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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Hg",
"Pd",
"Tl"
] | 11 | A7B3C | Hg3Pd7Tl | Tl1 Hg3 Pd7 | 3 | [
1,
1,
1
] | 3 | [
[
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"Tl",
"Hg",
"Hg",
"Hg",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
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] | 0 | 4.682276 | pbe | true | 0c24669df703b4904d59ccde65c111b2_12_Tl1Hg3Pd7 |
[
"Hg",
"Pd",
"Tl"
] | 18 | A5B3C | HgPd3Tl5 | Tl10 Hg2 Pd6 | 3 | [
1,
1,
1
] | 3 | [
[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"Tl",
"Hg",
"Hg",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
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] | -56.514202 | [
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[
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]
] | 0 | 6.858143 | pbe | true | 0e85d5a9decdda907327b2246aff37ac_12_Tl10Hg2Pd6 |
[
"Hg",
"Pd",
"Tm"
] | 5 | A2B2C | Hg2PdTm2 | Tm2 Hg2 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
3.45214795,
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0
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[
0,
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[
0,
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] | agm005864111 | [
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Tm",
"Tm",
"Hg",
"Hg",
"Pd"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
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[
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[
0,
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[
0,
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] | -17.402715 | [
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[
0,
0.00007792,
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[
0,
0,
0
]
] | -0 | 2.818315 | pbe | true | e70fe8668f121947720cf4d8cc582ec2_65_Tm2Hg2Pd1 |
[
"Hg",
"Pd",
"V"
] | 6 | A4BC | HgPd4V | V1 Hg1 Pd4 | 3 | [
1,
1,
1
] | 3 | [
[
3.31677199,
0,
0
],
[
0,
3.31677308,
0
],
[
0,
0,
8.74098911
]
] | agm005910131 | [
[
0,
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[
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
"Hg",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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[
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] | -30.957201 | [
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[
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] | 0.953028 | 5.214902 | pbe | true | a8bb01490f65e6b56d6cba65a76172fa_123_V1Hg1Pd4 |
[
"Hg",
"Pd",
"Y"
] | 4 | A2BC | Hg2PdY | Y1 Hg2 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
4.73948337,
0,
0
],
[
0,
4.31736276,
0
],
[
0,
0,
4.31736276
]
] | agm001231319 | [
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[
0,
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Hg",
"Hg",
"Pd"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0
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[
0,
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0
],
[
0,
0,
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] | -13.888922 | [
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] | [
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0
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[
0,
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[
0,
0,
0
]
] | -0.000001 | 2.299516 | pbe | true | 4fd2214a1582e92c1cfdc1e7f1a2c30c_123_Y1Hg2Pd1 |
[
"Hg",
"Pm",
"Pu"
] | 7 | A4B2C | Hg4PmPu2 | Pm1 Pu2 Hg4 | 3 | [
1,
1,
1
] | 3 | [
[
4.79265635,
0,
-1.52775741
],
[
-0.48700361,
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[
0.12031986,
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]
] | agm005993896 | [
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Pm",
"Pu",
"Pu",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
] | [
[
6.201073,
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[
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[
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] | -35.609083 | [
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[
-0.00073445,
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]
] | 11.755027 | 15.932726 | pbe | true | bf20fb0f8fafa18cb7fd25e77354f5f9_139_Pm1Pu2Hg4 |
[
"Hg",
"Pm",
"Sc"
] | 6 | ABC | HgPmSc | Pm2 Sc2 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
5.8064504,
1.31652188,
-2.26957703
],
[
3.92214415,
4.32643663,
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],
[
-5.41755556,
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] | agm001050121 | [
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[
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[
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[
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[
1.2101514368534363,
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]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Pm",
"Pm",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0.3333333333333333
] | [
[
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[
-0.03289992,
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3.138783
]
] | -24.445566 | [
0.001,
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0,
0,
0
] | [
[
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[
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[
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],
[
-0.00085342,
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]
] | 0.004383 | 8.675192 | pbe | true | 3701e71b64aa888e35631ad2d636bd56_12_Pm2Sc2Hg2 |
[
"Hg",
"Pm",
"Tm"
] | 12 | A7B3C2 | Hg7Pm3Tm2 | Pm3 Tm2 Hg7 | 3 | [
1,
1,
1
] | 3 | [
[
5.55398117,
0,
0
],
[
0,
5.17343802,
0
],
[
0,
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]
] | agm003351408 | [
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[
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[
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] | 0.094775 | 19.596975 | pbe | true | aeb1e1a2e366a00122b1e5481a2def12_12_Tb8Pr2Hg4 |
[
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1,
1,
1
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0,
0
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[
0,
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] | 0 | 1.484212 | pbe | true | 52bda5d8de7ea61d1b3ad02694464dc2_47_Si2Hg1Pt1 |
[
"Hg",
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1,
1,
1
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] | 0.000001 | 2.971067 | pbe | true | 91b70e2714efe707375b5d649662f657_6_Tc1Hg2Pt1 |
[
"Hg",
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1,
1,
1
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0,
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] | -15.532131 | [
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[
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[
0,
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] | 0 | 1.752575 | pbe | true | 127f47dc2f8dabbb4573c6fc72da9710_139_Zn2Hg1Pt2 |
[
"Hg",
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"Sm"
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1,
1,
1
] | 3 | [
[
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0,
0
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[
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"Hg",
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] | 5.934296 | 14.723887 | pbe | true | 0359a89f5222763c55feac2d679816df_216_Sm1Pu1Hg4 |
[
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] | 4 | A2BC | HgPuZr2 | Pu1 Zr2 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.29446239,
0,
0
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[
0,
3.29446239,
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[
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] | agm001158825 | [
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Hg",
"Zr",
"Zr",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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0,
0
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[
0,
6.017659,
0
],
[
0,
0,
5.989468
]
] | -31.868093 | [
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5.151
] | [
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[
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[
0,
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[
0,
0,
0
]
] | 5.345068 | 4.016089 | pbe | true | 22948a4a3f23f4147924f7cc4b65cae3_123_Pu1Zr2Hg1 |
[
"Hg",
"Rb",
"Rh"
] | 7 | A4B2C | Hg4Rb2Rh | Rb2 Hg4 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
5.39891092,
0,
0
],
[
0,
5.39891092,
0
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[
2.69945546,
2.69945546,
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] | agm001082023 | [
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[
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"Rh",
"Hg",
"Hg",
"Hg",
"Hg",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
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[
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[
0,
0,
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[
0,
0,
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] | 0 | 2.051348 | pbe | true | 3e10adc60ada112059797af700cea624_139_Rb2Hg4Rh1 |
[
"Hg",
"Rb",
"Sn"
] | 12 | A4BC | Hg4RbSn | Rb2 Sn2 Hg8 | 3 | [
1,
1,
1
] | 3 | [
[
5.24733994,
0,
-1.38836633
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[
0,
7.05118888,
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[
0.16695832,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
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"Sn",
"Sn",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
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[
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[
0,
0,
0
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] | -0 | 5.515591 | pbe | true | 874e295e7dd43e9d350bc54b907b1046_63_Rb2Sn2Hg8 |
[
"Hg",
"Re",
"Y"
] | 4 | A2BC | HgReY2 | Y2 Re1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
3.62386771,
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[
0,
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"Hg",
"Re",
"Y",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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] | -0.000015 | 5.027721 | pbe | true | 0e6fffaea5e8eb6694d1b9074a04811e_123_Y2Re1Hg1 |
[
"Hg",
"Rh",
"Sb"
] | 6 | A4BC | Hg4RhSb | Hg4 Sb1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.06936075,
4.06936075
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[
4.06936075,
0,
4.06936075
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[
4.06936075,
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Hg",
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] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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[
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[
0,
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[
0,
0,
0
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] | -0.000002 | 1.213431 | pbe | true | ba6c78be0aa742636b0b8f4d43c702e2_216_Hg4Sb1Rh1 |
[
"Hg",
"Rh",
"Sr"
] | 4 | A2BC | HgRhSr2 | Sr2 Hg1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
3.73557731,
0,
0
],
[
0,
3.73557731,
0
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[
0,
0,
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] | agm003179600 | [
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0,
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
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] | 2023-11-16 06:57:59 | [
0.25,
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0.5
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[
0,
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[
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] | -12.267237 | [
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[
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[
0,
0,
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[
0,
0,
0
]
] | -0.000005 | 3.031766 | pbe | true | 70f0bd5afdd7bd757842658cc8029f3a_123_Sr2Hg1Rh1 |
[
"Hg",
"Ru",
"Tb"
] | 19 | A12B6C | HgRu6Tb12 | Tb12 Hg1 Ru6 | 3 | [
1,
1,
1
] | 3 | [
[
8.04763085,
0,
-2.84526655
],
[
-4.02381492,
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[
0,
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] | agm006128115 | [
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
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"Tb",
"Tb",
"Tb",
"Tb",
"Hg",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
0.05263157894736842,
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0.631578947368421
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[
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] | -116.886541 | [
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[
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]
] | -0.000012 | 18.833916 | pbe | true | 3438ed582709be22cbd80a48e6112739_204_Tb12Hg1Ru6 |
[
"Hg",
"S",
"Si"
] | 8 | A2BC | HgSSi2 | Si4 Hg2 S2 | 3 | [
1,
1,
1
] | 3 | [
[
5.7165255,
0,
0
],
[
0,
5.7165255,
0
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[
2.85826275,
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]
] | agm002890719 | [
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0
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[
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[
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"S",
"S",
"Si",
"Si",
"Si",
"Si",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.6687438,
0,
0
],
[
0,
1.6687438,
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[
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]
] | -27.682303 | [
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[
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[
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[
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[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.233834 | pbe | true | df08ccd89d920b307c76602a5f96da6c_122_Si4Hg2S2 |
[
"Hg",
"S",
"Ta"
] | 4 | A2BC | HgS2Ta | Ta1 Hg1 S2 | 3 | [
1,
1,
1
] | 3 | [
[
9.42633135,
0,
2.75766207
],
[
1.41155941,
1.68705948,
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],
[
-1.41155941,
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] | agm003138993 | [
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[
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[
0,
0,
0
],
[
4.713165675,
1.68705948,
1.378831035
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"S",
"S",
"Hg",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.8910273,
0,
-0.50061774
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[
0,
1.5030502,
0
],
[
-0.5006183,
0,
1.7578498
]
] | -23.461651 | [
0,
0,
0,
0
] | [
[
-0.00016578,
0,
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[
0.00016578,
0,
0.00550107
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.388881 | pbe | true | de966eb150366ca4880c4a1e9349d3b2_12_Ta1Hg1S2 |
[
"Hg",
"Sb",
"Sc"
] | 4 | A2BC | HgSbSc2 | Sc2 Hg1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.31219815,
-0.01274769,
0
],
[
1.26280908,
5.15993459,
0
],
[
-3.28750381,
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3.28459227
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] | agm004073980 | [
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[
0,
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],
[
3.2875036150000003,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Hg",
"Sb",
"Sc",
"Sc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.572787,
-0.05840163,
-2.1e-7
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[
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[
-2.1e-7,
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3.6473885
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] | -19.21415 | [
0.01,
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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
]
] | 1.132253 | 2.762128 | pbe | true | 7b08a2ae049a8ffcd47ed197b781aa39_139_Sc2Hg1Sb1 |
[
"Hg",
"Sb",
"Te"
] | 10 | A2B2C | Hg2SbTe2 | Hg4 Sb2 Te4 | 3 | [
1,
1,
1
] | 3 | [
[
8.72628248,
0,
0
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[
0,
8.72628248,
0
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[
0,
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4.30833272
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"Sb",
"Sb",
"Te",
"Te",
"Te",
"Te",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
2.1452277,
0,
0
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[
0,
2.1452277,
0
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[
0,
0,
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] | -21.19146 | [
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0,
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[
0.01212373,
0.01212373,
0
],
[
0.01212373,
-0.01212373,
0
]
] | 0 | 2.518533 | pbe | true | 5344cc55d1770594f350d1ffc69d1eb4_127_Hg4Sb2Te4 |
[
"Hg",
"Se",
"Tl"
] | 4 | A2BC | HgSeTl2 | Tl2 Hg1 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
4.46883627,
0,
0
],
[
2.23441813,
3.87012573,
0
],
[
2.23441814,
1.29004191,
8.12196185
]
] | agm005111369 | [
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2.2344181609743257,
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6.703252194586384,
3.8701244528585086,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Tl",
"Tl",
"Hg",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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0,
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[
0,
3.219035,
0
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[
0,
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] | -9.602943 | [
0,
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[
0,
0,
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[
0,
0,
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[
0,
0,
0.00001525
]
] | 0 | 0.057934 | pbe | true | 939cbaa69daa83f80601d61df104c36e_160_Tl2Hg1Se1 |
[
"Hg",
"Se",
"Zn"
] | 5 | A3BC | HgSe3Zn | Zn1 Hg1 Se3 | 3 | [
1,
1,
1
] | 3 | [
[
5.26519416,
0,
0
],
[
0,
5.26519416,
0
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[
0,
0,
5.26519416
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] | agm002628364 | [
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[
0,
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[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Hg",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
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[
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0,
0
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[
0,
2.2194867,
0
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[
0,
0,
2.2194867
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] | -8.199105 | [
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 5.888549 | pbe | true | 5d7e9a7a1a7b34a44613d64d046a1799_221_Zn1Hg1Se3 |
[
"Hg",
"Si",
"Tl"
] | 4 | A2BC | HgSiTl2 | Tl2 Si1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.46622631,
0,
0
],
[
0,
3.66086156,
0
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[
0,
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[
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"Hg",
"Si",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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[
0,
5.443906,
0
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[
0,
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] | -9.263625 | [
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[
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[
0,
0,
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[
0,
0,
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]
] | 0 | 1.356359 | pbe | true | 2235a512b7b8941fee159855291b169d_25_Tl2Si1Hg1 |
[
"Hg",
"Sn",
"Tl"
] | 20 | A6B3C | HgSn6Tl3 | Tl6 Sn12 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
8.52651319,
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[
-1.20867007,
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[
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[
0,
0,
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[
3.6469181049999997,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
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"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Hg",
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] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.3
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[
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0.18061382,
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[
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] | -61.824235 | [
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[
0,
0,
0
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[
0,
0,
0
]
] | -0 | 7.134489 | pbe | true | 35a561177817962cd5b048a2eb27f923_167_Tl6Sn12Hg2 |
[
"Hg",
"Sr",
"Zn"
] | 11 | A8B2C | Hg2Sr8Zn | Sr8 Zn1 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
6.82203475,
0.03006364,
-1.17160263
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[
-2.2561711,
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[
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] | agm005948530 | [
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3.1756245545088637,
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3.728288411254978,
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[
2.4952696229718523,
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Zn",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
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[
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],
[
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]
] | -17.323424 | [
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0,
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0,
0
] | [
[
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[
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[
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],
[
0.00105061,
0.00174965,
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]
] | -0.000003 | 11.280294 | pbe | true | aee8cc84f81f4c8469855b53d73fddb1_8_Sr8Zn1Hg2 |
[
"Hg",
"Tc",
"Te"
] | 4 | A2BC | HgTcTe2 | Tc1 Hg1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
10.99152644,
0.04369521,
0.02563437
],
[
10.48550189,
3.29693992,
0.02563437
],
[
10.48550189,
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2.8653848
]
] | agm003839132 | [
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[
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[
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0.0757134967444662
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[
7.7841875311849265,
1.2107881001013503,
0.7103248072847462
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Hg",
"Tc",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.3190079,
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[
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2.3790643,
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],
[
-0.00561617,
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2.380041
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] | -16.100714 | [
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0.25,
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0
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[
-0.00101365,
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] | 0.250546 | 1.750427 | pbe | true | 58d1d1d5dc8386636e42016ecca55eb6_160_Tc1Hg1Te2 |
[
"Hg",
"Tc",
"Y"
] | 4 | A2BC | HgTc2Y | Y1 Tc2 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
2.92097938,
0.01128869,
0
],
[
-0.95138845,
2.76172193,
0
],
[
0,
0,
9.26297631
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] | agm003870779 | [
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[
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"Hg",
"Tc",
"Tc",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
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[
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0,
0
]
] | 0.000008 | 4.496429 | pbe | true | a3211f14fa10211af9c272b989e280d0_65_Y1Tc2Hg1 |
[
"Hg",
"Te",
"Tl"
] | 4 | A2BC | HgTe2Tl | Tl1 Hg1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
6.16595283,
0,
0
],
[
0,
3.2221767,
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[
0,
2.2291345,
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] | agm003778987 | [
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Hg",
"Te",
"Te",
"Tl"
] | 2023-11-16 06:57:59 | [
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0.5,
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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 | 1.16166 | pbe | true | 4b7310a1f854c49fb881da619c5beec5_10_Tl1Hg1Te2 |
[
"Hg",
"Tl",
"Tm"
] | 4 | A2BC | Hg2TlTm | Tm1 Tl1 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
4.23920488,
0,
0
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[
0,
4.84901262,
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[
0,
0,
4.84901262
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] | agm001229558 | [
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"Tl",
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"Hg",
"Hg"
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[
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[
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] | -8.415355 | [
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[
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[
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[
0,
0,
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] | -0 | 2.916602 | pbe | true | 6fe7ead730b3b56831ad64181ce3467c_123_Tm1Tl1Hg2 |
[
"Ho",
"I",
"Nd"
] | 4 | A2BC | Ho2INd | Nd1 Ho2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
3.74404221,
0,
0
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[
1.87202111,
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0
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[
1.87202111,
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] | agm001983018 | [
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"I",
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"Ho",
"Ho"
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[
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[
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] | -16.868683 | [
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[
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] | 0.000029 | 2.972637 | pbe | true | 971e3ab09c8a4b4bc62c0de94c77d6b2_166_Nd1Ho2I1 |
[
"Ho",
"In",
"Ir"
] | 4 | A2BC | Ho2InIr | Ho2 In1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
5.05292018,
0,
0
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[
2.52646009,
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0
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[
2.52646009,
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
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"Ho",
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[
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[
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] | -0.000003 | 2.335774 | pbe | true | b88e27d3b1f0d3546c3fda577b6450df_225_Ho2In1Ir1 |
[
"Ho",
"In",
"Pd"
] | 7 | A3B2C2 | Ho2In2Pd3 | Ho2 In2 Pd3 | 3 | [
1,
1,
1
] | 3 | [
[
4.7312037,
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[
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[
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"Ho",
"Ho",
"In",
"In",
"Pd",
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"Pd"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | 0 | 2.427398 | pbe | true | b97e479da8797485b20c78f64bdb5cd3_2_Ho2In2Pd3 |
[
"Ho",
"In",
"Pm"
] | 19 | A12B6C | Ho6InPm12 | Pm12 Ho6 In1 | 3 | [
1,
1,
1
] | 3 | [
[
8.64121335,
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
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"Ho",
"Ho",
"Ho",
"Ho",
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"Ho",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 27.670889 | pbe | true | a02a83dc5290093516ad149b278899a8_166_Pm12Ho6In1 |
[
"Ho",
"In",
"Pr"
] | 12 | A9B2C | Ho9InPr2 | Pr2 Ho9 In1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.95734823,
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[
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"Pr",
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"Ho",
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"Ho",
"Ho",
"Ho",
"Ho",
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] | 2023-11-16 06:57:59 | [
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] | 0.067057 | 15.409916 | pbe | true | 1cf9a51af37141c9dde41fb111589b8c_123_Pr2Ho9In1 |
[
"Ho",
"In",
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1,
1,
1
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[
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1
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] | -0.000003 | 3.9473 | pbe | true | 7365d9b666574a4fd714e244fe29d9a5_63_Ho8In2S12 |
[
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1,
1,
1
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] | 0.00907 | 12.549286 | pbe | true | b19c37443ca512aaf7f206f192f52d3a_12_Ho8In2Sb1 |
[
"Ho",
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1,
1,
1
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] | 0.000036 | 8.958196 | pbe | true | 5a3fd0ff775bdc30d7b1de7bd6b27942_139_Ho6Sc2In3 |
[
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1,
1,
1
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] | 0.000104 | 17.557516 | pbe | true | 40db4d31d2ed8d10982b51b16d650b0d_12_Ho1Sc8In2 |
[
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1,
1
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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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1
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[
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1
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1
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[
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1,
1
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[
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[
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1,
1
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[
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1
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] | -0.000055 | 0.894691 | pbe | true | 3b737161bbc4b6379edef5435a61d4c7_160_La1Ho1S2 |
[
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1,
1,
1
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[
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] | 0 | 0 | pbe | true | 202641ace76a58226e08d134cd3e2bac_2_Ho4Te10O26 |
[
"Ho",
"Mg",
"Tb"
] | 12 | A6B5C | HoMg5Tb6 | Tb6 Ho1 Mg5 | 3 | [
1,
1,
1
] | 3 | [
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"Mg",
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"Tb",
"Tb",
"Tb",
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] | 2023-11-16 06:57:59 | [
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] | -0.000166 | 13.979629 | pbe | true | f9721a3ea7c6e0ef26fa1504ffa31c44_10_Tb6Ho1Mg5 |
[
"Ho",
"Mg",
"Tm"
] | 20 | A12B7C | Ho12MgTm7 | Ho12 Tm7 Mg1 | 3 | [
1,
1,
1
] | 3 | [
[
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
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"Ho",
"Ho",
"Ho",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Mg"
] | 2023-11-16 06:57:59 | [
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[
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] | 0.005151 | 30.075571 | pbe | true | ba8d8fb81dcfa25e893cb64075eec708_148_Ho12Tm7Mg1 |
[
"Ho",
"Mn",
"Ni"
] | 5 | A2B2C | Ho2MnNi2 | Ho2 Mn1 Ni2 | 3 | [
1,
1,
1
] | 3 | [
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0,
0
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[
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] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Ni",
"Ni",
"Mn",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -31.380851 | [
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[
0,
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[
0,
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]
] | 3.504348 | 3.645512 | pbe | true | 1caec8d6a9d2a0f74aa3dec38ce19292_71_Ho2Mn1Ni2 |
[
"Ho",
"Mn",
"Pu"
] | 4 | A2BC | HoMn2Pu | Ho1 Pu1 Mn2 | 3 | [
1,
1,
1
] | 3 | [
[
5.411852,
0.60540967,
0.435261
],
[
3.30867217,
4.3296851,
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[
3.30451124,
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] | agm002345166 | [
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] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Mn",
"Mn",
"Ho",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
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0.25
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[
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[
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] | -37.172577 | [
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[
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]
] | 0.897158 | 5.739422 | pbe | true | e82da28bddb28586e0efc9853b67806e_166_Ho1Pu1Mn2 |
[
"Ho",
"Mo",
"Zr"
] | 4 | A2BC | HoMoZr2 | Ho1 Zr2 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
3.44317415,
0,
0
],
[
0,
3.44317415,
0
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[
0,
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] | agm001150899 | [
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[
0,
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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": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"Mo",
"Ho",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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[
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[
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] | -32.250312 | [
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[
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[
0,
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[
0,
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] | 0.000018 | 6.133112 | pbe | true | 3795b4c3d3230e437629d75459bcc0a2_123_Ho1Zr2Mo1 |
[
"Ho",
"N",
"Nb"
] | 80 | A12B5C3 | Ho3N12Nb5 | Ho12 Nb20 N48 | 3 | [
1,
1,
1
] | 3 | [
[
11.20669091,
0,
0
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[
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[
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] | agm001257523 | [
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[
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] | 0.021343 | 19.240417 | pbe | true | b1b3dfc3bf152ff5159eea04fa59ff06_12_Pr4Nd3Ho5 |
[
"Ho",
"Nd",
"Pu"
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1,
1,
1
] | 3 | [
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] | 5.894227 | 21.13276 | pbe | true | d14536f0a54b05888c9055b051d2f2ac_12_Nd7Ho4Pu1 |
[
"Ho",
"Nd",
"Pu"
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1,
1,
1
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] | 6.373837 | 29.300083 | pbe | true | 76718fe6b0f9cf6cdbc3d1869c138599_123_Nd3Ho12Pu1 |
[
"Ho",
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1,
1,
1
] | 3 | [
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] | 0.000011 | 32.730656 | pbe | true | 02b0cb01c4f29b1589bb869dcef63ae1_148_Nd12Ho6Sc1 |
[
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1,
1,
1
] | 3 | [
[
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[
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] | 0.000856 | 18.555084 | pbe | true | 4952562533871f1b46a044bf5956f2ba_189_Nd3Sm5Ho3 |
[
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] | 12 | A3B2C | HoNd3Sm2 | Nd6 Sm4 Ho2 | 3 | [
1,
1,
1
] | 3 | [
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] | 0.000033 | 21.188984 | pbe | true | 4091559393612df5adafc96b2e37803c_72_Nd6Sm4Ho2 |
[
"Ho",
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1,
1,
1
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[
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[
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[
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] | 0 | 5.178441 | pbe | true | f71d1c2e4eed3109b8c302a7c6e2f958_12_Tb2Ho1Ni2 |
[
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1,
1,
1
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] | 0.000074 | 15.039118 | pbe | true | ba27193dcba70b2f988d2b248dbf467b_15_Ho10Tl2Ni2 |
[
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1,
1,
1
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] | 0 | 0.700066 | pbe | true | 0567ba2282f4372d263346fdf8f16b67_2_Ho2Pd2O7 |
[
"Ho",
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1,
1,
1
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] | 0 | 3.268352 | pbe | true | 3b6d875a0ffc186f18dcff6083b18806_65_Y3Ho1O6 |
[
"Ho",
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1,
1,
1
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] | -0.000007 | 2.813442 | pbe | true | d9809855a7b1d07cc03a738845959c91_123_Ho1Pd2Pb1 |
[
"Ho",
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1,
1,
1
] | 3 | [
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] | 2023-11-16 06:57:59 | [
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] | 0.002947 | 15.684196 | pbe | true | 96c85c425dfbd3c9e89c65f7bc6a4eaf_12_Pr6Ho2Pb6 |
[
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1,
1,
1
] | 3 | [
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[
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] | 2023-11-16 06:57:59 | [
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[
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] | 0.000049 | 8.176069 | pbe | true | d7baec2070af327bbef568880a15547e_189_Ho6Rh1Pb2 |
[
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] | 20 | A12B7C | HoPm7Pr12 | Pm7 Pr12 Ho1 | 3 | [
1,
1,
1
] | 3 | [
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],
[
0.00070136,
0.0014125,
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],
[
0.00121111,
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],
[
0.00082761,
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],
[
-0.00149133,
0.00205239,
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],
[
0.00243559,
0.00203016,
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],
[
-0.00161445,
0.00172874,
0.00218297
],
[
0.00047532,
0.00035077,
0.00074204
],
[
-0.00047532,
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],
[
0.00161445,
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],
[
-0.00243559,
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0.0005538
],
[
0.00149133,
-0.00205239,
0.00198091
],
[
0,
0,
0
]
] | -6.491215 | 20.917858 | pbe | true | 8a1b4bd8c075d411d7021f7500e585f4_148_Pr6Ho8Pu1 |
[
"Ho",
"Pr",
"Tb"
] | 19 | A12B5C2 | Ho12Pr2Tb5 | Tb5 Pr2 Ho12 | 3 | [
1,
1,
1
] | 3 | [
[
6.54999016,
-0.24395712,
1.55809226
],
[
-4.29140714,
9.65682324,
-7.54178614
],
[
1.87029837,
-2.48035613,
11.95111154
]
] | agm005664489 | [
[
2.1945663260471138,
5.183487277268615,
4.409829671227952
],
[
-0.031693035771275364,
6.630549844609833,
-1.437382544554057
],
[
3.193728076118611,
8.17268112249001,
-0.008144077417659715
],
[
4.160574425771276,
0.3019601453901676,
7.404800204554055
],
[
1.9343085139627263,
1.7490229566885052,
1.5575864306797873
],
[
5.397506940194885,
1.318908525633898,
1.393145369566572
],
[
-1.268625550194885,
5.613601464366101,
4.574272290433427
],
[
6.082304938303562,
-0.6037629712048987,
4.4675068075605
],
[
3.4142378915648437,
5.83642020110793,
-2.7336289190604393
],
[
2.504731053032765,
3.4964787457866096,
7.265072429244377
],
[
0.15216465227060552,
4.647658389894355,
1.5409656686327482
],
[
3.6973372463446044,
4.621267616524081,
1.1466382725653625
],
[
5.388075948282867,
-1.8441149891250972,
10.35415405013157
],
[
-1.2591964285812356,
8.776627459481226,
-4.386748341243109
],
[
3.9767167377293955,
2.284851600105645,
4.4264519913672515
],
[
0.43153946396360704,
2.311240137076908,
4.820789780453917
],
[
0.7146434984351567,
1.0960897888920695,
8.701046579060439
],
[
1.6241568869573957,
3.4360310002562704,
-1.2976532111521173
],
[
-1.9534235483035607,
7.536272961204898,
1.4999108524394995
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}] | [
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Pr",
"Pr",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
0.631578947368421,
0.10526315789473684,
0.2631578947368421
] | [
[
1.2258447,
-0.03807954,
-0.03244288
],
[
-0.03807947,
0.927641,
0.13080722
],
[
-0.03244285,
0.13080722,
1.0292429
]
] | -86.015581 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0027746,
-0.00015172,
-0.00047145
],
[
0.0003259,
0.00084143,
0.00201019
],
[
0,
0,
0
],
[
-0.0003259,
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],
[
0.0027746,
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],
[
-0.00000117,
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],
[
0.00000117,
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],
[
0.00240083,
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],
[
-0.00142119,
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],
[
0.00072964,
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0.00384042
],
[
0.00087013,
0.00126398,
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],
[
-0.00217862,
0.00278289,
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],
[
0.00014409,
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],
[
-0.00014409,
0.00126526,
0.00460348
],
[
-0.00087013,
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0.00066038
],
[
0.00217862,
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0.00117267
],
[
0.00142119,
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0.00296251
],
[
-0.00072964,
0.0004517,
-0.00384042
],
[
-0.00240083,
-0.00073987,
0.00403715
]
] | 0.000199 | 28.36512 | pbe | true | 73a37b646cea57f4abbb874522621f1d_2_Tb5Pr2Ho12 |