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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Mo",
"N",
"Pt",
"W"
] | 5 | A2BCD | MoNPtW2 | Mo1 Pt1 W2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
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0
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0,
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Pt", "attached": ... | [
"Mo",
"W",
"W",
"Pt",
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] | 2023-11-16 06:57:59 | [
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] | 0.186604 | 4.873784 | pbe | true | bfbdfd58520d7aae1343715aee25557f_123_Mo1Pt1W2N1 |
[
"Mo",
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"P",
"Pm"
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1,
1,
1
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[
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"Pm",
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"P",
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"O",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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[
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... | 3.000001 | 0 | pbe | true | 45b87e10901f327ab6bb530c65411685_164_Pm1Mo1P2O8 |
[
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] | 8 | A4B2CD | N4NaPa2Ru | Na1 Pa2 Ru1 N4 | 4 | [
1,
1,
1
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2.2255843... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ru", "attached"... | [
"Na",
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"Pa",
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0.00... | -0.000008 | 4.818762 | pbe | true | 45410ea1824aa492862829c5641349d8_121_Na1Pa2Ru1N4 |
[
"N",
"Nb",
"Pd",
"Se"
] | 5 | A2BCD | NNbPdSe2 | Nb1 Pd1 Se2 N1 | 4 | [
1,
1,
1
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[
0,
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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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pd", "attached"... | [
"Nb",
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"Pd",
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] | 2023-11-16 06:57:59 | [
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]
] | -0.00035 | 4.81912 | pbe | true | d06df1b778f001d74bd9ee9a0648ecf9_123_Nb1Pd1Se2N1 |
[
"N",
"Ni",
"Pb",
"Sr"
] | 5 | A2BCD | NNiPbSr2 | Sr2 Ni1 Pb1 N1 | 4 | [
1,
1,
1
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[
0,
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[
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] | agm001616848 | [
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"Pb",
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] | 2023-11-16 06:57:59 | [
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] | -0.000009 | 2.646865 | pbe | true | aff11c109d4f51a30e94ef745cc2e77d_123_Sr2Ni1Pb1N1 |
[
"N",
"Ni",
"S",
"Se"
] | 4 | ABCD | NNiSSe | Ni1 Se1 S1 N1 | 4 | [
1,
1,
1
] | 3 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ni", "attached": ... | [
"Ni",
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"S",
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] | 2023-11-16 06:57:59 | [
0.25,
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] | -20.146954 | [
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] | 0.001339 | 3.255581 | pbe | true | 1bbd8098e1c58b5bf2881818f711cd94_1_Ni1Se1S1N1 |
[
"N",
"Np",
"Pr",
"Tm"
] | 16 | A4B2CD | N4NpPrTm2 | Pr2 Tm4 Np2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
3.40988226,
0,
0
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[
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[
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[
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"N",
"N",
"N",
"N",
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] | 2023-11-16 06:57:59 | [
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[
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... | 7.876571 | 15.391192 | pbe | true | f421d1f86f8eb031ff25c75394d7306c_63_Pr2Tm4Np2N8 |
[
"N",
"O",
"Pb",
"Pd"
] | 5 | A2BCD | NO2PbPd | Pd1 Pb1 N1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
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0
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0,
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pd", "attached": ... | [
"Pb",
"O",
"O",
"Pd",
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] | 2023-11-16 06:57:59 | [
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0.2
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] | -22.475262 | [
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[
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[
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0
]
] | 3.062392 | 3.073153 | pbe | true | ca4620b99b2c5ca8b8f4ca1eabed12e8_123_Pd1Pb1N1O2 |
[
"N",
"O",
"Pm",
"Tl"
] | 11 | A6B2C2D | N2O6PmTl2 | Pm1 Tl2 N2 O6 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
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] | agm004577300 | [
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[
0.0000... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pm", "attached": ... | [
"Pm",
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"N",
"N",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
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[
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0.00249186... | 1.019755 | 3.37684 | pbe | true | 98beb3a4f0e63261ab4872568476154a_166_Pm1Tl2N2O6 |
[
"N",
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"Rb",
"Ti"
] | 5 | A2BCD | N2ORbTi | Rb1 Ti1 N2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
4.22637821,
0,
0
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[
0,
4.22637821,
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[
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]
] | agm001728522 | [
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ti", "attached": ... | [
"N",
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"Rb",
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] | 2023-11-16 06:57:59 | [
0.4,
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] | -32.547966 | [
0.968,
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0.314,
0.047,
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[
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[
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[
0,
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[
0,
0,
0
]
] | 3.002226 | 0.43737 | pbe | true | dcb6e5aa8ff6119dff441bac8cace6eb_123_Rb1Ti1N2O1 |
[
"N",
"O",
"Ru",
"V"
] | 5 | A2BCD | N2ORuV | V1 Ru1 N2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
3.86131197,
0,
0
],
[
0,
3.66308193,
0
],
[
0,
0,
3.86131197
]
] | agm001526342 | [
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0,
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[
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[
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[
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "V", "attached": n... | [
"Ru",
"N",
"N",
"O",
"V"
] | 2023-11-16 06:57:59 | [
0.4,
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[
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[
0,
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[
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] | -35.072055 | [
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[
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[
0,
0,
0
]
] | 2.970078 | 4.137243 | pbe | true | 03e1642d03890b2e0e3a906b8b97d119_123_V1Ru1N2O1 |
[
"N",
"O",
"Ru",
"Se"
] | 5 | A2BCD | NO2RuSe | Ru1 Se1 N1 O2 | 4 | [
1,
1,
1
] | 3 | [
[
3.62210906,
0,
0
],
[
0,
5.54730603,
0
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[
0,
0,
3.62210906
]
] | agm001545420 | [
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[
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[
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[
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[
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ru", "attached": ... | [
"Ru",
"O",
"O",
"Se",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
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[
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[
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2.1121972,
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[
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] | -28.371399 | [
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[
0,
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[
0,
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]
] | -0.002358 | 4.288733 | pbe | true | f841d087e50f6d1f24f5c42ff8bd74da_123_Ru1Se1N1O2 |
[
"N",
"S",
"Sc",
"Zr"
] | 4 | ABCD | NSScZr | Zr1 Sc1 S1 N1 | 4 | [
1,
1,
1
] | 3 | [
[
3.36156321,
-0.00046006,
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[
-1.68044014,
2.91150254,
0.00005912
],
[
-1.68163186,
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6.0750377
]
] | agm005199669 | [
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[
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"Zr",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
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] | -34.238913 | [
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[
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[
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[
0.00003265,
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0.00236434
]
] | -0 | 0.43985 | pbe | true | 416ae37725c5dca473e4dbb6e73bd84a_160_Zr1Sc1S1N1 |
[
"N",
"Sb",
"Te",
"Zr"
] | 5 | A2BCD | NSbTe2Zr | Zr1 Sb1 Te2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
4.78980106,
0,
0
],
[
0,
4.78980106,
0
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[
0,
0,
4.68196513
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] | agm001807538 | [
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[
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[
2.39490053,
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0
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[
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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": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached"... | [
"Sb",
"Te",
"Te",
"Zr",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
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0.4,
0.2
] | [
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[
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[
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] | -25.441968 | [
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[
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 0.000021 | 3.993313 | pbe | true | 5dd98baeabd57e46e6d3981da6f54e14_123_Zr1Sb1Te2N1 |
[
"N",
"Sc",
"Tb",
"Tc"
] | 16 | A4B2CD | N4Sc2TbTc | Tb2 Sc4 Tc2 N8 | 4 | [
1,
1,
1
] | 3 | [
[
3.28727328,
0,
0
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[
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0
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[
0,
0,
11.00867386
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] | agm004782153 | [
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[
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached"... | [
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"Tc",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
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[
0,
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[
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] | -140.812346 | [
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[
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[
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[
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... | -0.000007 | 3.068835 | pbe | true | c5e334e123cf2b327399c4918b725468_63_Tb2Sc4Tc2N8 |
[
"N",
"Te",
"V",
"Zn"
] | 5 | A2BCD | NTe2VZn | V1 Zn1 Te2 N1 | 4 | [
1,
1,
1
] | 3 | [
[
5.49480552,
0,
0
],
[
0,
5.49480552,
0
],
[
0,
0,
3.59439893
]
] | agm001805118 | [
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[
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[
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[
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] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Zn", "attached": ... | [
"N",
"Zn",
"Te",
"Te",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.2,
0.2
] | [
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[
0,
0.30186513,
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[
0,
0,
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] | -20.445325 | [
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2.757
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[
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 3.877914 | 5.162026 | pbe | true | 6a5ce66b4d13731a69dd8da3de5f7f51_123_V1Zn1Te2N1 |
[
"N",
"Th",
"U",
"Y"
] | 8 | A4B2CD | N4ThUY2 | Y2 Th1 U1 N4 | 4 | [
1,
1,
1
] | 3 | [
[
3.51012421,
0,
0
],
[
0,
6.10883378,
0.12700879
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[
0,
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5.69448139
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] | agm004819149 | [
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[
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[
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3.0844440120516348,... | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "N", "attached": n... | [
"Y",
"Y",
"Th",
"U",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.125,
0.125,
0.25
] | [
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[
0,
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[
0,
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] | -77.269462 | [
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0.925,
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[
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[
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[
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[
0,
0.00141755,
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[
0,
-0.00141755,
0.00147015
]
] | 0.968482 | 5.697497 | pbe | true | 90d5a4d23ff1423b7e9a89dd007c87fd_10_Y2Th1U1N4 |
[
"Na",
"Nd",
"Np",
"O"
] | 12 | A6B3C2D | Na3Nd2NpO6 | Na3 Nd2 Np1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
6.15380129,
-0.00128576,
0.000922
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[
-3.07651653,
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[
-1.02565058,
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] | agm004625693 | [
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[
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Nd", "attached": ... | [
"Na",
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"Np",
"O",
"O",
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] | 2023-11-16 06:57:59 | [
0.25,
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0.08333333333333333,
0.5
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[
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] | -85.76055 | [
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[
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[
0.0... | 4.000843 | 8.807875 | pbe | true | 2c528c96c23c4b5da25afedcc4bee977_12_Na3Nd2Np1O6 |
[
"Na",
"Nd",
"Np",
"S"
] | 12 | A6B3C2D | Na3NdNp2S6 | Na3 Nd1 Np2 S6 | 4 | [
1,
1,
1
] | 3 | [
[
7.02122669,
-0.00110427,
-0.00054069
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[
-3.50986091,
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[
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] | agm004610529 | [
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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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Nd", "attached": ... | [
"Na",
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"Np",
"S",
"S",
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] | 2023-11-16 06:57:59 | [
0.25,
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0.5
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[
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] | -77.272892 | [
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[
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[
0.000... | 8.000048 | 20.784143 | pbe | true | 4d4e7366c55b3c07d48dee0584c90574_12_Na3Nd1Np2S6 |
[
"Na",
"Ni",
"O",
"Os"
] | 11 | A6B2C2D | Na2Ni2O6Os | Na2 Ni2 Os1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
5.22862257,
0.03819679,
0.01563581
],
[
-2.5510791,
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0.01563581
],
[
-0.97918111,
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5.44465201
]
] | agm004581387 | [
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[
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[
-0.489... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ni", "attached": ... | [
"Na",
"Na",
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"Os",
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] | 2023-11-16 06:57:59 | [
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-... | 6.020972 | 4.474322 | pbe | true | b4eafb4568d96f98ff78934e8e0b4372_12_Na2Ni2Os1O6 |
[
"Na",
"Ni",
"O",
"Te"
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1,
1,
1
] | 3 | [
[
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0.0003... | 2.012075 | 3.117294 | pbe | true | ac4e364f7aac566a781141ac6a6ed58e_1_Na1Ni1Te2O6 |
[
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1,
1,
1
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... | 1.957813 | 2.700432 | pbe | true | c1e50c336835921829e0b58e868262c0_12_Na2Ni1Pt2Se6 |
[
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1,
1,
1
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0,
0
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... | 0.000001 | 8.366459 | pbe | true | bc2ae4e8d810dc22db74ad8622b9d250_127_Na4Tl10Pd4Pt2 |
[
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1,
1,
1
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0,
0
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[
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1,
1,
1
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[
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[
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... | 0 | -0.029488 | pbe | true | bd372d0adebf79d033cecdf1e403c358_10_Na1Y1Sn2Te4 |
[
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1,
1,
1
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[
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[
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0.0026... | 8.005119 | 27.223263 | pbe | true | 5ea6b786dd42b193a86d713b9a80995d_163_Np2Ti2Nb2O12 |
[
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"Rb",
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1,
1,
1
] | 3 | [
[
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0,
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": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Rb", "attached": ... | [
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[
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0.00009938,
-0.0002... | 0.000862 | 13.907931 | pbe | true | 73fe43e59f406abb7116df89e38077ef_70_Rb4Nb2Pd2S8 |
[
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1,
1,
1
] | 3 | [
[
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[
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] | agm004495505 | [
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[
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... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Np", "attached"... | [
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[
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-0.000... | 0.072065 | 20.20557 | pbe | true | 56db461728051cfcccb9e6d3ba23674a_166_Nd2Np1Ni3Pt12 |
[
"Nd",
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1,
1,
1
] | 3 | [
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0,
0
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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,
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[
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Sc", "attached": ... | [
"Sc",
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] | 2.084533 | 3.553819 | pbe | true | 6b3b29d14a887bd08b3971489f6c70ff_123_Rb1Sc1P2O1 |
[
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1,
1,
1
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[
0,
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] | agm005202731 | [
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Rh", "attached": ... | [
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] | 0.000274 | 4.766118 | pbe | true | a346a4325a5ef454b646a29fa5602640_129_Tb2P2Rh2O2 |
[
"O",
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] | 5 | A2BCD | OP2SeTi | Ti1 P2 Se1 O1 | 4 | [
1,
1,
1
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4.93067669,
0,
0
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[
0,
4.93067669,
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] | agm001763134 | [
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ti", "attached": ... | [
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] | 0 | 3.391139 | pbe | true | af5ffc5cea98f448cc0d063f36ef73c4_123_Ti1P2Se1O1 |
[
"O",
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1,
1,
1
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0,
0
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[
0,
5.49000632,
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[
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"Sr",
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] | 2.634479 | 4.002772 | pbe | true | c3c6b6b29ef673f02d33e90bebd03809_123_Sr1Tc1P2O1 |
[
"O",
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] | 5 | A2BCD | OP2TaZn | Ta1 Zn1 P2 O1 | 4 | [
1,
1,
1
] | 3 | [
[
4.69663722,
0,
0
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[
0,
4.69663722,
0
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[
0,
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[
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] | -0.014568 | 2.911563 | pbe | true | 9c0d174dfec6b0f56a23a94f74f872dc_123_Ta1Zn1P2O1 |
[
"O",
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"Zr"
] | 18 | A6BCD | O6SbTlZr | Zr2 Tl2 Sb2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
4.95209898,
5.9e-7,
0
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[
5.9e-7,
4.95209898,
0
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[
0,
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] | agm005102115 | [
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[
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3.2949391938... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached"... | [
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[
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-0.002... | 0 | -0.000164 | pbe | true | 8d460307b74d9cfb32b73d8ee8786a0e_102_Zr2Tl2Sb2O12 |
[
"O",
"Si",
"Sm",
"Zr"
] | 12 | A8B2CD | O8Si2SmZr | Sm1 Zr1 Si2 O8 | 4 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
0.3163... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sm", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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-0.... | 0.488373 | 8.599098 | pbe | true | c197810fabf66ca13354b44f3ac7fefd_119_Sm1Zr1Si2O8 |
[
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1,
1,
1
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[
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0,
0
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[
0,
8.09813683,
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[
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[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Sr", "attached": ... | [
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] | 2023-11-16 06:57:59 | [
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[
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-0.00... | -0.000003 | 0 | pbe | true | 951a24438c989c16374423136346f164_113_Sr4Zn2Si4O14 |
[
"P",
"Pu",
"S",
"Tm"
] | 4 | ABCD | PPuSTm | Tm1 Pu1 P1 S1 | 4 | [
1,
1,
1
] | 3 | [
[
3.95861147,
0,
0
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[
1.97930572,
3.4282581,
0
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[
1.97930573,
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] | agm005199842 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pu", "attached": ... | [
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] | 5.431903 | 8.134475 | pbe | true | d071f2819c0859b7468c2c6557a04139_160_Tm1Pu1P1S1 |
[
"Pb",
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] | 4 | ABCD | PbPtRbSb | Rb1 Sb1 Pt1 Pb1 | 4 | [
1,
1,
1
] | 3 | [
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[
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] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Rb", "attached"... | [
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] | 2023-11-16 06:57:59 | [
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[
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... | 0.000001 | 2.568064 | pbe | true | 0507c56009740a1f043de5818d5bad0a_12_Y6Sb3Te2Pb1 |
[
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[
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1,
1
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[
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1,
1,
1
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... | -0.000101 | 22.257187 | pbe | true | 3861522e8dfa72e053bbcd672a3b6ff4_63_Pr2Y2Tm6Th2 |
[
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1,
1,
1
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[
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1,
1,
1
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] | 2.049919 | 3.319101 | pbe | true | fdc3a93d602bf8a997fcb9368b62ce36_123_V1Re1Sn1S2 |
[
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1,
1
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... | 0 | 5.070812 | pbe | true | cf30109a8446e64f8336a0d5844d2de7_12_Sc6Si2Te3Se1 |
[
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1,
1,
1
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0.00... | 0.00001 | 5.763642 | pbe | true | 611a2b9c8c82addff5ed12224982547a_12_Tb3Sm2Tm1Se6 |
[
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1,
1,
1
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... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "W", "attached": n... | [
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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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[
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1
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... | 0 | 3.636223 | pbe | true | 9fb35fe8ef40c178451519b7dec002d1_8_Cu2B2P2Os2S2 |
[
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1,
1,
1
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[
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[
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1,
1,
1
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6.5419359... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ba", "attached": ... | [
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[
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1,
1,
1
] | 3 | [
[
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2.53534103... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached":... | [
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0.00068... | 1.044369 | 5.249672 | pbe | true | 354d3c4e2c476471cfd6c84d8d589204_160_Ba2Li1Tb1Ir1O6 |
[
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1,
1,
1
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4.24... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ba", "attached": ... | [
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[
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[
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1,
1,
1
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0,
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[
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1.90020782859... | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Tc", "attached": ... | [
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[
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1,
1,
1
] | 3 | [
[
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[
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[
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-0.00136... | 0.000001 | 28.054972 | pbe | true | e32a6ac9ea5065b58a77e9db523e041d_130_Ac20Co12 |
[
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"Pr",
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1,
1,
1
] | 3 | [
[
0,
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[
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4.43... | [{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Bi", "attached": ... | [
"K",
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[
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[
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1,
1,
1
] | 3 | [
[
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0,
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[
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0
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[
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[
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0.4166425... | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "P", "attached":... | [
"Na",
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"Bi",
"Te",
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] | 2023-11-16 06:57:59 | [
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[
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0,
-0... | -0 | 5.289486 | pbe | true | 70f04546924129796840356a93862f05_8_Na2Bi2Te2P2Os2 |
[
"Br",
"C",
"Cr",
"O",
"P"
] | 30 | A5B5C3DE | Br3C5CrO5P | Cr2 P2 C10 Br6 O10 | 5 | [
1,
1,
1
] | 3 | [
[
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0.01220793,
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[
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[
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] | agm005249238 | [
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[
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[
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... | 0.128981 | 0 | pbe | true | 257c08d69d4edc32ce752b483ce055d4_2_Cr2P2C10Br6O10 |
[
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"I",
"La",
"Sm"
] | 11 | A3B2C2D2E2 | Br3C2I2La2Sm2 | Br3 C2 I2 La2 Sm2 | 5 | [
1,
1,
1
] | 3 | [
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0
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[
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[
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