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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Lu",
"Nd",
"Y"
] | 4 | A2BC | Lu2NdY | Nd1 Y1 Lu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.06054299,
0,
0
],
[
0,
4.06054299,
0
],
[
0,
0,
7.7348885
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] | agm001124464 | [
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0,
0,
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[
2.030271495,
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] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Lu",
"Lu",
"Nd"
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0,
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[
0,
0,
0
]
] | 0.001325 | 5.987011 | pbe | true | 4877260ee80dc2637793943983c124bd_123_Nd1Y1Lu2 |
[
"K",
"Na",
"Pu",
"Se"
] | 12 | A3BCD | KNaPuSe3 | K1 Na1 Pu1 Se3 | 4 | [
1,
1,
1
] | 3 | [
[
2.188587986,
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0
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[
2.188587986,
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0
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[
0,
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] | oqmd-9250589 | [
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[
2.... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pu", "attached": ... | [
"K",
"K",
"Na",
"Na",
"Pu",
"Pu",
"Se",
"Se",
"Se",
"Se",
"Se",
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] | 2024-11-01 00:00:00 | [
0.16666666666666666,
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[
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[
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0.02218,
-0.0149... | 8.00011 | null | pbe | true | c38bd8aee356b2b784399a619cc8fd7c_63_K2Na2Pu2Se6 |
[
"Gd",
"Hg",
"Sn"
] | 4 | A2BC | Gd2HgSn | Gd2 Sn1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
4.11268489,
0,
0
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[
0,
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0
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[
0,
0,
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Hg", "attached"... | [
"Gd",
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"Hg",
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] | 2023-11-16 06:57:59 | [
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] | 14.778563 | 2.818017 | pbe | true | ea0e83370874b6077bc0e5ccf1fcd7cf_123_Gd2Sn1Hg1 |
[
"Ge",
"K",
"Se"
] | 4 | A2BC | Ge2KSe | K1 Ge2 Se1 | 3 | [
1,
1,
1
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0,
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] | agm002688690 | [
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached":... | [
"Ge",
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] | 2023-11-16 06:57:59 | [
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0,
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]
] | -0 | 1.756015 | pbe | true | 0920c7fdae788bbbc164c15fca41151a_225_K1Ge2Se1 |
[
"Ge",
"K",
"V"
] | 4 | A2BC | Ge2KV | K1 V1 Ge2 | 3 | [
1,
1,
1
] | 3 | [
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0,
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] | agm002689901 | [
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "V", "attached": n... | [
"Ge",
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] | 2023-11-16 06:57:59 | [
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] | -17.325558 | [
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0,
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0,
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0
]
] | 3.078754 | 3.616201 | pbe | true | 3ef35e749bf5e587a9ca6f079f496e05_225_K1V1Ge2 |
[
"Lu",
"P",
"Pd"
] | 12 | ABC | LuPPd | Lu1 P1 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
6.8080778,
0,
0
],
[
0,
3.943222361,
0
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[
0,
0,
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] | oqmd-5629179 | [
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[
1.7293000000000005... | [{"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pd", "attached": ... | [
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"Lu",
"Lu",
"P",
"P",
"P",
"P",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2024-11-01 00:00:00 | [
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[
0.01472,... | 0.000595 | null | pbe | true | a7532c1a22036d09b65f251951a9b08b_62_Lu4P4Pd4 |
[
"K",
"Na",
"Te",
"Zr"
] | 12 | A3BCD | KNaTe3Zr | K1 Na1 Te3 Zr1 | 4 | [
1,
1,
1
] | 3 | [
[
2.157424515,
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0
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[
2.157424515,
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[
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] | oqmd-8724160 | [
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[
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1.034720... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached": ... | [
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[... | -0.004083 | null | pbe | true | f1413d0f6f884fc5a8256c43caa3725a_63_K2Na2Zr2Te6 |
[
"Cr",
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] | 4 | A3B | CrZn3 | Zn3 Cr1 | 2 | [
1,
1,
1
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[
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0
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0,
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Cr",
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] | 4.933334 | 2.84425 | pbe | true | 9930cc84d7e0ae864b13b651a5049149_221_Zn3Cr1 |
[
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] | 60 | A9B3C2D | K3NbO9P2 | K12 Nb4 O36 P8 | 4 | [
1,
1,
1
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] | mp-554572 | [
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[
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[
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[
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[... | -0.023104 | null | pbe | true | 08b3b9994adb0601f618156f9d4a586a_63_Na2Zr2Ir2S6 |
[
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1
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[
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[
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1
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[
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1,
1
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[
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[
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0.034... | 15.442 | 1.5397 | pbe | true | bafa359999357c9ac18f75bd43251efd_2_Li4Mn4Si4O16 |
[
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[
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[
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1
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[
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[
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[
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[
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[
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] | 2019-01-13 00:44:04 | [
0.25,
0.25,
0.5
] | [
[
-4.60717913,
0,
0
],
[
0,
-4.60717913,
0
],
[
0,
0,
0.03327998
]
] | -25.656765 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.02270829
],
[
0,
0,
-0.02270829
]
] | 0 | 6.691546 | pbe | true | dea8d2f2ff2343eabc07eb83d3b31940_123_Hf1In1Pd2 |
[
"K",
"Ni",
"S",
"Ta"
] | 18 | A5B2CD | K2NiS5Ta | K4 Ta2 Ni2 S10 | 4 | [
1,
1,
1
] | 3 | [
[
3.7798624,
-0.03777755,
-0.00006811
],
[
-1.99048815,
9.74995075,
0.00029664
],
[
0.00002325,
0.00024351,
13.21617051
]
] | agm005158551 | [
[
1.8577415637898953,
7.36319569210906,
10.91370711834263
],
[
0.05241927840048843,
2.3682429295518155,
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[
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2.348947379623905,
4.305973005519195
],
[
1.7370556357320588,
7.345036158148121,
2.5680120421259565
],
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "K", "attached": n... | [
"K",
"K",
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"K",
"Ta",
"Ta",
"Ni",
"Ni",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111
] | [
[
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[
0.00194044,
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0.01362336
],
[
0.01449162,
0.01362341,
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]
] | -95.621512 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
[
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[
0.00033326,
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[
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[
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],
[
-0.00005917,
0.0044329,
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],
[
-0.00000919,
-0.0012... | 0 | 8.03465 | pbe | true | e01f7f881a21ded9abf1caab5439ca07_4_K4Ta2Ni2S10 |
[
"Hf",
"Mn",
"Th"
] | 4 | A2BC | Hf2MnTh | Hf2 Th1 Mn1 | 3 | [
1,
1,
1
] | 3 | [
[
3.24281005,
0,
0
],
[
0,
3.24281005,
0
],
[
0,
0,
8.10682164
]
] | agm001153460 | [
[
1.621405025,
1.621405025,
0
],
[
0,
0,
6.61200187934461
],
[
0,
0,
1.4948197606553904
],
[
1.621405025,
1.621405025,
4.05341082
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Th", "attached"... | [
"Mn",
"Hf",
"Hf",
"Th"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.4397851,
0,
0
],
[
0,
1.4397851,
0
],
[
0,
0,
1.388189
]
] | -36.509591 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00316469
],
[
0,
0,
-0.00316469
],
[
0,
0,
0
]
] | -0.000018 | 3.061688 | pbe | true | ca83bc2ec9bcedbb5337dc15ffc72d96_123_Hf2Th1Mn1 |
[
"Lu",
"Pm",
"Pr"
] | 6 | A4BC | Lu4PmPr | Pr1 Pm1 Lu4 | 3 | [
1,
1,
1
] | 3 | [
[
6.62510131,
0,
0
],
[
3.31255065,
5.73750603,
0
],
[
3.31255065,
1.91250201,
5.40937256
]
] | agm001183188 | [
[
0,
0,
0
],
[
6.625104585674372,
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[
6.625104585674372,
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[
8.280347620515313,
4.780657100371593,
3.3804350534407104
],
[
4.969861545836547,
4.780657100371593,
... | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Lu", "attached"... | [
"Pr",
"Lu",
"Lu",
"Lu",
"Lu",
"Pm"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
1.2053146,
0,
0
],
[
0,
1.2053146,
0
],
[
0,
0,
1.2053146
]
] | -26.00918 | [
-0.56,
-0.545,
-0.545,
-0.545,
-0.545,
-0.592
] | [
[
0,
0,
0
],
[
0,
0,
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[
0,
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0.00065249
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[
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0.00065249
],
[
-0.00159827,
0.00092276,
0.00065249
],
[
0,
0,
0
]
] | -6.201725 | 12.209959 | pbe | true | 62f3e57933be9e40d1fdd14c3d4efcea_216_Pr1Pm1Lu4 |
[
"K",
"Ni",
"S",
"U"
] | 20 | A12B4C3D | KNi4S12U3 | K1 U3 Ni4 S12 | 4 | [
1,
1,
1
] | 3 | [
[
8.39317609,
-0.09147998,
-0.12709067
],
[
-2.11106475,
8.12386479,
-0.12709067
],
[
-2.11106475,
-2.69923335,
7.66338505
]
] | agm004708691 | [
[
0,
0,
0
],
[
3.8132447305118147,
3.490474748022997,
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],
[
2.468866609488186,
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4.266676558750355
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[
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3.4049091478705824,
3.2696178212496445
],
[
6.625962700541305,
-0.8844924235188094,
3.70460185... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "U", "attached": nul... | [
"K",
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"U",
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.05,
0.2,
0.6,
0.15
] | [
[
-1.2096238,
-0.00553828,
-0.00769418
],
[
-0.00553828,
-1.2123736,
-0.00983787
],
[
-0.00769418,
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]
] | -121.174597 | [
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0.107,
0.701,
0.701,
0.701,
0.267,
0.019,
0.066,
0.066,
0.066,
0.081,
0.081,
0.081,
0.081,
0.081,
0.081,
0.019,
0.019
] | [
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[
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[
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[
0,
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[
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[
-0.00028042,
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0.00020797
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[
0,
0.00028893,
... | 4.032524 | 26.443176 | pbe | true | bed9eb4e118ef7cb39a8d458a3c67a60_155_K1U3Ni4S12 |
[
"Fe",
"Sb",
"Te"
] | 4 | A2BC | FeSbTe2 | Fe1 Sb1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
3.62507284,
0,
0
],
[
0,
5.20042235,
0
],
[
0,
0,
5.20042235
]
] | agm004184015 | [
[
1.81253642,
2.600211175,
0
],
[
1.81253642,
0,
2.600211175
],
[
0,
0,
0
],
[
0,
2.600211175,
2.600211175
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached"... | [
"Fe",
"Sb",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4097265,
0,
0
],
[
0,
1.5816166,
0
],
[
0,
0,
1.5816166
]
] | -16.742993 | [
3.117,
0.017,
-0.013,
-0.013
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.20473 | 4.448025 | pbe | true | 2223e8f5714407405fc4cfb3dfd1ffe7_123_Fe1Sb1Te2 |
[
"Fe",
"Tl",
"Zn"
] | 4 | A2BC | FeTl2Zn | Tl2 Zn1 Fe1 | 3 | [
1,
1,
1
] | 3 | [
[
5.17494555,
0,
0
],
[
0,
5.19092278,
0
],
[
0,
0,
3.08942704
]
] | agm004157834 | [
[
0,
2.59546139,
1.54471352
],
[
0,
0,
0
],
[
2.587472775,
2.59546139,
0
],
[
2.587472775,
0,
1.54471352
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Zn", "attached"... | [
"Fe",
"Tl",
"Tl",
"Zn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.0920935,
0,
0
],
[
0,
1.7331057,
0
],
[
0,
0,
18.573359
]
] | -12.421166 | [
2.892,
-0.019,
-0.02,
-0.007
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.803463 | 3.319705 | pbe | true | e29d9ee83cf3f72ef4b25183c63a898a_47_Tl2Zn1Fe1 |
[
"Au",
"Se",
"Tb",
"Tl"
] | 12 | A3BCD | AuSe3TbTl | Au1 Se3 Tb1 Tl1 | 4 | [
1,
1,
1
] | 3 | [
[
2.016150596,
-7.30618891,
0
],
[
2.016150596,
7.30618891,
0
],
[
0,
0,
10.784691443
]
] | oqmd-7518618 | [
[
2.0161499999999997,
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2.69617
],
[
2.0161499999999997,
6.803129999999999,
8.08852
],
[
2.0161499999999997,
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0.55199
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[
2.0161499999999997,
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2.69617
],
[
2.0161499999999997,
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4.84036
],
[
... | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tb", "attached"... | [
"Au",
"Au",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Tb",
"Tb",
"Tl",
"Tl"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
[
8.22050473,
0,
0
],
[
0,
7.256412,
0
],
[
0,
0,
8.95998579
]
] | -51.7881 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0.000285,
0
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[
0,
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0.000879
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[
0,
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[
0,
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[
0,
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0.000879
],
[
0,
-0.030059,
0
],
[
0,
0.009057,
-0.000879
... | 0.013642 | null | pbe | true | 3da2287d55b808d93a67c653a872458b_63_Tb2Tl2Au2Se6 |
[
"K",
"Np",
"O",
"Si"
] | 21 | A13B3C3D2 | K3Np3O13Si2 | K3 Np3 Si2 O13 | 4 | [
1,
1,
1
] | 3 | [
[
4.89772054,
-8.48310077,
0
],
[
4.8977205,
8.4831008,
0
],
[
0,
0,
3.95891252
]
] | agm005281103 | [
[
7.0812054406269,
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1.9885671825061524
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[
3.7664615418708425,
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1.9885671825061524
],
[
3.845494597502258,
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1.9885671825061524
],
[
2.1657297903095074,
2.2410699832265792,
0.0003541643140392
],
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Np", "attached": nu... | [
"K",
"K",
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"Np",
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"Si",
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"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.14285714285714285,
0.6190476190476191,
0.09523809523809523
] | [
[
0.6515373,
7e-8,
0
],
[
-7e-8,
0.6515373,
0
],
[
0,
0,
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]
] | -171.784896 | [
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2.085,
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] | [
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[
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[
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[
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[
0.00292506,
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[
-0.00226176,
0.002... | 6.001108 | 13.75772 | pbe | true | 3e53f566b0dcbbcec5d462821271b21d_143_K3Np3Si2O13 |
[
"K",
"Np",
"Pa",
"S"
] | 20 | A6B2CD | K2NpPaS6 | K4 Np2 Pa2 S12 | 4 | [
1,
1,
1
] | 3 | [
[
7.3180166,
0.00002034,
-0.02206934
],
[
0.00002091,
7.33842498,
0.00000327
],
[
0.03435793,
0.00000436,
10.3808256
]
] | agm004939331 | [
[
0.034979056265974,
7.18961763446858,
2.5940040616092617
],
[
3.711271825898384,
3.8182571605034252,
7.776254302433312
],
[
7.317416383734026,
0.1488320455314206,
7.764755468390738
],
[
3.6411236141016166,
3.520192519496575,
2.582505227566688
],
[
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "K", "attached": n... | [
"K",
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"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.1,
0.1,
0.6
] | [
[
0.15405466,
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[
0.00006372,
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],
[
-0.00437738,
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] | -126.096282 | [
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] | [
[
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[
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[
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[
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
... | 3.999793 | 15.215707 | pbe | true | 28c552e5cb810f5e94607d58eb7e8397_14_K4Np2Pa2S12 |
[
"B",
"C",
"Nd",
"Sn"
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1,
1,
1
] | 3 | [
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0
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[
2.721489352,
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0
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[
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[
2.7601700000000005... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Nd", "attached": nu... | [
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] | 0.003678 | null | pbe | true | 8c8b7205bcb344430886b7a476cc24f1_8_Nd1Sn1B1C2 |
[
"K",
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"S",
"U"
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1,
1,
1
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[
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] | agm004939327 | [
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... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "U", "attached": nul... | [
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] | 2023-11-16 06:57:59 | [
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[... | 6.019042 | 27.77423 | pbe | true | 221a5d42a1a818e087677ca2a94ee926_14_K4Np2U2S12 |
[
"K",
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"U"
] | 20 | A6B2CD | K2NpSe6U | K4 Np2 U2 Se12 | 4 | [
1,
1,
1
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[
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[
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] | 2023-11-16 06:57:59 | [
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... | 0.002019 | 30.383995 | pbe | true | 20a12d5978505e55490641a330436869_14_K4Np2U2Se12 |
[
"Cd",
"Os",
"Sc"
] | 5 | A3BC | Cd3OsSc | Sc1 Cd3 Os1 | 3 | [
1,
1,
1
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0,
0
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[
0,
5.11735219,
0
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[
0,
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] | agm002591113 | [
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[
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"Sc",
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] | 0.263861 | 6.134909 | pbe | true | 3166739df2dfedcd0a123c8f3e7a7c64_221_Sc1Cd3Os1 |
[
"Dy",
"F"
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1,
1,
1
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[
3.171399577,
0,
0
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[
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2.746512599,
0
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[
0,
0,
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] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
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[
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[
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[
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[
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] | -0.002918 | null | pbe | true | 5222ac31495614e32337d4dc2bb9fea4_194_Dy2F2 |
[
"K",
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1,
1,
1
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[
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0,
0
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[
0,
6.23373847,
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": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Os", "attached": nu... | [
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[
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[
0.00140456... | 0.954609 | 5.628836 | pbe | true | a2568a658f5983d91338f818f9a2fda6_164_K2Tm1Os1O6 |
[
"Be",
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"W"
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1,
1,
1
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[
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0,
0
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[
0,
4.42526214,
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"Be",
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] | -0.000001 | 7.244478 | pbe | true | 176bfd281b1ddff0cf15bb8b296cc612_221_Ca1Be1W3 |
[
"Dy",
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1,
1,
1
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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": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}] | [
"H",
"H",
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] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | -0 | 0.71419 | pbe | true | c7f56f1137cba1c5b3899cfd2a37e481_225_Dy1H2 |
[
"K",
"O",
"P",
"Pb"
] | 152 | A12B4C2D | K2O12P4Pb | K16 O96 P32 Pb8 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
15.68322424,
0
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[
0,
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] | mp-667288 | [
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[
... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": nul... | [
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0... | [] | 0 | 1.666013 | pbe | true | d29bbff1bc10d0c722958064f58dfe84_61_K16P32Pb8O96 |
[
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1,
1,
1
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"Be",
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1,
1
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[
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[
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1
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[
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1,
1
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... | 1.045886 | 5.848968 | pbe | true | 9e7c64f90907958907305109baf65a47_164_Rb2Y1Os1O6 |
[
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1,
1,
1
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[
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[
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... | 0.850689 | 4.638837 | pbe | true | bab642171e19b4ee794f44ce0075507a_164_Tm1Tl2Os1O6 |
[
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1,
1
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] | -0.000009 | 0 | pbe | true | 615f5e16648f69689fc679afed1cac4d_38_Rb2H2 |
[
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1,
1,
1
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[... | 0.402533 | 17.965878 | pbe | true | 20c41802e489a68803bef4ac98f663f1_225_K4Pu2Zn2O12 |
[
"Cd",
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1,
1,
1
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[
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] | -0.000001 | 1.68439 | pbe | true | 28fb3eb2b71d9ef705e8a90414b62534_71_Tl1Cd2Pb1 |
[
"Cd",
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1,
1,
1
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0
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[
0,
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"Sn",
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] | 0 | 2.820385 | pbe | true | 5a318fdc22f3cef34ead8864412c003a_221_Cd3Sn1Pd1 |
[
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1,
1,
1
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[
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"Be",
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] | 1.504444 | 3.280901 | pbe | true | 1c81991dea2d51ffab5d677426cbb1ab_42_Be1Co1Cl1 |
[
"Ba",
"Er",
"Mo",
"O",
"Sr"
] | 20 | A12B3C2D2E | Ba3Er2Mo2O12Sr | Ba3 Sr1 Er2 Mo2 O12 | 5 | [
1,
1,
1
] | 3 | [
[
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[
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[
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0.0008585... | 2 | -0.002124 | pbe | true | be1e141687a68a8e0a56d5703d703a95_1_Ba3Sr1Er2Mo2O12 |
[
"Mn",
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"O",
"Si",
"Ti"
] | 32 | A18B6C6DE | MnNa6O18Si6Ti | Mn1 Na6 O18 Si6 Ti1 | 5 | [
1,
1,
1
] | 3 | [
[
7.34819843,
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] | mp-40374 | [
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... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached":... | [
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] | 2019-10-23 03:19:53 | [
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-... | 4.764 | 2.026342 | pbe | true | dd6332cc2c6e3ac0e775cd598956190c_160_Na6Ti1Mn1Si6O18 |
[
"Mo",
"S",
"Se",
"Te",
"W"
] | 12 | A2BCDE | MoS2SeTeW | Mo2 S4 Se2 Te2 W2 | 5 | [
1,
1,
1
] | 3 | [
[
3.31107952,
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[
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[
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... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": ... | [
"Te",
"Te",
"Mo",
"Mo",
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"W",
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"Se",
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] | 2017-05-17 13:12:35 | [
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] | [] | -0.008 | 3.105082 | pbe | true | f32d4f164d6ec8bd598c0b1914eba5f0_156_Te2Mo2W2Se2S4 |
[
"Mo",
"S",
"Se",
"Te",
"W"
] | 12 | A4B3C2D2E | Mo3S4Se2Te2W | Mo3 S4 Se2 Te2 W1 | 5 | [
1,
1,
1
] | 3 | [
[
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[
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] | mp-1027424 | [
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[
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10.60063221... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": ... | [
"Te",
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"Mo",
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"W",
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"Se",
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] | 2017-05-17 06:10:16 | [
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] | [] | 0.005 | 3.283526 | pbe | true | 1cf9b16433386ddc276cba242acd4168_156_Te2Mo3W1Se2S4 |
[
"H",
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] | 5 | A4B | HRu4 | H1 Ru4 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"H",
"Ru",
"Ru",
"Ru",
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] | 2023-11-16 06:57:59 | [
0.2,
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] | [
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] | -39.833593 | [
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[
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[
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] | -0.000071 | 3.811829 | pbe | true | 9821db915a85500e68b6085761c333ec_221_H1Ru4 |
[
"K",
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"Ru",
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] | 10 | A6B2CD | K2O6RuTl | K2 Tl1 Ru1 O6 | 4 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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] | agm004963873 | [
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... | 0.38089 | 5.451974 | pbe | true | ef7473bfe0d7ddfbf1354a4307f55b37_164_K2Tl1Ru1O6 |
[
"Hf",
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1,
1,
1
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] | 4.380427 | 8.782706 | pbe | true | 5ecc90ec8561c52cefcd6dc169f526e8_123_Hf2Np1Sb1 |
[
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[... | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": nul... | [
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... | 0 | -0.701819 | pbe | true | 1ce903e5a514003d192de08e8badd52d_14_K8Si4S24O84 |
[
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1,
1
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-0.000524... | -0 | 3.205606 | pbe | true | 6bbcaa1f401091c6dc6eb83e1292df58_74_Cs2Hg4 |
[
"Cs",
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1,
1
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... | null | null | pbe | true | 51740855670deb3cabbc4d198b319dd8_164_Cs2Hg7 |
[
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1,
1,
1
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0.00... | 0 | 0 | pbe | true | 91b35abccd04cc75c202af3c04dd00e3_164_Rb3Pm1V2O8 |