[
0,
0,
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]
] | -27.077893 | [
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0,
0,
0,
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0
] | [
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[
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[
0.00105841,
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]
] | 0 | 3.461691 | pbe | true | bfccb3fb8ae9427f108df0d4e73797da_43_Tl6Au4 |
[
"B",
"Cs"
] | 4 | AB | BCs | Cs2 B2 | 2 | [
1,
1,
1
] | 3 | [
[
6.11901187,
0,
0
],
[
-3.05950594,
5.29921973,
0
],
[
0,
0,
6.49352326
]
] | agm004468002 | [
[
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[
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[
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] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"Cs",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.07273997,
0,
0
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[
0,
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],
[
0,
0,
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]
] | -6.408199 | [
0.076,
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0.619,
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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
]
] | 4.010111 | 8.758464 | pbe | true | 294925ef5b160fc782d040a4f5c3f39d_194_Cs2B2 |
[
"B",
"Fe"
] | 6 | A2B | BFe2 | Fe4 B2 | 2 | [
1,
1,
1
] | 3 | [
[
4.14800964,
0.00556703,
0
],
[
-1.99255801,
3.63809394,
0
],
[
-1.07772582,
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]
] | agm003201682 | [
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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": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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0
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[
-0.18810911,
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],
[
0,
0,
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]
] | -49.067396 | [
1.911,
1.911,
1.911,
1.911,
-0.12,
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] | [
[
0,
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[
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[
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[
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 7.322273 | 4.334907 | pbe | true | 2c92fa1eb6e1724237a0e0f832277acf_140_Fe4B2 |
[
"B",
"Ir"
] | 12 | A2B | BIr2 | B4 Ir8 | 2 | [
1,
1,
1
] | 3 | [
[
5.50215946,
0.02471018,
-0.00001348
],
[
-1.47284323,
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],
[
-2.01467099,
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]
] | agm002137734 | [
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[
2.210178359342591,
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] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
0.9720307,
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],
[
-0.04477218,
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]
] | -98.718157 | [
0,
0,
0,
0,
-0.001,
0.001,
0.001,
-0.001,
0,
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0,
0
] | [
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[
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[
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[
-0.0109914,
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],
[
-0.01470216,
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0.00590064
]
] | -0.000472 | 12.448691 | pbe | true | d346ee5963e48870e46fd0a3cc21d776_43_B4Ir8 |
[
"B",
"Tc"
] | 20 | A4B | B4Tc | B4 Tc1 | 2 | [
1,
1,
1
] | 3 | [
[
5.293975,
0,
0
],
[
-2.646987,
4.584689,
0
],
[
0,
0,
6.493127
]
] | oqmd-1928154 | [
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[
0,
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[
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]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"B",
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"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2024-11-01 00:00:00 | [
0.8,
0.2
] | [
[
1.61918,
0,
0
],
[
0,
1.61931,
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],
[
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]
] | -140.933 | [
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] | 1.94706 | null | pbe | true | 684b86a3172e99ffdc2cccedbe6e2a2d_194_Tc4B16 |
[
"Ba",
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1,
1,
1
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[
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1
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] | -0.000061 | 13.444998 | pbe | true | 786ff294f366cced5b215de3e148ff78_87_Ba8Cu8 |
[
"Ba",
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1,
1,
1
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1e-8,
0
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[
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1,
1
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] | 0.000411 | 9.479663 | pbe | true | d7cdf8fc62e444035b34945e80c12cb3_191_Ba5Hg1 |
[
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1
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] | -0.78563 | 5.242964 | pbe | true | 823771ee8700e05fafcf26c2db29d257_18_Ba6Ge4 |
[
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1
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] | 0.091727 | 0 | pbe | true | eec97f11e76fc70a2582ee4246523d1a_1_Ba8S8 |
[
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1,
1,
1
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] | 0.000014 | 1.720245 | pbe | true | f135fa19f8e6dcdaed80fc30af878187_65_Ta1Be3 |
[
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1
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[
"Ba",
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1,
1
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[
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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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1
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[
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1
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] | 0 | 4.788927 | pbe | true | 753097d125654356d4a6290fa98ba18c_70_Bi16F16 |
[
"Bi",
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1,
1
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] | [] | 0 | 4.797138 | pbe | true | d8da8965d09a47cce8f941baff7af782_12_Mg8Bi4 |
[
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1,
1,
1
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[
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] | 0 | 16.101553 | pbe | true | f72da97ebe753b6a6766e9e4ba6c10ff_136_Bi8Pb22 |
[
"Bi",
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1,
1,
1
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] | -0.000003 | 3.624131 | pbe | true | a80907eaf4a8a5145c17c55324012027_216_Bi4Sb4 |
[
"Br",
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1,
1,
1
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[
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[
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"Br",
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0.75
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] | 0.000016 | 4.673034 | pbe | true | 05fb59616efd26b47eeee37f6afb3497_71_La3Br1 |
[
"Br",
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1,
1,
1
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
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"K",
"K",
"K",
"K",
"Br",
"Br",
"Br",
"Br",
"Br",
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] | 2023-11-16 06:57:59 | [
0.5,
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] | 0.359911 | 0 | pbe | true | c865fd375081e84dced131e5549587ff_100_K6Br6 |
[
"Br",
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] | 4 | A3B | Br3Mn | Mn1 Br3 | 2 | [
1,
1,
1
] | 3 | [
[
3.68041851,
0,
0
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[
0,
7.19931156,
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"Br",
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] | 3.996938 | 2.151569 | pbe | true | 22ff40bc291ea769a616c855986426c5_65_Mn1Br3 |
[
"Br",
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1,
1,
1
] | 3 | [
[
9.41011419,
0,
0
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[
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[
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] | 2023-11-16 06:57:59 | [
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[
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[
-0.00154357,
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[
0,
0,
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]
] | 0 | 0 | pbe | true | 4520fab4b839ad84657d0c309f18f931_157_Li4Br4 |
[
"Br",
"Te"
] | 8 | AB | BrTe | Te4 Br4 | 2 | [
1,
1,
1
] | 3 | [
[
6.86933945,
0.08807955,
0
],
[
-5.03444804,
8.32516762,
0
],
[
0,
0,
18.62918833
]
] | agm2000121657 | [
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"Te",
"Te",
"Te",
"Te",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0
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0.07627936,
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0
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[
0,
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] | -20.375308 | [
0,
0,
0,
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0,
0,
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0
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[
-0.00334688,
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] | 0 | -0.0001 | pbe | true | 52545a29e74a5a117ca5c04155ecaa9f_13_Te4Br4 |
[
"Br",
"Tl"
] | 24 | A2B | Br2Tl | Br16 Tl8 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
10.79106457,
0
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[
0,
0,
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] | mp-27398 | [
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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": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}] | [
"Br",
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"Br",
"Br",
"Br",
"Br",
"Br",
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"Br",
"Br",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2014-02-26 12:40:14 | [
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[
-0.01054921,
0,
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[
0.01054921,
0,
0
]
] | null | -0.684216 | pbe | true | 49d182fdc8ede9a8d39864559aee176a_52_Tl8Br16 |
[
"Br",
"Zr"
] | 5 | A4B | Br4Zr | Zr1 Br4 | 2 | [
1,
1,
1
] | 3 | [
[
5.58333876,
0,
0
],
[
-2.79166938,
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0
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[
0,
0,
20.73647344
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] | agm2000042225 | [
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Br",
"Br",
"Br",
"Br",
"Zr"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
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0
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[
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[
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1.317
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[
0,
0,
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[
0,
0,
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]
] | 2.26059 | 7.970207 | pbe | true | 2f0a7c4ae4e6b2980aa64ec81792540b_157_Zr1Br4 |
[
"C",
"Hg"
] | 4 | A3B | CHg3 | Hg3 C1 | 2 | [
1,
1,
1
] | 3 | [
[
5.58070216,
-0.01329486,
0.00404378
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[
1.88079478,
5.25423871,
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[
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] | agm003921981 | [
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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[
0.09369597,
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[
0.00663792,
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]
] | -4.93847 | [
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0,
0,
0
] | [
[
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[
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0.00134526,
0.00023615
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[
-0.00215516,
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0.00023615
]
] | 0.000001 | 1.769008 | pbe | true | 19888fcacb0275ecdd352d6f9dea908d_44_Hg3C1 |
[
"C",
"Mo"
] | 16 | AB | CMo | Mo8 C8 | 2 | [
1,
1,
1
] | 3 | [
[
7.01369507,
0,
0
],
[
0,
7.01369507,
0
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[
0,
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] | agm004449131 | [
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
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"Mo",
"Mo",
"Mo",
"Mo",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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5e-8,
0
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[
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[
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] | -156.889304 | [
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0,
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0,
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0,
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[
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[
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0
]
] | -0.000001 | 7.471561 | pbe | true | bb970697409f08315f68530aebfb8601_87_Mo8C8 |
[
"C",
"Sb"
] | 8 | A3B | CSb3 | Sb6 C2 | 2 | [
1,
1,
1
] | 3 | [
[
4.17716399,
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0
],
[
4.17716399,
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0
],
[
0,
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]
] | agm005493181 | [
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
3.1791553,
0,
0
],
[
0,
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0
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[
0,
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]
] | -35.297353 | [
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0
] | [
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[
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[
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0
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[
0,
0,
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[
0,
0,
0
]
] | -0.000003 | 2.688218 | pbe | true | d2d9718c2fc9f4bfaa52b2b8ac78d867_194_Sb6C2 |
[
"C",
"Tc"
] | 6 | A2B | CTc2 | Tc4 C2 | 2 | [
1,
1,
1
] | 3 | [
[
-2.60400881,
2.60400881,
2.49761721
],
[
2.60400881,
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[
2.60400881,
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] | agm005446666 | [
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] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Tc",
"Tc",
"Tc",
"Tc",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
0,
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] | -57.009695 | [
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] | 0.000033 | 5.458926 | pbe | true | bf260398868518e5cd51eadfb6a75ddc_140_Tc4C2 |
[
"Ca",
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1,
1,
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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] | 0.000109 | 34.78999 | pbe | true | 0c9c481befb772648e10dbc713edd444_70_Ca16Ta16 |
[
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1,
1
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] | 11.434859 | 14.330828 | pbe | true | d2867cb165504b8ee64a199ea10e286f_194_Cd4Co8 |
[
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1,
1
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0
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] | -0 | 2.772373 | pbe | true | 28513455696093fe60e05b0832692193_139_Cd8Ga1 |
[
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1,
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1
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] | null | null | pbe | true | 1dfef77252dc6ee8075a5b63f4199cde_189_Mg5Cd1 |
[
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1,
1
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pa",
"Pa",
"Pa",
"Pa",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
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[
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[
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] | 0.937063 | 16.10948 | pbe | true | 3e6fbac66c674c2dac6adcd779157bf7_221_Pa4Cd1 |
[
"Cd",
"Sc"
] | 3 | A2B | Cd2Sc | Sc1 Cd2 | 2 | [
1,
1,
1
] | 3 | [
[
3.28979363,
0,
0
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[
0,
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"Sc",
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"Cd"
] | 2023-11-16 06:57:59 | [
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] | 0.2571 | 2.523121 | pbe | true | d0fc8fe1924e288a44df3417a1689fed_139_Sc1Cd2 |
[
"Cd",
"Zr"
] | 12 | A7B5 | Cd5Zr7 | Zr7 Cd5 | 2 | [
1,
1,
1
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[
4.35562012,
1e-8,
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[
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] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}] | [
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"Zr",
"Zr",
"Zr",
"Zr",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.4166666666666667,
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[
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[
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] | 0.000006 | 12.165809 | pbe | true | 40b38be7d7869de8ed7bbea3804e4d21_8_Zr7Cd5 |
[
"Ce",
"I"
] | 8 | A3B | CeI3 | Ce2 I6 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
9.27204909,
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[
0,
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"Ce",
"Ce",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
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[
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] | -31.943358 | [
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[
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]
] | 2.000123 | 12.081787 | pbe | true | f5013889746436d94f99f6fa18ee9d4e_11_Ce2I6 |
[
"Ce",
"In"
] | 5 | A4B | Ce4In | Ce4 In1 | 2 | [
1,
1,
1
] | 3 | [
[
5.89738162,
0,
0
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[
0,
5.89738162,
0
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[
0,
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}] | [
"Ce",
"Ce",
"Ce",
"Ce",
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] | 2023-11-16 06:57:59 | [
0.8,
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[
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[
0,
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] | 6.180641 | 26.27656 | pbe | true | 05f572bc1eea0e54b5f56152ac8a5565_221_Ce4In1 |
[
"Ce",
"Pb"
] | 14 | A4B3 | Ce4Pb3 | Ce8 Pb6 | 2 | [
1,
1,
1
] | 3 | [
[
7.86360591,
-1e-8,
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[
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[
1e-8,
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] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
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"Ce",
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"Ce",
"Ce",
"Ce",
"Ce",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
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[
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[
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[
-2.6e-7,
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] | -74.879551 | [
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0.857,
0.857,
0.857,
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[
0,
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[
0,
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0
]
] | 8.139054 | 52.680923 | pbe | true | b484e98d873cd59abc5c9df648e6274a_220_Ce8Pb6 |
[
"Ce",
"Tc"
] | 8 | A3B | Ce3Tc | Ce6 Tc2 | 2 | [
1,
1,
1
] | 3 | [
[
3.77607319,
0,
0
],
[
0,
7.98125725,
0.01113345
],
[
0,
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] | agm002244316 | [
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] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Tc",
"Tc",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce",
"Ce"
] | 2023-11-16 06:57:59 | [
0.75,
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[
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[
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[
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] | -56.803398 | [
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[
0,
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[
0,
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]
] | 0.000061 | 18.168472 | pbe | true | 79e441ecebe36b89937f5360e42646ad_11_Ce6Tc2 |
[
"Ce",
"Tl"
] | 5 | A4B | Ce4Tl | Ce4 Tl1 | 2 | [
1,
1,
1
] | 3 | [
[
5.93422846,
0,
0
],
[
0,
5.93422846,
0
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[
0,
0,
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] | agm006185895 | [
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[
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[
0,
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[
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0
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}] | [
"Tl",
"Ce",
"Ce",
"Ce",
"Ce"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
2.4798658,
0,
0
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[
0,
2.4798658,
0
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[
0,
0,
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] | -22.679862 | [
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1.336,
1.045,
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1.045
] | [
[
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[
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[
0,
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[
0,
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[
0,
0,
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]
] | 6.284249 | 27.388231 | pbe | true | 98c2ad5fd71dd45f0c35042823d9329a_221_Ce4Tl1 |
[
"Ce",
"Y"
] | 4 | A3B | CeY3 | Ce1 Y3 | 2 | [
1,
1,
1
] | 3 | [
[
3.6067621,
0,
0
],
[
0,
5.73268644,
0
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[
0,
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]
] | agm001827923 | [
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[
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[
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] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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[
0,
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[
0,
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]
] | -25.019712 | [
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[
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[
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[
0,
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]
] | 1.18946 | 10.026551 | pbe | true | 4522494755164455ca7abd3d4c61723f_25_Ce1Y3 |
[
"Cl",
"Cu"
] | 8 | AB | ClCu | Cu4 Cl4 | 2 | [
1,
1,
1
] | 3 | [
[
4.20325046,
0.22555912,
0
],
[
0.95350618,
12.77438073,
0
],
[
0,
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] | agm2000016007 | [
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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[
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] | 0 | -0.047984 | pbe | true | 0ec413b6db11bd5b215ae08b78f11a1a_10_Cu4Cl4 |
[
"Cl",
"P"
] | 4 | AB | ClP | P2 Cl2 | 2 | [
1,
1,
1
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[
3.10850976,
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0
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[
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"Cl",
"Cl",
"P",
"P"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -0.000051 | 2.873072 | pbe | true | 887d35968c5a9108693be8359d18edfa_194_P2Cl2 |
[
"Cl",
"H"
] | 10 | A3B2 | Cl3H2 | H4 Cl6 | 2 | [
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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"H",
"H",
"H",
"H",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | 0.737153 | 8.193555 | pbe | true | 1d99811ba2f129f66c27840abcdf608d_12_H4Cl6 |
[
"Cl",
"In"
] | 8 | AB | ClIn | In4 Cl4 | 2 | [
1,
1,
1
] | 3 | [
[
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5.2e-7,
0
],
[
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0
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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": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"In",
"In",
"In",
"In",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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] | 0 | 0 | pbe | true | ee4103c8ef755a1d25e6f8077950873c_100_In4Cl4 |
[
"Cl",
"P"
] | 8 | A7B | Cl7P | P1 Cl7 | 2 | [
1,
1,
1
] | 3 | [
[
0,
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[
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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[
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] | -11.270786 | [
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[
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[
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] | 1.868436 | 12.242401 | pbe | true | d7dcbd6162b79773c67de90f4040ae3d_225_P1Cl7 |
[
"Cl",
"Pa"
] | 4 | AB | ClPa | Pa2 Cl2 | 2 | [
1,
1,
1
] | 3 | [
[
3.46721593,
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0
],
[
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0
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}] | [
"Pa",
"Pa",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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] | -26.821637 | [
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[
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[
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[
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]
] | 0 | 3.913747 | pbe | true | d741ba3224e262d5d6a65b3ac13e1887_67_Pa2Cl2 |
[
"Cl",
"Re"
] | 16 | AB | ClRe | Re8 Cl8 | 2 | [
1,
1,
1
] | 3 | [
[
8.5176582,
0,
0
],
[
0,
8.5176582,
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[
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] | agm004447455 | [
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[
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Re",
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"Re",
"Re",
"Re",
"Re",
"Re",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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[
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[
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] | -100.400683 | [
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[
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[
-0.00286514,
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]
] | 8.061391 | 26.747335 | pbe | true | 3e608a4a9e3f1980c1cedcf8624d2f63_217_Re8Cl8 |
[
"Cl",
"Si"
] | 3 | A2B | ClSi2 | Si2 Cl1 | 2 | [
1,
1,
1
] | 3 | [
[
4.45474821,
0,
0
],
[
2.22737411,
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0
],
[
2.22737411,
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] | agm003904516 | [
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[
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] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Cl",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
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[
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[
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[
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] | -9.102008 | [
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] | [
[
0,
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[
0,
0,
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[
0,
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]
] | 0.000001 | 1.234318 | pbe | true | 1d1e47fc2794f423e0a89558b9adf829_225_Si2Cl1 |
[
"Cl",
"Th"
] | 6 | A2B | ClTh2 | Cl1 Th2 | 2 | [
1,
1,
1
] | 3 | [
[
4.284976,
2.473932,
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],
[
-4.284976,
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],
[
0,
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]
] | oqmd-4456663 | [
[
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[
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[
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]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Cl",
"Cl",
"Th",
"Th",
"Th",
"Th"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
] | [
[
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0,
0
],
[
0,
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0
],
[
0,
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]
] | -24.7816 | [
0.005,
0.005,
0.501,
0.582,
0.471,
0.486
] | [
[
0,
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[
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[
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 5.02219 | null | pbe | true | 6e83e5a82bee3393cc66778d8196bc7b_227_Th4Cl2 |
[
"Cl",
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1,
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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1
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[
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[
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1
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[
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