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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Au",
"Cd",
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1,
1,
1
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] | agm002472717 | [
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"F",
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"Cd",
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] | 0 | 1.718074 | pbe | true | 175aff0140d8979f0d9f0b257f4f9af2_221_Cd3Au1F1 |
[
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1,
1,
1
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1.796788755... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached"... | [
"Au",
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[
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] | 0 | 2.947136 | pbe | true | 476b041d6a94bd534656271a5fd6fc1e_123_Cd4Pd3Au1 |
[
"Au",
"Cd",
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] | 6 | A4BC | AuCd4Zn | Zn1 Cd4 Au1 | 3 | [
1,
1,
1
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... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached"... | [
"Zn",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 1.701739 | pbe | true | edaab1498209bcab5b39d556ffaf5cd5_216_Zn1Cd4Au1 |
[
"Au",
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] | 4 | A2BC | AuCeGa2 | Ce1 Ga2 Au1 | 3 | [
1,
1,
1
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0,
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] | agm001136222 | [
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] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Au", "attached"... | [
"Au",
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] | 2023-11-16 06:57:59 | [
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] | -16.701757 | [
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] | 0.899133 | 5.287879 | pbe | true | d386d5e7c60d40497fc1cc679087f730_123_Ce1Ga2Au1 |
[
"Au",
"Ce",
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] | 19 | A12B5C2 | Au12Ce2Ga5 | Ce2 Ga5 Au12 | 3 | [
1,
1,
1
] | 3 | [
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] | agm005679110 | [
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0.382... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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[... | 2.024115 | 19.988607 | pbe | true | 719c9d7cfac9ff32f1b1089d0bcf54ff_166_Ce2Ga5Au12 |
[
"Au",
"Cr",
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] | 4 | A2BC | AuCrMo2 | Cr1 Mo2 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.14286472,
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[
3.14286472,
0,
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] | agm002666193 | [
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Au", "attached"... | [
"Cr",
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] | 2023-11-16 06:57:59 | [
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] | -32.475843 | [
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] | 0 | 5.937829 | pbe | true | 1886ffc64bdf0957335be82c70dde529_225_Cr1Mo2Au1 |
[
"Au",
"Cu",
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] | 18 | A4B3C2 | Au2Cu4Ga3 | Ga6 Cu8 Au4 | 3 | [
1,
1,
1
] | 3 | [
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... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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0.0009... | 0 | 6.650847 | pbe | true | b5abeb4dadb224c48d0bbe590ae86bc9_15_Ga6Cu8Au4 |
[
"Au",
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] | 11 | A8B2C | Au8CuHg2 | Cu1 Hg2 Au8 | 3 | [
1,
1,
1
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... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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[
... | 0 | 4.633613 | pbe | true | 0bc6fc05d314cb49de64609b5df00cdb_12_Cu1Hg2Au8 |
[
"Au",
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] | 6 | A3B2C | Au3Er2Th | Er2 Th1 Au3 | 3 | [
1,
1,
1
] | 3 | [
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0,
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] | agm003438603 | [
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Au", "attached"... | [
"Er",
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] | 0.000202 | 4.79311 | pbe | true | e9bfc8c574fbe989f57fad101f0851eb_123_Er2Th1Au3 |
[
"Au",
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] | 11 | A8B2C | Au2F8Ni | Ni1 Au2 F8 | 3 | [
1,
1,
1
] | 3 | [
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] | agm005996851 | [
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... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": ... | [
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[
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[
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[
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[
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[
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] | 0.900086 | 2.663908 | pbe | true | 6742aba424552ca320e1cd6fb45a10df_225_Nd2Ge1Au1 |
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0.02149582... | 0 | 3.203033 | pbe | true | 6f2a02913b438cf18be51a6e238fbb74_12_Sc2Ge2Au2 |
[
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[
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[
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[
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[
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1,
1,
1
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[
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1,
1
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0.001969... | 0.000116 | 24.849812 | pbe | true | 582a8b45e21db513104a53247c661820_148_Th12Ir1Au6 |
[
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1,
1,
1
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... | -0.000001 | 9.167104 | pbe | true | 43cbf5efa5a84128083971c8b3b3e5ff_62_La4Zn4Au8 |
[
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1,
1,
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,
1
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-0.0007... | 0.000008 | 3.638025 | pbe | true | 8e0a4c3b6575adf31a94000c2b566144_11_Nd2Zn2Au6 |
[
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1,
1,
1
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[
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1,
1,
1
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] | 5.449725 | 12.112234 | pbe | true | 100faea6c090a4c6f5e8a8f6e55f4d5b_71_Pu1Ni1Au2 |
[
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1,
1,
1
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5.4013173807120... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached":... | [
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[
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0.0025... | 0.000853 | 17.857811 | pbe | true | 5c4dc631cf66964e63ec06c3a11de85e_140_Y10Ni4Au2 |
[
"Au",
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"Tl"
] | 6 | A4BC | Au4PTl | Tl1 P1 Au4 | 3 | [
1,
1,
1
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] | -0.000004 | 1.999694 | pbe | true | 12bda3d9f0eb095ed3b4afbfcbf6e4ac_216_Tl1P1Au4 |
[
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1,
1,
1
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4.347178860733... | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached"... | [
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-0.00... | -0.000003 | 6.715527 | pbe | true | 7f323157af2505969168b95ba8f67a50_72_Pm4Zn2Au4 |
[
"Au",
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1,
1,
1
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[
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1e-8
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[
0,
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... | [{"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Au", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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... | -5.816058 | 16.697355 | pbe | true | 4f148c9c51780c476f2989b94c33ac77_191_Sr2Pu1Au6 |
[
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1,
1,
1
] | 3 | [
[
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[
0,
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... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Au", "attached"... | [
"Sb",
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] | 2023-11-16 06:57:59 | [
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0.000... | -0.000044 | 5.520522 | pbe | true | a28f271e7f5e74d9644f5a830494a233_127_Ti2Sb4Au4 |
[
"Au",
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] | 11 | A5B4C2 | Au5Sb4Tl2 | Tl2 Sb4 Au5 | 3 | [
1,
1,
1
] | 3 | [
[
4.29095381,
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[
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[
2.... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Au", "attached"... | [
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"Sb",
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] | 2023-11-16 06:57:59 | [
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[
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[
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... | 0 | 3.893885 | pbe | true | b157b38a66607fb745a2a1e924de4ec5_12_Tl2Sb4Au5 |
[
"Au",
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"Ta"
] | 4 | A2BC | AuSc2Ta | Sc2 Ta1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.16008736,
0.03271114,
0
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[
-0.0318213,
3.16009645,
0
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[
0,
0,
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] | agm004159032 | [
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[
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Au", "attached"... | [
"Au",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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] | -28.985639 | [
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[
0,
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[
0,
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] | 0.000001 | 3.626659 | pbe | true | d3bdd70cde3a232453d18d7afd1b2c52_123_Sc2Ta1Au1 |
[
"Au",
"Sn",
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] | 8 | A2BC | AuSnTc2 | Tc4 Sn2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
7.49205738,
0,
0
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[
0,
7.49205738,
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[
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] | agm002896060 | [
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... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Au", "attached"... | [
"Au",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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[
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] | -50.018822 | [
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1.067,
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[
0,
0.01976014,
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[
0,
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] | 4.765386 | 7.177095 | pbe | true | b18ab65ee57f18046376a38f2e0c6a23_122_Tc4Sn2Au2 |
[
"Au",
"Sn",
"Tl"
] | 6 | ABC | AuSnTl | Tl2 Sn2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
4.42051657,
0.12765307,
0.01778915
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[
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[
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] | agm003147136 | [
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... | [{"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"]}, {"mass": null, "name": "Au", "attached"... | [
"Tl",
"Tl",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
0.48998728,
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] | -19.738901 | [
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[
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[
0.0123241,
-0.027656... | 0 | 2.3275 | pbe | true | 7cd7c37d788bf7d9a4bb6426c2d65ca3_2_Tl2Sn2Au2 |
[
"Au",
"Sn",
"Y"
] | 6 | A4BC | Au4SnY | Y1 Sn1 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
5.64116363,
0,
0
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[
2.82058182,
4.88539101,
0
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[
2.82058182,
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4.60599082
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] | agm001187502 | [
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[
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[
4.2320867635737... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Au",
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"Au",
"Au",
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] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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] | -25.895844 | [
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[
0.0013845,
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[
0,
0,
0
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] | -0 | 3.599224 | pbe | true | 4e74295f808d507f5539a7f0f20be4d6_216_Y1Sn1Au4 |
[
"Au",
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"Zn"
] | 4 | A2BC | AuSnZn2 | Zn2 Sn1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.37598665,
0,
0
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[
2.18799332,
3.7897156,
0
],
[
2.18799332,
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] | agm001940049 | [
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2.187995532647639,
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[
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] | -0.000001 | 1.168699 | pbe | true | 2ad4ccd14b2c37cfc989be05f9644dbf_166_Zn2Sn1Au1 |
[
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1,
1,
1
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[
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[
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1
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[... | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Y", "attached":... | [
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] | 0 | 4.384085 | pbe | true | 62728a3ab8e9fd1ff53e97b25f89520b_216_Y1Zn1Au4 |
[
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1,
1,
1
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "B", "attached":... | [
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[
"B",
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] | 8 | A2BC | B2BaLa | Ba2 La2 B4 | 3 | [
1,
1,
1
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[
0,
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[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"B",
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[
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] | 0.000317 | 12.747861 | pbe | true | 214d848c12677c247a00b9f36a50c286_122_Ba2La2B4 |
[
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1,
1,
1
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[
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0,
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2.297139843... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Be", "attached": ... | [
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"B",
"B",
"B",
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] | 2023-11-16 06:57:59 | [
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[
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[
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-0.003481... | 0.000057 | 3.778223 | pbe | true | bee20df597310d18925e8f30a5678a7f_71_Er3Be3B8 |
[
"B",
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"H"
] | 6 | A4BC | BBeH4 | Be1 B1 H4 | 3 | [
1,
1,
1
] | 3 | [
[
2.78570202,
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[
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[
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[
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... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "B", "attached": n... | [
"Be",
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[
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-0.018... | 0 | 0.466409 | pbe | true | 60b78d6a16244c2aea1c1635da44bdfc_1_Be1B1H4 |
[
"B",
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"W"
] | 5 | A3BC | BBeW3 | Be1 B1 W3 | 3 | [
1,
1,
1
] | 3 | [
[
4.15426613,
0,
0
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[
0,
4.15426613,
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[
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] | agm002414260 | [
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[
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] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "B", "attached": n... | [
"Be",
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0.2,
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0.6
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[
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[
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] | -46.309885 | [
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] | -0 | 4.089073 | pbe | true | 918ccacc9db3986b54dce770bc1786cd_221_Be1B1W3 |
[
"B",
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1,
1,
1
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[
4.46619641,
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[
0,
4.46619641,
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "B", "attached":... | [
"B",
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] | 2023-11-16 06:57:59 | [
0.6,
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[
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] | -21.43002 | [
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[
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[
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[
0,
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] | 0 | 5.31773 | pbe | true | f9e4c37cbdf6e2fc7caff045dc68461a_221_Ta1Bi1B3 |
[
"B",
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1,
1,
1
] | 3 | [
[
2.85468899,
0,
0
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[
-1.4273445,
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[
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] | agm006176885 | [
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[
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[
-0.0000014306778299... | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": n... | [
"Mg",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -34.702586 | [
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[
0,
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[
0,
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[
0,
0,
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] | -0.000001 | 0.576583 | pbe | true | 1c797039eeba8b04976d9f43d30f7062_194_Mg2B2C2 |
[
"B",
"C",
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] | 20 | A2B2C | B2C2Li | Li4 B8 C8 | 3 | [
1,
1,
1
] | 3 | [
[
4.64131729,
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[
-0.01830395,
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[
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] | agm006172725 | [
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[
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[
3.5953085089862746,
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0.00077... | -0.000078 | 3.243407 | pbe | true | 32be9d73d08fcb010577ce55d589a2ac_1_Li4B8C8 |
[
"B",
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1,
1,
1
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] | 0 | 2.647419 | pbe | true | 1d0e9390a7e1c7fd73d74a5fc68b0b85_225_Na1B2C1 |
[
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1,
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1
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[
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[
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[
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1,
1,
1
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0
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[
0,
2.90564592,
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[
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] | -0 | -0.002229 | pbe | true | d07784c146c12b19acd7cb19ae7de3ad_115_B2C1S1 |
[
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1,
1,
1
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[
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[... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached":... | [
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[
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... | 0 | 1.707314 | pbe | true | ecdbba5dcf0f393f225abdd4fb7b31de_71_Ca1Nb1B4 |
[
"B",
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1,
1,
1
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[
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0
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[
0,
5.6364876,
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[
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[
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[
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] | -0.000011 | 2.985472 | pbe | true | 7eda194469bb5920831f169feb2c8a19_221_Na3Cd1B1 |
[
"B",
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1,
1
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0
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[
0,
3.511545635,
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[
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[
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... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sc", "attached": ... | [
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[
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[
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[
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[
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] | 0.009624 | null | pbe | true | 14228bbbe20d2d903722827dda434975_47_Sc3Cd1B4 |
[
"B",
"Cd",
"Tc"
] | 5 | A3BC | BCd3Tc | Cd3 Tc1 B1 | 3 | [
1,
1,
1
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[
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0,
0
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[
0,
4.51197748,
0
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "B", "attached":... | [
"B",
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] | -14.736589 | [
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[
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[
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] | 2.586279 | 1.939122 | pbe | true | b1bddfd750a64286d49bc9922ea79b6b_221_Cd3Tc1B1 |
[
"B",
"Ce",
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] | 13 | A8B4C | B4CeIr8 | Ce1 B4 Ir8 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
3.31922398,
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[
4.904319... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached":... | [
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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[
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0.... | 0.000584 | 12.4507 | pbe | true | 10c8467b827dc84e67698156b2c06962_216_Ce1B4Ir8 |
[
"B",
"Ce",
"Tb"
] | 14 | A12BC | B12CeTb | Tb1 Ce1 B12 | 3 | [
1,
1,
1
] | 3 | [
[
4.10863649,
0,
0
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[
0,
4.1086375,
0
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[
0,
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] | agm005762104 | [
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[
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[
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7.3997... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "B", "attached":... | [
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"B",
"B",
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] | 2023-11-16 06:57:59 | [
0.8571428571428571,
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[
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[
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] | -97.208059 | [
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[
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[
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0.000187... | 0.903998 | 5.645701 | pbe | true | e592b81d29cdb9304db2b78f93ee0d76_123_Tb1Ce1B12 |
[
"B",
"Cl",
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] | 8 | A2BC | BCl2Ge | Ge2 B2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
6.46284775,
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[
3.23142387,
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] | agm002796375 | [
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[
3.2323685482056175,
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[
3.2304791992943827,
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached":... | [
"Ge",
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] | 2023-11-16 06:57:59 | [
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] | -0.000052 | 6.487784 | pbe | true | 2fd2623616f2851e02cb7444925fa4dd_227_Ge2B2Cl4 |
[
"B",
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] | 8 | A2BC | B2ClP | B4 P2 Cl2 | 3 | [
1,
1,
1
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[
0,
5.08537545,
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... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": n... | [
"P",
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] | 0 | 3.077244 | pbe | true | a5be9105a626a1012fec9efb13333da4_122_B4P2Cl2 |
[
"B",
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] | 5 | A2B2C | BCl2Zr2 | Zr2 B1 Cl2 | 3 | [
1,
1,
1
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... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached":... | [
"Zr",
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] | -0 | 1.301413 | pbe | true | 55710fba7bca4fdb6a8277ffb9ededec_166_Zr2B1Cl2 |
[
"B",
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] | 8 | A2BC | BClZr2 | Zr4 B2 Cl2 | 3 | [
1,
1,
1
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0
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[
0,
5.59485204,
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[
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[
6.9935650... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached":... | [
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[
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[
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] | 0 | 3.910807 | pbe | true | 0f8cd6186e24ed97aeb3ab10705a3d9d_122_Zr4B2Cl2 |
[
"B",
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] | 8 | A5B2C | BCo5Th2 | Th2 Co5 B1 | 3 | [
1,
1,
1
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[
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1.271781216307797... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached":... | [
"Th",
"Th",
"Co",
"Co",
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] | 2023-11-16 06:57:59 | [
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0.25
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[
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[
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[
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0.00046875... | 0.024394 | 7.259529 | pbe | true | 87bb8fb134c773b0d2b36457084b4f54_107_Th2Co5B1 |
[
"B",
"Co",
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] | 9 | A5B2C2 | B2Co5Th2 | Th2 Co5 B2 | 3 | [
1,
1,
1
] | 3 | [
[
3.8901604,
0,
0
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[
0,
3.8901604,
0
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[
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[
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[
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... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached":... | [
"Th",
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[
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] | -66.904636 | [
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[
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[
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] | 0.000002 | 5.579549 | pbe | true | be0f357b4be759f9a5891556890bfa57_123_Th2Co5B2 |
[
"B",
"Cr",
"In"
] | 5 | A3BC | BCr3In | Cr3 In1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
5.13041559,
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[
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "B", "attached":... | [
"Cr",
"Cr",
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"B",
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0.2,
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0.2
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[
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[
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] | -26.367463 | [
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[
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[
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] | 13.346982 | 5.279429 | pbe | true | a00cdf57ab14521b3f5714cc8296c8b3_221_Cr3In1B1 |
[
"B",
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"W"
] | 8 | A2BC | BCoW2 | Co2 B2 W4 | 3 | [
1,
1,
1
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[
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0,
0
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[
0,
6.22225058,
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[
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[
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... | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": n... | [
"B",
"B",
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[
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[
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] | -75.69676 | [
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[
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[
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] | 0 | 5.061247 | pbe | true | d9c5e3d7bc8d8b15728b62e49d0191f3_122_Co2B2W4 |
[
"B",
"Cr",
"O"
] | 40 | A6B3C | BCr3O6 | B4 Cr12 O24 | 3 | [
1,
1,
1
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0
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[
0,
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[
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] | mp-18551 | [
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[
... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": n... | [
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] | -318.487214 | [] | [
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[
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... | null | 5.023487 | pbe | true | ba737b363763a0c7223fc867c502d392_62_Cr12B4O24 |
[
"B",
"Cr",
"Tl"
] | 7 | A4B2C | BCr4Tl2 | Tl2 Cr4 B1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.08603414,
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[
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[
2.04... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached":... | [
"Cr",
"Cr",
"Cr",
"Cr",
"Tl",
"Tl",
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] | 2023-11-16 06:57:59 | [
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] | -46.479941 | [
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[
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[
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] | 2.604393 | 3.250814 | pbe | true | a0f37c728b74d89757750c47c0feb304_139_Tl2Cr4B1 |
[
"B",
"Cs",
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] | 4 | A2BC | BCsLi2 | Cs1 Li2 B1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
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[
3.59623382,
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[
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] | agm002693128 | [
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] | 1.991306 | 2.172407 | pbe | true | 76b81aaff93101435de368f0dd19a75a_225_Cs1Li2B1 |
[
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1,
1,
1
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] | 0 | 0.644327 | pbe | true | 64ebf075baab41382043e942d0262f60_221_Cu1B1H3 |
[
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1,
1,
1
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[
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1,
1,
1
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[
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... | 0 | 0 | pbe | true | 98b7080394879618ce8a5165d4a5c449_62_Dy4B4N8 |
[
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1,
1
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] | 3.118932 | 13.151041 | pbe | true | 633dbb3eedbc61e0538930916b13d7a3_216_Er1Np1B4 |
[
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1,
1,
1
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0,
5.01670204,
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... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": n... | [
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] | 2.025451 | 8.590656 | pbe | true | eddb90e68fd91102419281c71e5ad1c9_122_B2Ru4F2 |
[
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1,
1,
1
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... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "B", "attached":... | [
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0.0... | 1.693765 | 22.577553 | pbe | true | e5d214d2f728b6e997b1ae71565c13af_166_Pa1Fe12B6 |
[
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1,
1,
1
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[
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3.38763594,
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[
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[
1.69... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "B", "attached":... | [
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] | -0.000803 | 5.833618 | pbe | true | c760ed09f30fcc137ec1510f9d4ebd82_65_Nb1Fe4B2 |
[
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1,
1,
1
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[
2.18468734,
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[
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[
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0.00... | 44.320377 | 18.695475 | pbe | true | 9230bcc54cf0cbcf3507df5d5cebebe9_225_Tb1Fe22B6 |
[
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1,
1,
1
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[
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0,
0.48868024
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] | -15.603096 | [
0.026,
0.026,
3.323,
0.003,
0.003
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[
0,
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[
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[
0,
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0
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[
0,
0,
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[
0,
0,
0
]
] | 3.673861 | 4.171729 | pbe | true | a675a2c0c95a6b5d5a57c848c58ffbcd_139_Rb2Fe1B2 |
[
"B",
"Ge",
"Na"
] | 5 | A3BC | BGeNa3 | Na3 Ge1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
5.0663792,
0,
0
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[
0,
5.0663792,
0
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[
0,
0,
5.0663792
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] | agm002410253 | [
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached":... | [
"Na",
"Na",
"Na",
"Ge",
"B"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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[
0,
3.278445,
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[
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] | -10.875481 | [
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[
0,
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[
0,
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] | 0.077161 | 0.839609 | pbe | true | 8572e3b9ac4ca1df1f18506eb572194e_221_Na3Ge1B1 |
[
"B",
"Ge",
"Tb"
] | 3 | ABC | BGeTb | Tb1 Ge1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
4.20844738,
0,
0
],
[
0,
3.6418457,
0
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[
0,
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3.15393089
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] | agm001415102 | [
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[
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "B", "attached":... | [
"Ge",
"B",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -17.39241 | [
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[
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[
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] | -0 | 0.306492 | pbe | true | 3c2fd37170de1c9693815ae27f6d5692_156_Tb1Ge1B1 |
[
"B",
"H",
"Si"
] | 8 | A2BC | BH2Si | Si2 B2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
4.49876008,
0,
0
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[
0,
4.49876008,
0
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[
2.24938004,
2.24938004,
3.18780782
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] | agm002839464 | [
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[
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[
4.49876008,... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": nu... | [
"H",
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] | 2023-11-16 06:57:59 | [
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[
0,
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[
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] | -30.64815 | [
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[
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[
0,
0,
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[
0,
0,
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]
] | 0 | 1.629599 | pbe | true | 5fdb693803c75544087ca36e5f7c52f6_227_Si2B2H4 |
[
"B",
"Hf",
"P"
] | 18 | A6B2C | BHf6P2 | Hf12 B2 P4 | 3 | [
1,
1,
1
] | 3 | [
[
5.82818056,
0,
0.15277208
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[
0,
6.62790439,
0
],
[
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8.46532283
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] | agm003493802 | [
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[
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[
3.321... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": n... | [
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"B",
"B",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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-0.0023228... | -0.000001 | 9.534375 | pbe | true | 75cc1362dbf8edd1f8b81dd9695ab221_14_Hf12B2P4 |
[
"B",
"Hf",
"Sb"
] | 18 | A5B3C | BHf5Sb3 | Hf10 B2 Sb6 | 3 | [
1,
1,
1
] | 3 | [
[
5.71854875,
0,
0
],
[
0,
7.30946465,
-4.22012178
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[
0,
0,
8.44024356
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] | agm005967241 | [
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0,
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[
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[
4.2889115625,
5.6141876770008565... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached":... | [
"Hf",
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"B",
"B",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
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] | 2023-11-16 06:57:59 | [
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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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[
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0.00... | 0.000001 | 5.056669 | pbe | true | 3a42671231e8efb678446603f209a8c2_193_Hf10B2Sb6 |
[
"B",
"Hg",
"O"
] | 7 | A4B2C | BHg2O4 | Hg2 B1 O4 | 3 | [
1,
1,
1
] | 3 | [
[
3.1741289,
0,
0
],
[
0,
3.1741289,
0
],
[
1.58706445,
1.58706445,
8.67838586
]
] | agm001069788 | [
[
0,
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[
3.1741289,
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5.852074067441433
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[
1.58706445,
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[
1.5870644341293554,
1.5870644341293554,
5.699313387827794
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[
... | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "B", "attached": n... | [
"B",
"Hg",
"Hg",
"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
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[
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0
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[
0,
1.5528754,
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[
0,
0,
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] | -29.266066 | [
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[
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[
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[
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[
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[
0,
0,
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[
0,
0,
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] | 0.101857 | 1.578021 | pbe | true | 268208da068d3477e26a5b34a665c28e_139_Hg2B1O4 |
[
"B",
"Ho",
"Ir"
] | 4 | A2BC | B2HoIr | Ho1 B2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.68038589,
0,
0
],
[
1.84019295,
3.18730768,
0
],
[
1.84019295,
1.06243589,
4.5978946
]
] | agm001942290 | [
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1.8401948056479045,
1.062436966007224,
0.532934974286208
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[
5.520576984352096,
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[
0,
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[
3.6803858950000006,
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached":... | [
"B",
"B",
"Ir",
"Ho"
] | 2023-11-16 06:57:59 | [
0.5,
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0.25
] | [
[
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[
0,
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[
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] | -28.611688 | [
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[
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[
0,
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[
0,
0,
0
]
] | -0.000005 | 2.208928 | pbe | true | 57463a6af505d3a4c5a47739bdabe850_166_Ho1B2Ir1 |
[
"B",
"Ho",
"Rb"
] | 6 | A4BC | B4HoRb | B4 Ho1 Rb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.230781967,
0,
0
],
[
-1.615390983,
2.797939257,
0
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[
0,
0,
9.046201226
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] | oqmd-5866952 | [
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[
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1.86529,
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[
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[
0,
0,
0
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[
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4.5231
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rb", "attached": ... | [
"B",
"B",
"B",
"B",
"Ho",
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] | 2024-11-01 00:00:00 | [
0.6666666666666666,
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0.16666666666666666
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[
0,
9.28837587,
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[
0,
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] | -31.8855 | [
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[
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[
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[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.011141 | null | pbe | true | 84acbe37b17e97d13f372c55f245521e_191_Rb1Ho1B4 |
[
"B",
"Ir",
"Mg"
] | 14 | A3B3C | B3Ir3Mg | Mg2 B6 Ir6 | 3 | [
1,
1,
1
] | 3 | [
[
3.69077674,
0,
0
],
[
0,
6.27279253,
-3.62109885
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[
0,
0.0000669,
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] | agm005961172 | [
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[
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2.396418019227391
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[
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2.... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached":... | [
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"B",
"B",
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
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] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
[
0.09480966,
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[
0,
0.17199531,
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[
0,
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] | -99.644367 | [
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] | [
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[
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[
0,
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[
0,
-0.00059995,
... | 0.000005 | 5.406972 | pbe | true | fc51520e5f577946ce5576f0f18279a4_176_Mg2B6Ir6 |
[
"B",
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"Sm"
] | 21 | A12B7C2 | B7Ir12Sm2 | Sm2 B7 Ir12 | 3 | [
1,
1,
1
] | 3 | [
[
3.96159902,
0,
0
],
[
0,
7.76717673,
-4.48438111
],
[
0,
-2.2e-7,
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]
] | agm005664779 | [
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[
0,
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[
0,
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[
0,
5.966626496604478,
5.439801045301045
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[
0,
1.727693536045... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sm", "attached": ... | [
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"Ir",
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"Ir",
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"Ir",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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] | -170.562719 | [
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0.000547... | 0 | 8.547221 | pbe | true | b618d0ab31d4ce5ca38c2e5bc2188e5c_174_Sm2B7Ir12 |
[
"B",
"K",
"Pb"
] | 5 | A3BC | BKPb3 | K1 B1 Pb3 | 3 | [
1,
1,
1
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] | 0 | 3.311789 | pbe | true | dd111a57de5eeab95098b83d71324b1e_221_K1B1Pb3 |
[
"B",
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1,
1,
1
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] | 0 | 1.041986 | pbe | true | 2e162124425194c2dd4c346575e485e8_225_K1B2N1 |
[
"B",
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"Pt"
] | 7 | A3B2C2 | B2K2Pt3 | K2 B2 Pt3 | 3 | [
1,
1,
1
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3.13404401,
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[
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... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": nu... | [
"K",
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... | 0.000007 | 1.853305 | pbe | true | 6811a40495702ee0eb02e9841a7ec01c_2_K2B2Pt3 |