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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1
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[
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[
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0.0025... | -0.000024 | 11.70133 | pbe | true | 81afcf00b382aa093be0fa082dd85bc3_227_Th8Os2 |
[
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-0.00... | 0.0001 | 10.60859 | pbe | true | 476322d11783ae798dbcdad9f1891669_62_Tc8Os4 |
[
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[
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[
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] | -0 | 2.521202 | pbe | true | 6cf09f302879984c54eed21c0c92446b_12_P2W4 |
[
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1
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... | -0.000001 | 5.738559 | pbe | true | 00352b50ceefa92be3189a24ed4041bb_59_Zr6P6 |
[
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... | 0.00394 | null | pbe | true | 3047debc44494dd45de3e3ca418e6008_59_Zr8Pa8 |
[
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... | -0.000001 | 15.596396 | pbe | true | 610b69857d4dd7ef80265d486177aed8_11_Pa6Ti2 |
[
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[
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0.01250... | 0.00057 | 8.44192 | pbe | true | ac417210d35f0b86174edf8ac8158e5c_70_Zr6Re4 |
[
"Rh",
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] | 4 | A3B | RhTi3 | Ti3 Rh1 | 2 | [
1,
1,
1
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[
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[
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] | 0.000804 | 4.655156 | pbe | true | e0bfd1a0183913bf8fe0ef2d88610b47_25_Ti3Rh1 |
[
"Ru",
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1,
1,
1
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[
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[
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2.177664... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Ru",
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] | 0.000001 | 6.234508 | pbe | true | 4192194d1a401faa1819c757ab497519_63_Tc4Ru2 |
[
"Ru",
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1,
1
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[
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[
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0.0001... | -0.000045 | 12.677856 | pbe | true | 3641dccfc64f1424da20d752b937cfa1_227_Th8Ru2 |
[
"Ru",
"Y"
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1,
1,
1
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[
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0
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[
0,
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"Ru",
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] | -0.000011 | 4.052329 | pbe | true | b9fe904936158d5e57a196fd9c68a070_221_Y3Ru1 |
[
"Ru",
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1,
1,
1
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[
0,
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[
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... | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
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] | 1.516394 | 10.283416 | pbe | true | 66ef6e1c87a977dfa81a8c3ac80833a2_216_Y5Ru1 |
[
"Ru",
"Zr"
] | 9 | A5B4 | Ru4Zr5 | Zr5 Ru4 | 2 | [
1,
1,
1
] | 3 | [
[
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[
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"Zr",
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[
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0.013... | 0.000001 | 9.210379 | pbe | true | 8ec59ba22a7a4d517c5e45c9fd687e0f_139_Zr5Ru4 |
[
"S",
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1,
1
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[
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[
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[
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1.242548287... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
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] | -38.38951 | [
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[
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[
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] | 2.000561 | 5.016004 | pbe | true | 8b9e7c8ca664c3a2169c7f9eef1d5405_122_V2S4 |
[
"S",
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] | 7 | A4B3 | S4Zr3 | Zr3 S4 | 2 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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[
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1.59... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Zr",
"Zr",
"Zr",
"S",
"S",
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] | -53.115458 | [
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[
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] | -0.000014 | 3.777637 | pbe | true | 2d8d37cedadf283afc2ac4e72b8acec3_65_Zr3S4 |
[
"Sb",
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] | 8 | AB | SbSe | Sb4 Se4 | 2 | [
1,
1,
1
] | 3 | [
[
2.42103348,
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0
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[
2.42103348,
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... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
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[
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] | -28.266779 | [
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[
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[
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] | 0 | 4.00058 | pbe | true | 5a964ed9d89b62c2626458da62e7dbd9_194_Sb4Se4 |
[
"Sc",
"Tc"
] | 6 | A5B | Sc5Tc | Sc5 Tc1 | 2 | [
1,
1,
1
] | 3 | [
[
2.32085576,
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0
],
[
2.32085576,
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[
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] | agm005445556 | [
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] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
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] | -42.077498 | [
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[
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1,
1
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[
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[
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[
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0.001... | 0.000017 | 9.555617 | pbe | true | 8ca37b4d8a30ccfd5e4be15e7840e757_166_Zr6Se7 |
[
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0.00025... | 0 | -0.014961 | pbe | true | 2ee4876e17b0ac880f2a03d79317c14b_1_Sn3Te3 |
[
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... | -0 | 8.200416 | pbe | true | 243255ce7c7a12b89cab614beff39c3d_87_Y5Sn4 |
[
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1
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] | 2.069033 | 4.791598 | pbe | true | 907da4f5404aaa3fe5e3808c55d6db20_157_Ta1Tl5 |
[
"Ta",
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1,
1,
1
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0,
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[
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] | -0.000002 | 2.621747 | pbe | true | cc1fefcc139a3bd7172ed8db341636db_221_Y1Ta4 |
[
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1,
1,
1
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[
0,
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"Zn",
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"Te",
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] | 0.000109 | 5.971829 | pbe | true | 6ffa2dd570ac623ba3f5fd94a51f6367_215_Zn3Te4 |
[
"Te",
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1,
1,
1
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[
5.23479201,
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0
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[
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] | -14.467833 | [
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[
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[
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] | 0.000202 | 2.713388 | pbe | true | 46886c7d387d419a87f1e25ad58f9fb9_191_Zr1Te2 |
[
"Th",
"Tl"
] | 4 | A3B | Th3Tl | Th3 Tl1 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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] | -27.842155 | [
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] | [
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[
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[
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[
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[
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[
0,
0,
0
]
] | -0 | 6.108337 | pbe | true | 32e52d6e2c01fb71d9a64d61c91810cf_129_Ac2Y2Ag2 |
[
"Ac",
"Al",
"Pu"
] | 9 | A6B2C | Ac2Al6Pu | Ac2 Pu1 Al6 | 3 | [
1,
1,
1
] | 3 | [
[
3.85543491,
-0.00045814,
0.00053847
],
[
0.00050213,
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4.07744045
],
[
-0.00091265,
0.01497269,
8.17820687
]
] | agm005794814 | [
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3.8552856576955117,
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[
1.9285103457310435,
7.093863835403819,
... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Pu", "attached"... | [
"Ac",
"Ac",
"Pu",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.6666666666666666,
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] | [
[
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[
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] | -47.373729 | [
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5.31,
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] | [
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0.00003208
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[
-0.00130078,
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],
... | 5.624897 | 12.177416 | pbe | true | 5ae9e1445224f16ee80b0f72f9c0e44d_191_Ac2Pu1Al6 |
[
"Ac",
"Au",
"Tc"
] | 20 | A6B3C | Ac6Au3Tc | Ac12 Tc2 Au6 | 3 | [
1,
1,
1
] | 3 | [
[
7.5461683,
0,
-0.81257526
],
[
0,
8.30714707,
0
],
[
0.32195758,
0,
11.25638906
]
] | agm006031050 | [
[
2.641212180853361,
6.864001901271327,
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[
2.7958481332486533,
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[
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[
... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Au", "attached"... | [
"Ac",
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"Ac",
"Ac",
"Ac",
"Ac",
"Tc",
"Tc",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6,
0.3,
0.1
] | [
[
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[
0,
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[
0.05965252,
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[
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[
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-0.00101... | -0.000002 | 17.861864 | pbe | true | 2b46c0ca02a5b59eb60f3cff6113328f_14_Ac12Tc2Au6 |
[
"Ac",
"B",
"Ir"
] | 26 | A10B2C | Ac2B10Ir | Ac4 B20 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
4.31578443,
0,
0
],
[
0,
5.87053315,
0
],
[
0,
0,
11.70465474
]
] | agm005730470 | [
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2.157892215,
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[
2.157892215,
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[
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0.7073785802983... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached":... | [
"Ac",
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"B",
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"B",
"B",
"B",
"B",
"B",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.15384615384615385,
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] | [
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[
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[
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] | -181.987725 | [
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[
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[
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0.... | 0.000001 | 3.89903 | pbe | true | 3205e4398a29776f09ef276fc1f0ef18_55_Ac4B20Ir2 |
[
"Ac",
"B",
"O"
] | 7 | A4B2C | AcB2O4 | Ac1 B2 O4 | 3 | [
1,
1,
1
] | 3 | [
[
5.97561094,
0,
0
],
[
0,
3.61172262,
0
],
[
0,
0,
3.61172262
]
] | agm006001902 | [
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[
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0
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[
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[
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[
3.815984452373499,
0.9046921... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "B", "attached": n... | [
"Ac",
"B",
"B",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
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] | [
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[
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[
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] | -52.936012 | [
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[
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[
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[
-0.00027762,
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0.00015052
]
] | 0.001525 | 1.239586 | pbe | true | 25b002fa2e8584104e35d377c6d7e242_111_Ac1B2O4 |
[
"Ac",
"Ba",
"Cd"
] | 12 | A9B2C | AcBa2Cd9 | Ba2 Ac1 Cd9 | 3 | [
1,
1,
1
] | 3 | [
[
6.00888732,
9.9e-7,
1.78833713
],
[
2.73832657,
5.34867167,
1.78833713
],
[
0.08964119,
0.05481273,
10.68803578
]
] | agm005938811 | [
[
7.537182965448373,
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[
1.2996721145516268,
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[
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[
3.021992170246886,
1.847862006115546,
11... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Cd", "attached"... | [
"Ba",
"Ba",
"Ac",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.16666666666666666,
0.75
] | [
[
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[
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[
0.08125914,
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] | -19.23363 | [
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] | [
[
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[
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[
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[
0,
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0
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[
0.00253751,
0.00155162... | -0.000003 | 8.902049 | pbe | true | 7de3c1d82d753803e3a3f91f6125368a_166_Ba2Ac1Cd9 |
[
"Ac",
"Cd",
"Pt"
] | 14 | A4B2C | Ac4CdPt2 | Ac8 Cd2 Pt4 | 3 | [
1,
1,
1
] | 3 | [
[
8.64032011,
-1.1948968,
-0.17672376
],
[
-1.81436206,
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0.17602718
],
[
-3.28361029,
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]
] | agm003457893 | [
[
6.442731788252248,
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[
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[
4.260604966498126,
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... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pt", "attached"... | [
"Ac",
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"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Cd",
"Cd",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
] | [
[
1.6158597,
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[
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] | -68.400286 | [
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] | [
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[
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[
0.0011059,
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[
0.00325128,
0.00031205,
... | 0.000016 | 15.310161 | pbe | true | f4d5f9d5c73f7415b580988ee1c50683_74_Ac8Cd2Pt4 |
[
"Ac",
"Co",
"Mg"
] | 13 | A8B3C2 | Ac8Co3Mg2 | Ac8 Mg2 Co3 | 3 | [
1,
1,
1
] | 3 | [
[
6.62039565,
-0.14376069,
-2.51247695
],
[
-1.12443872,
7.21557471,
-3.37577078
],
[
0.01788938,
0.23645388,
10.08610258
]
] | agm005617637 | [
[
-0.23241793150884396,
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[
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[
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],
[
6.038474182898048,
0.5794413149149515,
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]... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Mg", "attached"... | [
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Mg",
"Mg",
"Co",
"Co",
"Co"
] | 2023-11-16 06:57:59 | [
0.6153846153846154,
0.23076923076923078,
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] | [
[
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[
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[
0.00085307,
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] | -56.590129 | [
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] | [
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[
-0.00227821,
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[
-0.00187739,
-0.0018... | -0 | 11.850052 | pbe | true | fb1031fdb6da93b5506c84d93216ff0d_12_Ac8Mg2Co3 |
[
"Ac",
"Eu",
"Rh"
] | 3 | ABC | AcEuRh | Ac1 Eu1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
5.1091256,
0,
0
],
[
2.5545628,
4.42463256,
0
],
[
2.5545628,
1.47487752,
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]
] | agm001240869 | [
[
5.1091256,
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[
0,
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0
],
[
2.5545628,
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]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Eu", "attached"... | [
"Eu",
"Ac",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0.3333333333333333
] | [
[
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0
],
[
0,
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],
[
0,
0,
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]
] | -22.96075 | [
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] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 7.085374 | 12.561384 | pbe | true | e53fb6e9437a672c90cd17619333cfa8_216_Ac1Eu1Rh1 |
[
"Ac",
"Ga",
"Sn"
] | 14 | A3B3C | AcGa3Sn3 | Ac2 Ga6 Sn6 | 3 | [
1,
1,
1
] | 3 | [
[
7.53211923,
0,
0
],
[
0,
7.53211923,
0
],
[
0,
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] | agm005403167 | [
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[
0,
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[
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[
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0
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[
3.766059615,
0,
... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ga", "attached"... | [
"Ac",
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"Sn",
"Sn",
"Sn",
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"Sn",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
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] | [
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[
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[
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] | -49.883902 | [
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[
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[
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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
],... | 0.000046 | 9.347948 | pbe | true | 9977a92666ae70dfbd388ff975ec43c7_223_Ac2Ga6Sn6 |
[
"Ac",
"H",
"Ru"
] | 12 | A4BC | AcH4Ru | Ac2 H8 Ru2 | 3 | [
1,
1,
1
] | 3 | [
[
4.80159475,
0,
0
],
[
-2.40079737,
4.93897032,
-0.25737771
],
[
0,
-2.18773007,
5.64201658
]
] | agm003742963 | [
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4.3920378025,
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3.60443176117013,
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[
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[
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[
2.405176551956... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "H", "attached":... | [
"Ac",
"Ac",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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0.16666666666666666
] | [
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[
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11.423243,
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[
0,
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] | -57.530896 | [
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[
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[
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[
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0.00077061,
0.00195705
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[
-0.0020... | 0.000009 | 1.89063 | pbe | true | 445a77ae0a101210457e0f6d74ec5646_15_Ac2H8Ru2 |
[
"Ac",
"Hg",
"I"
] | 12 | A6B5C | Ac6Hg5I | Ac6 Hg5 I1 | 3 | [
1,
1,
1
] | 3 | [
[
5.52267152,
0.02485986,
-1.60444813
],
[
-1.13182673,
7.10337969,
-3.78293671
],
[
-0.08755662,
0.63576724,
9.96476906
]
] | agm006134209 | [
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[
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[
2.3848400007240613,
2.4504638022093976,
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "I", "attached":... | [
"I",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
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0.08333333333333333
] | [
[
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[
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[
0.00162418,
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] | -33.721962 | [
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[
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0.00137805
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[
-0.0007644,
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],
[
... | -0.000992 | 15.386437 | pbe | true | e2085e7a27260f7850cea8efe3925d9d_12_Ac6Hg5I1 |
[
"Ac",
"Hg",
"Li"
] | 19 | A12B6C | AcHg12Li6 | Li6 Ac1 Hg12 | 3 | [
1,
1,
1
] | 3 | [
[
7.96337428,
-0.11343434,
-0.15974629
],
[
-2.08390022,
7.68671302,
-0.15974629
],
[
-2.08390022,
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7.20457474
]
] | agm003686051 | [
[
4.443766292198531,
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[
0.15357736793441767,
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1.824497514524145
],
[
3.6419964720655824,
4.691211143012885,
1.9160175772991772
],
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Li", "attached"... | [
"Li",
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"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.05263157894736842,
0.631578947368421,
0.3157894736842105
] | [
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],
[
0.01182494,
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] | -23.729072 | [
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[
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[
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0.005284... | -0.000002 | 4.780524 | pbe | true | 84be10cd4bdf8540b0c07a4460c16886_166_Li6Ac1Hg12 |
[
"Ac",
"Hg",
"Na"
] | 4 | A2BC | Ac2HgNa | Na1 Ac2 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
5.83039366,
0,
0
],
[
2.91519683,
5.04926903,
0
],
[
2.91519683,
1.68308968,
4.76049649
]
] | agm001094609 | [
[
0,
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0
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[
2.91519683,
1.6830896775,
1.1901241225
],
[
8.745590490000001,
5.0492690325,
3.5703723675
],
[
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2.380248245
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Na", "attached"... | [
"Na",
"Ac",
"Ac",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0
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[
0,
1.6140318,
0
],
[
0,
0,
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]
] | -10.244354 | [
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0.001,
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0
] | [
[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.005936 | 5.979779 | pbe | true | ab8abf68efd893e92f8a3aaf076fca38_225_Na1Ac2Hg1 |
[
"Ac",
"In",
"Li"
] | 6 | ABC | AcInLi | Li2 Ac2 In2 | 3 | [
1,
1,
1
] | 3 | [
[
4.55983975,
0,
0
],
[
2.27991988,
3.94893706,
0
],
[
2.27991988,
1.31631235,
10.43451923
]
] | agm001046286 | [
[
4.559837474617998,
2.6326233891497717,
3.770644476976836
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[
4.559842035382002,
2.6326260208502283,
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[
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1.6342578451939458
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[
6.839761935530341,
3.9489383866642114,
8.800261384806054
],
[
... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Li", "attached"... | [
"In",
"In",
"Ac",
"Ac",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
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] | [
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[
0,
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0
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[
0,
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]
] | -18.552638 | [
0,
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] | [
[
0,
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[
0,
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[
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
0.005844
]
] | 0.00153 | 6.731216 | pbe | true | 079395b28d1516c3f832b33152947111_166_Li2Ac2In2 |
[
"Ac",
"Ir",
"Na"
] | 4 | A2BC | Ac2IrNa | Na1 Ac2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
5.47103257,
0.00011616,
0.00008214
],
[
2.73561688,
4.73822743,
0
],
[
2.73561688,
1.57940914,
4.46724366
]
] | agm002165940 | [
[
8.206707078548845,
4.73831031491698,
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[
5.471165169951048,
3.158857855344735,
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[
2.7355664730813607,
1.5794382456728808,
1.1168314946699724
]
] | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ir", "attached"... | [
"Na",
"Ac",
"Ac",
"Ir"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
2.6775544,
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[
0.1421085,
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],
[
0.10048589,
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]
] | -18.776222 | [
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0.001
] | [
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[
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[
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0.00037975
],
[
0.00052678,
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-0.00021506
]
] | -0.000076 | 3.132965 | pbe | true | 3459d08e4b6b86bd5c546d0a58230c4f_225_Na1Ac2Ir1 |
[
"Ac",
"Ir",
"Os"
] | 11 | A8B2C | Ac8IrOs2 | Ac8 Ir1 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
7.15332333,
0.08088072,
0.12310676
],
[
-0.08511793,
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2.75209412
],
[
-0.09683867,
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8.02258142
]
] | agm005852985 | [
[
5.85846773928468,
6.855304132455404,
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],
[
1.118514118647331,
4.701933556151069,
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[
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7.202225813183937,
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],
[
2.392168266542583,
1.0084843768160625,
1.341941229187017
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[
5.... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ir", "attached"... | [
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"Ir",
"Os",
"Os"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.09090909090909091,
0.18181818181818182
] | [
[
1.4745243,
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[
0.01546739,
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],
[
0.02054707,
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]
] | -65.731995 | [
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] | [
[
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[
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[
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[
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[
-0.0024409,
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],
[
0.00245174,
0.00596... | 0 | 9.731334 | pbe | true | dfd1603183680e356749db9b31398487_12_Ac8Ir1Os2 |
[
"Ac",
"La",
"Na"
] | 10 | A5B4C | Ac5La4Na | Na1 Ac5 La4 | 3 | [
1,
1,
1
] | 3 | [
[
3.87575084,
0,
0
],
[
0,
3.87575084,
0
],
[
0,
0,
27.45010935
]
] | agm006120100 | [
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[
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[
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],
[
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24... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "La", "attached"... | [
"Na",
"Ac",
"Ac",
"Ac",
"Ac",
"Ac",
"La",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.5,
0.4,
0.1
] | [
[
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[
0,
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[
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] | -41.15361 | [
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] | [
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[
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[
0,
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[
0,
0,
0.00318... | -0.000015 | 15.801884 | pbe | true | a682f8373779b7c3d713fdb323d84516_123_Na1Ac5La4 |
[
"Ac",
"Li",
"Ni"
] | 7 | A3B2C2 | Ac2Li3Ni2 | Li3 Ac2 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
3.99025572,
0,
0
],
[
0,
3.97834406,
-0.78293185
],
[
0,
0.11989187,
11.10832736
]
] | agm005559694 | [
[
1.99512786,
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1.0280102359054812
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[
1.99512786,
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[
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[
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6.671485787227369
],
[
0,
0.7190845340617993,
3.6539097227726316
],
[
1.99512786,
2.... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached"... | [
"Li",
"Li",
"Li",
"Ac",
"Ac",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
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[
0,
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],
[
0,
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]
] | -26.324612 | [
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] | [
[
0,
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[
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[
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[
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[
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],
[
0,
-0.00012812,
-0.00065102
],
[
0,
0.00012812,
0.00065102
]
] | 0 | 4.324583 | pbe | true | b091018d93610498dbcd36404bd348e0_65_Li3Ac2Ni2 |
[
"Ac",
"Li",
"Sb"
] | 8 | A2BC | AcLiSb2 | Li2 Ac2 Sb4 | 3 | [
1,
1,
1
] | 3 | [
[
4.46253537,
0,
0
],
[
0,
4.46253537,
0
],
[
0,
0,
11.58552971
]
] | agm003631764 | [
[
2.231267685,
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0
],
[
0,
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[
0,
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3.03927557041601
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[
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[
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[
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[
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... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sb", "attached"... | [
"Li",
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] | 2023-11-16 06:57:59 | [
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] | 0.000001 | 2.642432 | pbe | true | e1586fb13111207b79e8874cf236c4de_129_Li2Ac2Sb4 |
[
"Ac",
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] | 18 | A5B3C | Ac3Nd5Pr | Ac6 Pr2 Nd10 | 3 | [
1,
1,
1
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[
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[
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0.00150873... | 0.000814 | 29.442148 | pbe | true | af66ed7ecfcc9ae352d39d3645033e4f_12_Ac6Pr2Nd10 |
[
"Ac",
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] | 16 | A2BC | AcNiPr2 | Ac4 Pr8 Ni4 | 3 | [
1,
1,
1
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[
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0,
0
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[
0,
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] | agm005691719 | [
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... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ni", "attached"... | [
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[
0.000333... | -0.000001 | 20.38024 | pbe | true | 237d782b572ce121cda6d815e118f80d_62_Ac4Pr8Ni4 |
[
"Ac",
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] | 18 | A6B2C | AcO6Se2 | Ac2 Se4 O12 | 3 | [
1,
1,
1
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] | agm003495875 | [
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[
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] | 2023-11-16 06:57:59 | [
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[
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-0.001172... | -0.000266 | 6.6742 | pbe | true | 00d90192e4c65577ae1eec6ab8b22f11_15_Ac2Se4O12 |
[
"Ac",
"O",
"Si"
] | 13 | A8B3C2 | Ac3O8Si2 | Ac3 Si2 O8 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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2.79052708,
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[
2.79052708,
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5... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Si", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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] | -102.741285 | [
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... | 0.933385 | 3.597757 | pbe | true | 1de6f5b8444b900f50de6c32389c6556_166_Ac3Si2O8 |
[
"Ac",
"Pt",
"Tb"
] | 6 | A4BC | AcPt4Tb | Ac1 Tb1 Pt4 | 3 | [
1,
1,
1
] | 3 | [
[
5.55501824,
0,
0
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[
2.77750912,
4.81078692,
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2.77750912,
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] | agm001185670 | [
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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"]}, {"mass": null, "name": "Pt", "attached"... | [
"Ac",
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] | 2023-11-16 06:57:59 | [
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[
0.0025337,
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] | -0 | 1.685638 | pbe | true | 5f129ea4015185d0afbdab2a1059645f_216_Ac1Tb1Pt4 |
[
"Ac",
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] | 8 | A2BC | AcSe2Tb | Ac2 Tb2 Se4 | 3 | [
1,
1,
1
] | 3 | [
[
4.45953451,
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[
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[
0.00146681,
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] | agm003615969 | [
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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"]}, {"mass": null, "name": "Se", "attached"... | [
"Ac",
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] | 2023-11-16 06:57:59 | [
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[
0.00020543,
-0.0041480... | 0.000038 | 4.450606 | pbe | true | 3647abbe8ffb591da1abdd7a4762fe1c_31_Ac2Tb2Se4 |
[
"Ac",
"Sm",
"Te"
] | 24 | A3B2C | Ac2SmTe3 | Ac8 Sm4 Te12 | 3 | [
1,
1,
1
] | 3 | [
[
7.93719289,
0.09346352,
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[
-2.98385238,
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[
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] | agm005651741 | [
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[
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[
... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Sm", "attached"... | [
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0.5
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[
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[
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-0.00022967... | -0.000005 | 14.797276 | pbe | true | e03f387fc259e49678c7cf30c63ed40e_70_Ac8Sm4Te12 |
[
"Ac",
"Sn",
"Te"
] | 20 | A3BC | Ac3SnTe | Ac12 Sn4 Te4 | 3 | [
1,
1,
1
] | 3 | [
[
7.97192205,
0.50931631,
0.45445878
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[
1.62470626,
10.34487384,
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[
1.62470626,
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] | agm003716860 | [
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[
... | [{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Te", "attached"... | [
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"Sn",
"Sn",
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] | 2023-11-16 06:57:59 | [
0.6,
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0.2
] | [
[
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[
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] | -92.481816 | [
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[
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[
0.00122505,
-0.000... | 0.002238 | 18.0573 | pbe | true | a8609060022d4da78c92d51711baeb66_15_Ac12Sn4Te4 |
[
"Ac",
"Tl",
"Y"
] | 6 | A3B2C | AcTl3Y2 | Ac1 Y2 Tl3 | 3 | [
1,
1,
1
] | 3 | [
[
3.86559699,
0,
0
],
[
0,
3.86559699,
0
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[
0,
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11.97807445
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[
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1,
1
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[
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1
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] | 0.000456 | 2.250748 | pbe | true | 7dcff22625c54bc3a069d2b99b51ac40_123_Al1Ni1Ag2 |
[
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1.... | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Y", "attached":... | [
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[
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1
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[
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1,
1
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0,
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] | -0.000007 | 0.906849 | pbe | true | dbf3d70c0ecb699c2e26b6679249a832_123_Li1Ag1As2 |
[
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1,
1,
1
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0,
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[
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2.098... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ag", "attached"... | [
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... | 0.000006 | 4.164512 | pbe | true | d1b4815d61ce084fad551cde96a96a0b_139_Tb3Ag2Au6 |
[
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1,
1,
1
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[
3.5297687027... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ag", "attached": nu... | [
"Ag",
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0.00... | 0 | -0.011824 | pbe | true | 822ad8da037e638a272069b95f63631e_69_Ag3B1F6 |
[
"Ag",
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1,
1,
1
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[
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0,
0
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[
0,
3.19698793,
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
-0... | 0 | 3.897856 | pbe | true | a49abb8101f70d6499f5f2b6f6a577c3_62_Ag4B4Pb4 |
[
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1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.49128181,
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[
2.24564091,
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] | agm002794084 | [
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[
2.245640905,
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... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ag", "attached": ... | [
"Zn",
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[
0,
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[
0,
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] | 0 | 2.162914 | pbe | true | e6bd801e01e5224f5916e7d2c9abb259_122_Zn4Ag2B2 |
[
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] | 8 | A2BC | Ag2BRh | Ag4 B2 Rh2 | 3 | [
1,
1,
1
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[
3.56304326,
0,
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[
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1,
1
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[
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1,
1,
1
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0.0019543... | 5.984699 | 0.003445 | pbe | true | aa16d743e2802a73ff6d60223a523f3d_15_Tc2Ag2Br10 |
[
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1,
1
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1.08... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Al", "attached": ... | [
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[
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1,
1,
1
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] | -0 | 2.360294 | pbe | true | 8cf20ba5d287a1a3c62e29869a56ff48_221_Ca3Ag1F1 |
[
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1,
1,
1
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[
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[... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ag", "attached"... | [
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[
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0.00061... | 0 | 4.141287 | pbe | true | 838cbee3e6cd11469a9af3e02bb954d4_71_Ca2La1Ag4 |
[
"Ag",
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"Zn"
] | 14 | A3B3C | Ag3CeZn3 | Ce2 Zn6 Ag6 | 3 | [
1,
1,
1
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[
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0,
0
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[
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6.89416363,
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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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-... | 1.307759 | 13.536084 | pbe | true | fdaa61bdb5d565460001a142616cd225_176_Ce2Zn6Ag6 |
[
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1,
1,
1
] | 3 | [
[
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[
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[
1.054715388... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Ag", "attached"... | [
"Ag",
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"Sm",
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] | 2023-11-16 06:57:59 | [
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... | -0.000025 | 7.492902 | pbe | true | 82c65be2e68cf3c409bcafd72f89d7f1_10_Sm6Cu1Ag5 |
[
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1,
1,
1
] | 3 | [
[
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0,
0
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[
2.61423614,
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[
2.61423614,
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[
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] | 7.226306 | 13.158388 | pbe | true | 2de20b447e3b514f816e592d27e509b7_216_Na1Eu1Ag1 |
[
"Ag",
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] | 6 | A4BC | Ag4DyTl | Dy1 Tl1 Ag4 | 3 | [
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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