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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"H",
"Hf",
"Ni"
] | 4 | A2BC | HHfNi2 | Hf1 Ni2 H1 | 3 | [
1,
1,
1
] | 3 | [
[
2.81674239,
0,
0
],
[
1.4083712,
2.43937047,
0
],
[
1.4083712,
0.81312349,
6.94991396
]
] | agm001986652 | [
[
1.4083725930952165,
0.813124294992255,
4.464065746324197
],
[
4.225112196904783,
2.439369665007745,
2.4858482136758027
],
[
0,
0,
0
],
[
2.8167423949999995,
1.62624698,
3.47495698
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Ni",
"Ni",
"Hf",
"H"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-6.91834,
0,
0
],
[
0,
-6.91834,
0
],
[
0,
0,
-6.7588925
]
] | -23.810974 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00390518
],
[
0,
0,
0.00390518
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 2.228821 | pbe | true | 2bb16483b3f5961e8321d66692fb4f09_166_Hf1Ni2H1 |
[
"H",
"Hf",
"Pd"
] | 8 | A4B3C | H4HfPd3 | Hf1 H4 Pd3 | 3 | [
1,
1,
1
] | 3 | [
[
4.22448663,
0,
0
],
[
0,
4.22448663,
0
],
[
0,
0,
4.22448663
]
] | agm002153484 | [
[
2.112243315,
0,
0
],
[
0,
2.112243315,
0
],
[
0,
0,
2.112243315
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[
2.112243315,
2.112243315,
2.112243315
],
[
0,
0,
0
],
[
0,
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2.112243315
],
[
2.112243315,
0,
2.112243315
],
[
2.112243315,
2.112243315,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"H",
"H",
"H",
"H",
"Hf",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.5,
0.125,
0.375
] | [
[
13.439086,
0,
0
],
[
0,
13.439086,
0
],
[
0,
0,
13.439086
]
] | -40.65912 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.010604 | pbe | true | c4801aa33fa61f25d2322a56fda8fe2c_221_Hf1H4Pd3 |
[
"H",
"Hf",
"Sn"
] | 12 | A3B2C | H2Hf3Sn | Hf6 Sn2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
3.19664389,
0,
0
],
[
0,
7.85718064,
-0.26130351
],
[
-1.59832194,
-2.13103087,
8.09423449
]
] | agm003408121 | [
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1.3753933568330494,
4.088769744901168
],
[
1.671507459248768e-8,
4.934757153463048,
1.0102744919347912
],
[
0.0000016024884910083606,
3.4701872112678664,
6.570535850838609
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[
1.5983235617286198,
4.350756413166951,
3.744161235098831
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[
1.598320347511509,
2.2559625587321337,
1.2623951291613906
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[
1.5983219332849252,
0.7913926165369521,
6.822656488065209
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[
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1.5983235448831286,
7.186259281694569,
2.2661979630498874
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[
2.8878507799129817e-9,
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1.5983219471121488,
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7.639809674040198
],
[
0.000001598473017994302,
1.4824527858333252,
0.1931213059598017
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Sn",
"Sn",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
[
7.3450108,
0,
0
],
[
0,
7.3008013,
-0.06293133
],
[
0,
-0.06293124,
7.132327
]
] | -83.422334 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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],
[
0,
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0.00222809
],
[
0,
-0.00116868,
0.00699089
],
[
0,
0.0017825,
0.00157206
],
[
0,
0.00116868,
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],
[
0,
0.000613,
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],
[
0,
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0.0000545
],
[
0,
0.00223168,
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],
[
0,
0.00427084,
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],
[
0,
-0.00427084,
0.00135625
],
[
0,
-0.00322838,
-0.00512766
],
[
0,
0.00322838,
0.00512766
]
] | 0.000068 | 8.069449 | pbe | true | 5144abf494956d04b3314b0cd1b789ad_12_Hf6Sn2H4 |
[
"H",
"Hg",
"Ta"
] | 4 | A2BC | HHgTa2 | Ta2 Hg1 H1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.19435264,
3.19435264
],
[
3.19435264,
0,
3.19435264
],
[
3.19435264,
3.19435264,
0
]
] | agm002682854 | [
[
0,
0,
0
],
[
3.19435264,
3.19435264,
3.19435264
],
[
1.59717632,
1.59717632,
1.59717632
],
[
4.79152896,
4.79152896,
4.79152896
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"H",
"Hg",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
7.793787,
0,
0
],
[
0,
7.793787,
0
],
[
0,
0,
7.793787
]
] | -23.577919 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.902229 | pbe | true | 0fc7a1658fe6b2956231552d56a3024e_225_Ta2Hg1H1 |
[
"Er",
"Mg",
"Ti"
] | 4 | A2BC | Er2MgTi | Er2 Mg1 Ti1 | 3 | [
1,
1,
1
] | 3 | [
[
3.54294605,
0,
0
],
[
0,
5.35436324,
0
],
[
0,
0,
5.35436324
]
] | agm001214865 | [
[
1.771473025,
2.67718162,
2.67718162
],
[
1.771473025,
0,
0
],
[
0,
0,
2.67718162
],
[
0,
2.67718162,
0
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Mg",
"Ti",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.9324658,
0,
0
],
[
0,
0.8067849,
0
],
[
0,
0,
0.8067849
]
] | -18.022565 | [
0.005,
1.254,
0.3,
0.3
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.396461 | 6.502218 | pbe | true | e6e5cacb2a8410438f9ea7f13a475034_123_Er2Mg1Ti1 |
[
"H",
"Ho",
"Ni"
] | 20 | A3BC | H3HoNi | Ho4 Ni4 H12 | 3 | [
1,
1,
1
] | 3 | [
[
7.02276506,
-0.00001762,
0
],
[
-3.50611927,
5.0638214,
0
],
[
0,
0,
5.17339948
]
] | agm003723217 | [
[
-0.002588142429276983,
3.7847934551520064,
1.2933280382541943
],
[
3.519233932429277,
1.2790103248479934,
3.8800714417458053
],
[
0.007851402429276948,
1.2790191348479933,
3.880027778254194
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[
3.5087943875707235,
3.7847846451520066,
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[
1.7619752390277958,
3.957026967233017,
3.8815182346443824
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[
1.754670550972204,
1.1067768127669833,
1.2918812453556177
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[
5.2660530809722035,
1.106768002766983,
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[
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[
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[
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[
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[
5.274441710819331,
2.3573618799621228,
3.885281675830103
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[
1.7630591808193314,
2.357370689962123,
3.8748175441698964
],
[
1.7535866091806684,
2.7064330900378777,
1.2985819358301032
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"Ni",
"Ni",
"Ni",
"Ni",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-2.578607,
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0
],
[
-0.16909365,
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0
],
[
0,
0,
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]
] | -89.744184 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0001271,
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[
0.0001271,
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],
[
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[
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[
0.00108907,
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[
4.4e-7,
0.00004848,
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[
-4.4e-7,
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0.0000789
],
[
-4.4e-7,
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[
4.4e-7,
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[
-0.0001694,
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],
[
0.0001694,
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0.0001694,
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[
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[
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[
0.0008793,
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],
[
0.0008793,
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0.00161599
],
[
-0.0008793,
0.0008113,
-0.00161599
]
] | 0.000003 | 4.773576 | pbe | true | 16b4097f959f7aa66aa4af4fd5e4e713_14_Ho4Ni4H12 |
[
"H",
"I",
"Nd"
] | 4 | A2BC | HI2Nd | Nd1 H1 I2 | 3 | [
1,
1,
1
] | 3 | [
[
4.13953723,
-0.01120823,
-0.00657885
],
[
-2.06009518,
3.59052948,
0.00657885
],
[
-2.05782996,
-1.19818017,
8.2869739
]
] | agm003625596 | [
[
1.0443979811800879,
1.7869434799082098,
2.5888576437049493
],
[
-1.0281536486586245,
0.5973160245991569,
2.5911896701352837
],
[
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2.989549380745755,
0.4291042398914175
],
[
1.0412441085468265,
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4.751206387057762
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Nd",
"H",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.4996209,
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],
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0.00390616,
1.5040752,
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],
[
0.00418424,
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1.8725715
]
] | -16.149282 | [
0,
0,
0,
0
] | [
[
0.00050092,
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],
[
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0.00050261
],
[
0.00029146,
-0.00016933,
0.00274692
],
[
0.00058038,
-0.00033718,
-0.00278565
]
] | 0 | 0 | pbe | true | e73b935a8f1428819fe8f26336a574e0_160_Nd1H1I2 |
[
"H",
"I",
"Pa"
] | 9 | A6B2C | H2I6Pa | Pa1 H2 I6 | 3 | [
1,
1,
1
] | 3 | [
[
3.6250773,
0.37487319,
1.19728803
],
[
1.08353875,
11.63931604,
2.697432
],
[
2.87025732,
2.05942351,
10.37695497
]
] | agm005759369 | [
[
0,
0,
0
],
[
4.158126573774584,
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],
[
3.4207467962254166,
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5.973575790229398
],
[
1.3645290324652353,
5.155893668868828,
4.412147112503103
],
[
5.516617269439452,
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8.595285786739263
],
[
6.214344337534764,
8.917719071131174,
9.859527887496897
],
[
4.576359438462856,
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10.516704388258834
],
[
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5.6763892132607365
],
[
3.0025139315371434,
9.313617756221138,
3.754970611741166
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Pa",
"H",
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"I",
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"I",
"I"
] | 2023-11-16 06:57:59 | [
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] | 1.004239 | 0.947811 | pbe | true | 973ec0f43dc9da5d7f63000b642bf480_2_Pa1H2I6 |
[
"H",
"I",
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] | 10 | A3BC | H3IPt | H6 Pt2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
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"H",
"H",
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"H",
"H",
"H",
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"Pt",
"I",
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] | 2023-11-16 06:57:59 | [
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] | -0.000005 | 1.721857 | pbe | true | 62885479e4aed77cdb0501a19be4457b_113_H6Pt2I2 |
[
"H",
"I",
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] | 5 | A2B2C | H2IZr2 | Zr2 H2 I1 | 3 | [
1,
1,
1
] | 3 | [
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0,
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0,
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[
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"I",
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"H",
"Zr",
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] | -0 | 4.108631 | pbe | true | f392d5f08ef26b0db24b97485e73c43b_139_Zr2H2I1 |
[
"H",
"In",
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] | 7 | A3B2C2 | H2In2Ti3 | Ti3 In2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
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"Ti",
"Ti",
"Ti",
"In",
"In",
"H",
"H"
] | 2023-11-16 06:57:59 | [
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] | -0 | 4.371339 | pbe | true | ff1b7364fec9feb7023e7c465301f9c7_12_Ti3In2H2 |
[
"H",
"In",
"Ti"
] | 12 | A4BC | HInTi4 | Ti8 In2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
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[
0,
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"Ti",
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"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"In",
"In",
"H",
"H"
] | 2023-11-16 06:57:59 | [
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[
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]
] | 0.000048 | 13.257711 | pbe | true | c686df8af4451c5de690eadb893af39e_63_Ti8In2H2 |
[
"H",
"Ir",
"Lu"
] | 10 | A3BC | H3IrLu | Lu2 H6 Ir2 | 3 | [
1,
1,
1
] | 3 | [
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0,
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[
0,
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"H",
"H",
"H",
"H",
"H",
"H",
"Ir",
"Ir",
"Lu",
"Lu"
] | 2023-11-16 06:57:59 | [
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] | -53.424516 | [
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[
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] | -0 | 0.3823 | pbe | true | 783e586b0ee544725f0b0c4a3bcf3fda_63_Lu2H6Ir2 |
[
"H",
"Ir",
"Mg"
] | 9 | A6B2C | H6Ir2Mg | Mg1 H6 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
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"Mg",
"H",
"H",
"H",
"H",
"H",
"H",
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] | 2023-11-16 06:57:59 | [
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] | -40.147441 | [
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]
] | 0 | 1.287666 | pbe | true | 0003c0f044036ecb7cc12da057846017_8_Mg1H6Ir2 |
[
"H",
"Ir",
"Nd"
] | 10 | A3BC | H3IrNd | Nd2 H6 Ir2 | 3 | [
1,
1,
1
] | 3 | [
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] | agm005849115 | [
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Nd",
"Nd",
"H",
"H",
"H",
"H",
"H",
"H",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
11.318885,
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],
[
0.16180398,
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[
-0.30740523,
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] | -52.75644 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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[
-0.00933318,
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]
] | 0 | 0.115454 | pbe | true | 8bf1ca8597c6729f54b390314b135196_8_Nd2H6Ir2 |
[
"H",
"Ir",
"Pa"
] | 3 | ABC | HIrPa | Pa1 H1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.67643217,
0,
0
],
[
0,
3.83145182,
0
],
[
0,
-1.91572591,
3.31813461
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] | agm001265687 | [
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[
2.4502277410288347,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"H",
"Pa",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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0
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0
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0,
0
]
] | 0.000004 | 3.211496 | pbe | true | b1695c2aaaac4c1c06e7f806623f9d28_187_Pa1H1Ir1 |
[
"H",
"K",
"Sb"
] | 6 | ABC | HKSb | K2 Sb2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
5.74532,
0,
0
],
[
-2.83153306,
5.05445608,
0
],
[
-0.33197766,
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6.58406216
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] | agm002078559 | [
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0.2005408696574001,
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"K",
"K",
"Sb",
"Sb",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
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[
-0.06029339,
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] | -18.38061 | [
0,
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0,
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[
0.01145721,
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] | 0.000001 | 0 | pbe | true | d56c665701d703653f7301e933949eda_1_K2Sb2H2 |
[
"H",
"La",
"Mg"
] | 8 | A2BC | H2LaMg | La2 Mg2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
4.9638431,
0,
0
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[
0,
4.9638431,
0
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[
2.48192155,
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5.5061997
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] | agm002839566 | [
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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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"H",
"H",
"H",
"H",
"Mg",
"Mg",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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0
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[
0,
5.009375,
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[
0,
0,
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] | -27.666904 | [
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0,
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0
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000015 | 7.034039 | pbe | true | 9f1734a9a9e0815bc9420d75ad071a0a_122_La2Mg2H4 |
[
"H",
"La",
"Sc"
] | 4 | A2BC | H2LaSc | La1 Sc1 H2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.0991271,
3.0991271
],
[
3.0991271,
0,
3.0991271
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[
3.0991271,
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0
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] | agm002680231 | [
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[
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[
4.64869065,
4.64869065,
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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": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Sc",
"H",
"H",
"La"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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0
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[
0,
6.5239534,
0
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[
0,
0,
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] | -17.503521 | [
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[
0,
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0
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[
0,
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[
0,
0,
0
]
] | 0.000198 | 5.809145 | pbe | true | 69e0770b73e697a248281cd84cecdc57_225_La1Sc1H2 |
[
"H",
"La",
"Tl"
] | 20 | A6B3C | HLa6Tl3 | La12 Tl6 H2 | 3 | [
1,
1,
1
] | 3 | [
[
5.1043654,
0,
0
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[
0,
10.71705516,
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[
0,
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10.88426254
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] | agm006063815 | [
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[
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[
3.3105404623551222,
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0.8307043193747585
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
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"La",
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"La",
"La",
"La",
"La",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.3
] | [
[
3.370397,
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0
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[
0,
3.317262,
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[
0,
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] | -87.04622 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
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[
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[
0.00063567,
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[
0.00063567,
0.00106908,
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]
] | -0.000096 | 19.112215 | pbe | true | 9639b252d09c6ffa49aa4a15fc5b5b70_63_La12Tl6H2 |
[
"H",
"Li",
"Mg"
] | 10 | A3BC | H3LiMg | Li2 Mg2 H6 | 3 | [
1,
1,
1
] | 3 | [
[
5.24718912,
0.00090133,
0.00061923
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[
2.93565248,
4.34913084,
0.00061923
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[
2.93565248,
1.5606049,
4.05948911
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] | agm003204997 | [
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5.978877292110156,
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6.690434957734221,
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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": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"H",
"H",
"H",
"H",
"H",
"H",
"Li",
"Li",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
8.944081,
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[
-0.08151236,
9.054081,
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[
-0.05600065,
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]
] | -29.953996 | [
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0,
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0,
0,
0,
0,
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0
] | [
[
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[
0.00092313,
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],
[
0.00092313,
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0.00033715
]
] | -0.000006 | 0 | pbe | true | d287fa2200afbb1d2e9a71fde4ed4165_161_Li2Mg2H6 |
[
"H",
"Mg",
"Nd"
] | 7 | A4B2C | HMg2Nd4 | Nd4 Mg2 H1 | 3 | [
1,
1,
1
] | 3 | [
[
4.95592178,
0,
0
],
[
0,
4.95592178,
0
],
[
-2.47796089,
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] | agm001084647 | [
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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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"H",
"Mg",
"Mg",
"Nd",
"Nd",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
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[
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[
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] | -25.632902 | [
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[
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[
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[
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0,
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],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 8.965466 | pbe | true | baf2f8b9f1140156ca03b2c0412ec809_139_Nd4Mg2H1 |
[
"H",
"Mn",
"Ni"
] | 10 | A2B2C | H2Mn2Ni | Mn4 Ni2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
5.33196028,
0,
0
],
[
0,
5.33196028,
0
],
[
0,
0,
2.62821151
]
] | agm002982230 | [
[
0,
0,
0
],
[
2.66598014,
2.66598014,
0
],
[
0.7164817893877804,
3.3824619293877802,
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[
3.3824619293877802,
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[
3.5769968472958933,
0.9110167072958935,
0
],
[
0.9110167072958935,
1.7549634327041064,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"Ni",
"Ni",
"Mn",
"Mn",
"Mn",
"Mn",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
1.0940946,
0,
0
],
[
0,
1.0940946,
0
],
[
0,
0,
0.5764423
]
] | -59.572404 | [
-0.002,
0.002,
-0.007,
0.007,
-0.002,
0.002,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01572756,
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0
],
[
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0
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[
0.01572756,
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[
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[
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[
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0
],
[
-0.00057848,
-0.00057848,
0
],
[
-0.00057848,
0.00057848,
0
]
] | 0.000003 | 6.918217 | pbe | true | c2faf7ca84cf165eb9af31ab6d27f48b_127_Mn4Ni2H4 |
[
"H",
"Mn",
"Ni"
] | 10 | A3BC | HMnNi3 | Mn2 Ni6 H2 | 3 | [
1,
1,
1
] | 3 | [
[
3.60161742,
0.00003815,
0.00005321
],
[
-0.00007208,
5.00670106,
-0.00262533
],
[
-0.00008759,
-0.00912358,
5.02634318
]
] | agm003074621 | [
[
2.2311799083198482,
2.5613229456227438,
0.1789037971262582
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[
0.4303355234624641,
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2.231057519942266,
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[
2.231007521970703,
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[
0.4302893510158515,
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[
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[
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[
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[
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0.13405470653270568
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[
0.43022197693234804,
2.545599148821055,
2.753242502671303
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"H",
"H",
"Mn",
"Mn",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-6.0928125,
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0.25036067
],
[
0.04688595,
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0.12536585
],
[
0.25036106,
0.12536865,
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]
] | -59.220875 | [
0,
0,
-0.013,
-0.014,
-0.002,
0,
-0.002,
-0.002,
-0.002,
0.001
] | [
[
0.00038772,
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[
0.00025803,
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[
0.00325635,
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[
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[
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[
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[
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[
0.00084187,
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[
0.00011118,
0.01756799,
0.00250564
],
[
0.00055492,
-0.00878989,
-0.0199119
]
] | -0.033421 | 10.765003 | pbe | true | ef5edf2a2e144c79e6ec7f63075de49f_6_Mn2Ni6H2 |
[
"H",
"Mn",
"Np"
] | 11 | A8B2C | H8Mn2Np | Np1 Mn2 H8 | 3 | [
1,
1,
1
] | 3 | [
[
4.00642258,
0,
0
],
[
0,
4.00642524,
0
],
[
0,
0,
4.89793738
]
] | agm006029685 | [
[
2.00321129,
2.00321262,
2.44896869
],
[
2.00321129,
0,
0
],
[
0,
2.00321262,
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[
3.142030297767743,
3.1420323838683544,
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[
3.142030297767743,
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[
3.142030297767743,
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[
3.142030297767743,
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[
0.864392282232257,
3.1420323838683544,
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[
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[
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0.9402204022669977
],
[
0.864392282232257,
0.8643928561316461,
3.9577169777330026
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"Np",
"Mn",
"Mn",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
[
16.294851,
0,
0
],
[
0,
16.294872,
0
],
[
0,
0,
16.254963
]
] | -57.682711 | [
3.836,
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-0.899,
0.008,
0.008,
0.008,
0.008,
0.008,
0.008,
0.008,
0.008
] | [
[
0,
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0
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[
0,
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[
0,
0,
0
],
[
-0.0034648,
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[
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[
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[
0.0034648,
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[
0.0034648,
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[
0.0034648,
0.0034648,
-0.00573385
],
[
0.0034648,
0.0034648,
0.00573385
]
] | 2.502304 | 11.154036 | pbe | true | 2dfe18642823dba5bc8eba4793e05fab_123_Np1Mn2H8 |
[
"H",
"Mn",
"Os"
] | 5 | A3BC | HMn3Os | Mn3 H1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
4.78022883,
0,
0
],
[
0,
4.78022883,
0
],
[
0,
0,
4.78022883
]
] | agm002491330 | [
[
2.390114415,
2.390114415,
2.390114415
],
[
0,
2.390114415,
0
],
[
0,
0,
2.390114415
],
[
2.390114415,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"H",
"Mn",
"Mn",
"Mn",
"Os"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
3.4867427,
0,
0
],
[
0,
3.4867427,
0
],
[
0,
0,
3.4867427
]
] | -33.793301 | [
0.063,
3.786,
3.603,
3.8,
-0.333
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 11.783485 | 4.42643 | pbe | true | 0e9d157c5edc350fdd5dc73d56cd4c7d_221_Mn3H1Os1 |
[
"H",
"Mn",
"Pd"
] | 20 | A3BC | HMnPd3 | Mn4 H4 Pd12 | 3 | [
1,
1,
1
] | 3 | [
[
20.30577648,
0,
-1.4543482
],
[
0,
4.72097852,
0
],
[
-7.16341233,
0,
3.16608972
]
] | agm003074712 | [
[
-3.1831636377192964,
2.053087511858505,
2.6660151892292077
],
[
16.325527787719295,
2.6678910081414946,
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],
[
2.5909333827192955,
4.413576771858505,
1.355945290770792
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[
10.551430767280701,
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[
5.694869774440811,
2.744892717131096,
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[
7.447494375559188,
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[
0.876312300559189,
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[
12.266051849440808,
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[
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[
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[
13.266094117981112,
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0.30428959026559615
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[
4.259025489386692,
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[
8.883338660613306,
4.006122192907806,
1.0506781198267683
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[
2.3121565856133066,
3.0753455870921944,
0.1948073598267684
],
[
10.830207564386692,
1.6456329329078054,
1.5169341601732316
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[
11.021213553714272,
3.4618742399138536,
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],
[
2.1211505962857244,
1.259104280086147,
2.3750362214208356
],
[
15.855745001285726,
1.101384979913853,
0.06481726142083545
],
[
-2.713380851285726,
3.6195935400861465,
1.6469242585791644
]
] | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"H",
"H",
"H",
"H",
"Mn",
"Mn",
"Mn",
"Mn",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
10.189358,
0,
-0.16132744
],
[
0,
10.512521,
0
],
[
-0.16132796,
0,
10.411588
]
] | -110.07245 | [
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-0.003,
-0.003,
1.342,
1.342,
1.342,
1.342,
0.082,
0.082,
0.082,
0.082,
0.042,
0.042,
0.042,
0.042,
0.04,
0.04,
0.04,
0.04
] | [
[
0.00153709,
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[
-0.00153709,
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[
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0.00153709,
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[
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0.00585085,
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[
0.00585085,
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[
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[
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[
0.00094799,
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[
0.00094799,
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[
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[
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[
0.00756191,
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[
0.00756191,
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[
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[
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],
[
0.00104301,
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[
0.00104301,
0.00003571,
0.00220073
],
[
-0.00104301,
-0.00003571,
-0.00220073
]
] | 6.226632 | 14.203366 | pbe | true | 3b73a5260bce07bbf4428aa364de4b29_14_Mn4H4Pd12 |
[
"H",
"N",
"Se"
] | 4 | A2BC | H2NSe | H2 Se1 N1 | 3 | [
1,
1,
1
] | 3 | [
[
2.85781409,
-0.09041081,
-0.12730212
],
[
0.24225926,
4.43705067,
0.1550318
],
[
0.95851077,
1.7577047,
4.52653914
]
] | agm002070972 | [
[
1.1117722701439032,
2.6753102127591006,
1.1867924330710153
],
[
3.078091097544647,
3.6523092311125644,
1.9497474525880008
],
[
3.1107875454926757,
1.4770265914722005,
2.960913785428172
],
[
3.0535373847891334,
2.698966548416042,
1.5396415323944328
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"H",
"H",
"Se",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.40199557,
-0.13494474,
-0.07985568
],
[
-0.13494451,
0.29435155,
0.3901257
],
[
-0.07985556,
0.39012566,
0.81850773
]
] | -18.477641 | [
0,
0,
0,
0
] | [
[
-0.00401576,
0.00420143,
0.0004013
],
[
0.00065064,
-0.00397645,
0.00161896
],
[
0.00110008,
0.00145673,
-0.0033027
],
[
0.00226505,
-0.00168171,
0.00128244
]
] | 0 | 1.546098 | pbe | true | f2cc3b6e85ea52b1beca5483f0fe0fb6_1_H2Se1N1 |
[
"H",
"N",
"Ta"
] | 5 | A3BC | H3NTa | Ta1 H3 N1 | 3 | [
1,
1,
1
] | 3 | [
[
3.49170849,
0,
0
],
[
0,
3.49170849,
0
],
[
0,
0,
3.49170849
]
] | agm002493502 | [
[
0,
1.745854245,
0
],
[
0,
0,
1.745854245
],
[
1.745854245,
0,
0
],
[
1.745854245,
1.745854245,
1.745854245
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"H",
"H",
"H",
"N",
"Ta"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
11.01552,
0,
0
],
[
0,
11.01552,
0
],
[
0,
0,
11.01552
]
] | -24.511092 | [
0.023,
0.014,
0.019,
0.639,
-0.153
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
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0
]
] | 0.753725 | 1.78531 | pbe | true | f3675f5d42e8d5276524b0f07dc48311_221_Ta1H3N1 |
[
"H",
"Na",
"Pd"
] | 18 | A5B3C | H3NaPd5 | Na2 H6 Pd10 | 3 | [
1,
1,
1
] | 3 | [
[
5.19396635,
-0.12607846,
2.4886951
],
[
1.69597329,
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2.48869501
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[
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8.401569
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] | agm005964986 | [
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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": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Na",
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"H",
"H",
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
-0.00295544,
0.00031757,
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] | 0.000001 | 7.373676 | pbe | true | cac9f8594fb3bd59017dddab5c021341_12_Na2H6Pd10 |
[
"H",
"Na",
"Pt"
] | 7 | A4B2C | H4Na2Pt | Na2 H4 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.80176004,
0,
0
],
[
0,
3.80176004,
0
],
[
1.90088002,
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5.42139901
]
] | agm001076485 | [
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Na",
"Na",
"Pt",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
[
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0,
0
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[
0,
9.721148,
0
],
[
0,
0,
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]
] | -24.358681 | [
0,
0,
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0,
0,
0,
0
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[
0,
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[
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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 | 0.413675 | pbe | true | cb569b30b48fd0524b93e1eaf4a1388a_139_Na2H4Pt1 |
[
"H",
"Na",
"Rb"
] | 9 | A6B2C | H6Na2Rb | Rb1 Na2 H6 | 3 | [
1,
1,
1
] | 3 | [
[
4.8716763,
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2.81264132
],
[
1.62387972,
4.59302273,
2.81264139
],
[
7.9e-7,
0,
5.62528283
]
] | agm006188409 | [
[
4.8716627358237,
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1.6238940741762997,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Na",
"Na",
"Rb",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] | [
[
6.4372053,
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7.8e-7
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[
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0
],
[
7.8e-7,
0,
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] | -18.424892 | [
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[
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[
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[
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[
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0.01923787,
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0
],
[
-0.01923787,
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0
]
] | -0.000004 | 3.446867 | pbe | true | 3884bf6cae4ad4591e0c48a78fc1d35e_225_Rb1Na2H6 |
[
"H",
"Na",
"Sb"
] | 5 | A2B2C | H2Na2Sb | Na2 Sb1 H2 | 3 | [
1,
1,
1
] | 3 | [
[
4.01975989,
0,
0
],
[
0,
4.01975989,
0
],
[
2.00987994,
2.00987994,
5.33273461
]
] | agm002924083 | [
[
0,
0,
0
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[
4.019759887499999,
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[
2.0098799424999996,
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1.7971525212170174
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[
4.019759906783819,
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3.535582088782983
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] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"H",
"H",
"Na",
"Na"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
3.6642666,
0,
0
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[
0,
3.6642666,
0
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[
0,
0,
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]
] | -12.137322 | [
0,
0,
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0
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[
0,
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[
0,
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[
0,
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[
0,
0,
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[
0,
0,
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]
] | 0 | 2.353609 | pbe | true | b6ffbd4e2c73c12aa371223f9b3d4583_139_Na2Sb1H2 |
[
"H",
"Na",
"Se"
] | 5 | A3BC | HNaSe3 | Na1 H1 Se3 | 3 | [
1,
1,
1
] | 3 | [
[
4.49311945,
0,
0
],
[
0,
4.49311945,
0
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[
0,
0,
4.49311945
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] | agm002495558 | [
[
2.246559725,
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0,
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[
0,
0,
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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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Se",
"Se",
"Se",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
1.88757,
0,
0
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[
0,
1.88757,
0
],
[
0,
0,
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] | -13.791147 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0 | 2.963358 | pbe | true | 4c428cdfb7f657d1e27d07bb87278867_221_Na1H1Se3 |
[
"H",
"Nb",
"Ta"
] | 12 | ABC | HNbTa | Ta4 Nb4 H4 | 3 | [
1,
1,
1
] | 3 | [
[
6.87227325,
0,
0
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[
0,
4.78338006,
0
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[
0,
0,
4.77798426
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] | agm002080884 | [
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[
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[
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[
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[
0.871461562858905,
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
"Ta",
"Ta",
"Ta",
"Ta",
"Nb",
"Nb",
"Nb",
"Nb",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
10.159851,
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0
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[
0,
9.15978,
0
],
[
0,
0,
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] | -102.998189 | [
0,
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0,
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0,
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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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[
-0.00259742,
0,
0
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[
0.00259742,
0,
0
]
] | 0.000006 | 8.674155 | pbe | true | db2482748dec65fa101d1927fe31933a_24_Ta4Nb4H4 |
[
"H",
"Nd",
"Rh"
] | 8 | A5B2C | H5Nd2Rh | Nd2 H5 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
5.10485209,
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0.00000339
],
[
-2.55245623,
4.56001385,
0.03283201
],
[
0.00002213,
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4.20955611
]
] | agm002279729 | [
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0.00015943829343419345,
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[
2.5523327644806817,
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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": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Nd",
"Nd",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.625,
0.25,
0.125
] | [
[
8.683122,
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[
-0.57278156,
9.3478565,
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],
[
0.77895194,
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]
] | -37.740432 | [
0,
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0,
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0
] | [
[
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[
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[
0.00003977,
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[
0.00891248,
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[
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[
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[
-0.00775547,
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0.00730872
],
[
0.00054905,
0.00515079,
0.00420165
]
] | -0.000321 | 4.674115 | pbe | true | d5ab46483b7c5cb9748a873439e7467c_107_Nd2H5Rh1 |
[
"H",
"Nd",
"Zn"
] | 10 | A3BC | H3NdZn | Nd2 Zn2 H6 | 3 | [
1,
1,
1
] | 3 | [
[
3.58482532,
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-1.37348561
],
[
-1.22133129,
5.54624042,
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],
[
0.27425923,
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6.21077745
]
] | agm005838773 | [
[
1.8511207291902345,
3.5817792351616347,
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[
1.0424030098263755,
1.4676297112315675,
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[
0.16602978710050315,
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[
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[
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[
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[
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[
2.608368874013087,
2.6311408475523965,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Nd",
"Nd",
"Zn",
"Zn",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
7.1533566,
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[
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[
0.02718084,
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] | -35.555423 | [
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[
-0.00225675,
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] | 0.000011 | 2.726796 | pbe | true | c2b9c34cb08bfb850d06b2223f6f1e6c_12_Nd2Zn2H6 |
[
"H",
"Ni",
"Ru"
] | 10 | A2B2C | H2Ni2Ru | Ni4 Ru2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
5.80346404,
0
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[
0,
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"Ru",
"Ru",
"H",
"H",
"H",
"H",
"Ni",
"Ni",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
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[
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[
0,
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[
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] | -52.126563 | [
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[
0.00076234,
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[
0.00076234,
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] | -0 | 10.934869 | pbe | true | 48669c207a8eb919fd50730d27e64f43_127_Ni4Ru2H4 |
[
"H",
"Ni",
"Sc"
] | 10 | A3BC | HNi3Sc | Sc2 Ni6 H2 | 3 | [
1,
1,
1
] | 3 | [
[
5.33828108,
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0.00009211
],
[
2.67037557,
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[
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] | agm003078856 | [
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2.265041875914544,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"H",
"H",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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[
0.05629641,
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] | -58.237313 | [
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[
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[
-0.03680145,
0.02636918,
0.00262177
]
] | 0 | 1.204392 | pbe | true | 1b14da0e84339d3ca019d615e5f3f966_194_Sc2Ni6H2 |
[
"H",
"Ni",
"V"
] | 4 | A2BC | H2NiV | V1 Ni1 H2 | 3 | [
1,
1,
1
] | 3 | [
[
2.7618821,
0.00062289,
-0.0007261
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[
1.3816036,
2.40046795,
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],
[
1.38029223,
0.7967273,
4.65733985
]
] | agm003625283 | [
[
1.8549002714833727,
1.785887404274674,
0.9286190432124504
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[
3.2355899156980583,
0.9834391678450554,
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2.7700248543018033
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[
1.8541311795518014,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
"Ni",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
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[
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[
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] | -21.808018 | [
0,
0,
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0
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[
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[
0.00295768,
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[
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[
0.00053161,
0.00141726,
0.00708995
]
] | -0.000016 | 3.139515 | pbe | true | 3e3b4eee1c0aa4616f0816071d688ad9_160_V1Ni1H2 |
[
"H",
"Os",
"Te"
] | 4 | A2BC | HOsTe2 | Te2 H1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.2308729,
3.2308729
],
[
3.2308729,
0,
3.2308729
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[
3.2308729,
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0
]
] | agm002682081 | [
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0,
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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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"H",
"Te",
"Te",
"Os"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.1297948,
0,
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[
0,
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[
0,
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] | -18.542573 | [
0,
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[
0,
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 1.677029 | pbe | true | 9c2696733ee8f3afaf2d2b0ac2f1d844_225_Te2H1Os1 |
[
"H",
"P",
"Rb"
] | 11 | A8B2C | H8P2Rb | Rb1 P2 H8 | 3 | [
1,
1,
1
] | 3 | [
[
6.95024972,
0.3910893,
-1.38613168
],
[
-0.61791355,
3.63930954,
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[
-0.70766964,
0.32629434,
5.10911888
]
] | agm005924359 | [
[
0,
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[
1.481250295425811,
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[
4.14341623457419,
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[
5.694750822300843,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Rb",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
[
8.9439535,
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[
0.27762794,
7.9499555,
0.0033356
],
[
0.17661913,
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7.854094
]
] | -37.674459 | [
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0,
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[
0,
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[
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[
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[
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[
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[
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[
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[
0.00179992,
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[
-0.00179992,
0.00081709,
0.00197242
]
] | -0 | 1.212701 | pbe | true | 6021542f09111a83b657b10ccdd00d42_12_Rb1P2H8 |
[
"H",
"Pa",
"Tm"
] | 5 | A3BC | H3PaTm | Tm1 Pa1 H3 | 3 | [
1,
1,
1
] | 3 | [
[
4.11451587,
0,
0
],
[
0,
4.11451587,
0
],
[
0,
0,
4.11451587
]
] | agm001105479 | [
[
0,
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0
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[
0,
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[
2.057257935,
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0
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[
0,
0,
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],
[
2.057257935,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"H",
"H",
"H",
"Pa",
"Tm"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
8.542462,
0,
0
],
[
0,
8.542462,
0
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[
0,
0,
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] | -24.471803 | [
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0
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[
0,
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[
0,
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000005 | 3.652028 | pbe | true | 5fa4848934301b428904c2e611e02279_221_Tm1Pa1H3 |
[
"H",
"Pb",
"Pu"
] | 4 | A2BC | HPbPu2 | Pu2 H1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.51135741,
0,
0
],
[
1.7556787,
3.04092472,
0
],
[
1.7556787,
1.01364157,
6.78248047
]
] | agm005113325 | [
[
1.7556786825690527,
1.013641559989424,
6.526429013369412
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[
1.755678702803374,
1.0136415728033739,
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[
3.511357422406787,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Pu",
"Pu",
"H",
"Pb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
10.429639,
0,
0
],
[
0,
10.429639,
0
],
[
0,
0,
10.538609
]
] | -36.008554 | [
-2.505,
3.052,
0.019,
0.021
] | [
[
0,
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0.01725888
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[
0,
0,
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],
[
0,
0,
0.00522195
],
[
0,
0,
-0.01083745
]
] | 0.676606 | 8.1705 | pbe | true | ac2b3115389071adeb8e48676b52dac7_160_Pu2H1Pb1 |
[
"H",
"Pb",
"Y"
] | 12 | ABC | HPbY | Y4 H4 Pb4 | 3 | [
1,
1,
1
] | 3 | [
[
6.33891627,
-0.23783794,
0
],
[
-2.01977795,
6.01322903,
0
],
[
0,
0,
6.79844143
]
] | agm001019142 | [
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4.6006532355013565,
0
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[
4.450072463742119,
1.1747378544986433,
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4.048412966257882,
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"Y",
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"H",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 4.764432 | pbe | true | 2d38c8d99c66ed4a60590b617d79a2ac_64_Y4H4Pb4 |
[
"H",
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1,
1
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] | -0.000005 | 5.846574 | pbe | true | 450297c97163ab624438c7b369f84604_147_Sb1H6Pd8 |
[
"H",
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1,
1,
1
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"Pd",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 5.948391 | pbe | true | 43ac5fac1ccdf815f79ede185964fcdc_12_Sn5H2Pd12 |
[
"H",
"Pd",
"Tm"
] | 11 | A8B2C | H2Pd8Tm | Tm1 H2 Pd8 | 3 | [
1,
1,
1
] | 3 | [
[
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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": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"H",
"H",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
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[
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[
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] | -54.995955 | [
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[
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]
] | 0 | 7.259357 | pbe | true | 3da8ec81ea5bbbe699b026a3632d7f70_12_Tm1H2Pd8 |
[
"H",
"Pt",
"U"
] | 5 | A3BC | H3PtU | U1 H3 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.74148227,
0,
0
],
[
0,
3.74148227,
0
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[
0,
0,
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] | agm001163073 | [
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"H",
"H",
"H",
"U",
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] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
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[
0,
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[
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] | -28.261622 | [
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[
0,
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[
0,
0,
0
]
] | 3.650566 | 2.608435 | pbe | true | 1908d045590e9179f83e30792682ef0d_221_U1H3Pt1 |
[
"H",
"Re",
"Zn"
] | 5 | A3BC | HReZn3 | Zn3 Re1 H1 | 3 | [
1,
1,
1
] | 3 | [
[
3.90394127,
0,
0
],
[
0,
3.90394127,
0
],
[
0,
0,
3.90394127
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] | agm002488911 | [
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[
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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": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Re",
"Zn",
"Zn",
"Zn",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
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[
0,
9.813084,
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[
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] | -17.520845 | [
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[
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[
0,
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[
0,
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[
0,
0,
0
]
] | 0 | 0.230606 | pbe | true | f934639207dac2b37588086d344846c1_221_Zn3Re1H1 |
[
"H",
"Ru",
"Te"
] | 5 | A3BC | HRuTe3 | Te3 Ru1 H1 | 3 | [
1,
1,
1
] | 3 | [
[
4.5733641,
0,
0
],
[
0,
4.5733641,
0
],
[
0,
0,
4.5733641
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] | agm002488723 | [
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[
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[
0,
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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": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Ru",
"Te",
"Te",
"Te",
"H"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.4959297,
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0
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[
0,
3.4959297,
0
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[
0,
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] | -17.240705 | [
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] | [
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 2.799369 | pbe | true | 078fa0a3073a6239f2112b770a9cfb54_221_Te3Ru1H1 |
[
"H",
"Sb",
"Sm"
] | 10 | A2B2C | H2SbSm2 | Sm4 Sb2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
6.03783667,
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[
-2.28281788,
5.59520964,
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],
[
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] | agm003388297 | [
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[
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[
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[
2.4501143358410618,
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4.22160066
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[
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[
0.5727817991394819,
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2.8907205107577747
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[
1.3058204251857934,
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[
1.3086634208605181,
4.075559733339276,
2.7380803692422253
],
[
0.5756247948142061,
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5.565270589242226
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Sb",
"Sb",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
4.3136816,
0.5219061,
0.0015679
],
[
0.5219061,
4.6901097,
0.00223217
],
[
0.00156795,
0.00223223,
3.8858373
]
] | -48.191072 | [
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0,
0,
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0,
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0,
0
] | [
[
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[
0.00015744,
-0.00028895,
0.00064114
],
[
-0.00032523,
0.00005008,
0.00064114
]
] | 0 | 3.77196 | pbe | true | 61f76a599ec246e460735cee21ef0c7d_70_Sm4Sb2H4 |
[
"H",
"Sb",
"Sr"
] | 8 | A2BC | HSbSr2 | Sr4 Sb2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
6.33932815,
0,
0
],
[
0,
6.33932815,
0
],
[
3.16966407,
3.16966407,
7.03602289
]
] | agm002835773 | [
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0,
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3.169664075,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sb",
"Sb",
"H",
"H",
"Sr",
"Sr",
"Sr",
"Sr"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
1.8197106,
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[
0,
1.8197106,
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[
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]
] | -25.807165 | [
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[
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[
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[
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0,
0
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[
0,
-0.00214443,
0
],
[
0,
0.00214443,
0
]
] | 0 | 0 | pbe | true | 1a4c347eb03244301f5e8629ec7e35f8_122_Sr4Sb2H2 |
[
"H",
"Sc",
"Se"
] | 8 | A2BC | HSc2Se | Sc4 H2 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
6.33732474,
0,
0
],
[
0,
6.33732474,
0
],
[
3.16866237,
3.16866237,
3.17274873
]
] | agm002837202 | [
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2.1107014562484747,
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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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Sc",
"Sc",
"H",
"H",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
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[
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[
0,
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[
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]
] | -46.472638 | [
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[
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 1.723031 | pbe | true | 988226ec9f5710c751175b6410e02b24_122_Sc4H2Se2 |
[
"H",
"Sn",
"Th"
] | 7 | A4B2C | HSn2Th4 | Th4 Sn2 H1 | 3 | [
1,
1,
1
] | 3 | [
[
4.64446561,
0,
0
],
[
0,
4.64446561,
0
],
[
2.3222328,
2.3222328,
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]
] | agm001082324 | [
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0,
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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": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"H",
"Sn",
"Sn",
"Th",
"Th",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
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0,
0
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[
0,
2.6215894,
0
],
[
0,
0,
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]
] | -44.007317 | [
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0,
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[
0,
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[
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7.3e-7
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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 | 4.664035 | pbe | true | 4bd227898b66a6939a7720af15b328bb_139_Th4Sn2H1 |
[
"H",
"Sn",
"Tm"
] | 3 | ABC | HSnTm | Tm1 Sn1 H1 | 3 | [
1,
1,
1
] | 3 | [
[
5.05188335,
0,
0
],
[
0,
3.56898315,
0
],
[
0,
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3.09083007
]
] | agm001263638 | [
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[
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1.7844915945115827,
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],
[
3.3683258956526094,
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"H",
"Tm",
"Sn"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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[
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] | -13.668268 | [
0,
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[
0.00158572,
0,
0
],
[
-0.00128113,
0,
0
],
[
-0.00030459,
0,
0
]
] | 0 | 0.643891 | pbe | true | b389003e1c37726e00c676210fcf9373_187_Tm1Sn1H1 |
[
"H",
"Ta",
"Ti"
] | 15 | A8B6C | H8TaTi6 | Ta1 Ti6 H8 | 3 | [
1,
1,
1
] | 3 | [
[
5.17811403,
-0.37558353,
-0.38787518
],
[
-0.53689397,
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[
-0.53689399,
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]
] | agm003700272 | [
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[
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[
4.380280954830587,
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
"Ta",
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"Ti",
"Ti",
"Ti",
"Ti",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.5333333333333333,
0.06666666666666667,
0.4
] | [
[
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[
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],
[
-0.01174546,
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]
] | -90.168348 | [
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0,
0,
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0,
0,
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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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[
0.00092902,
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]
] | 0.000223 | 11.837499 | pbe | true | e1bb04f09bdf2a33965c00b9b3b31344_148_Ta1Ti6H8 |
[
"H",
"Tc",
"Y"
] | 8 | A2BC | H2TcY | Y2 Tc2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
4.29074104,
0,
0
],
[
0,
4.29074104,
0
],
[
2.14537052,
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5.27783208
]
] | agm002835328 | [
[
2.14537052,
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0
],
[
2.14537052,
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[
3.638092253240038,
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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": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"H",
"H",
"H",
"H",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
10.057738,
0,
0
],
[
0,
10.057738,
0
],
[
0,
0,
12.474021
]
] | -48.058432 | [
0,
0,
0,
0,
0,
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] | [
[
0,
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[
0,
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[
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[
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[
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[
0,
-0.00056347,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.223951 | pbe | true | 986d99c12ff7ecd07334116e6d9aaa50_122_Y2Tc2H4 |
[
"H",
"V",
"Zn"
] | 6 | ABC | HVZn | V2 Zn2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
4.83837245,
0.00479074,
-0.01330095
],
[
-0.66743048,
4.86622592,
0.01217889
],
[
0.56696479,
0.21662308,
2.63329526
]
] | agm003082041 | [
[
2.314776353988707,
0.5508871466793949,
2.044355208011782
],
[
2.4231304060112926,
4.536752593320604,
0.587817991988218
],
[
1.407601452173701,
2.1885740231952373,
2.3509406890280293
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[
3.3303053078262983,
2.8990657168047624,
0.28123251097197094
],
[
0.6467694094357921,
4.429976416561806,
0.9583070566483707
],
[
4.091137350564208,
0.657663323438194,
1.6738661433516295
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"H",
"H",
"Zn",
"Zn",
"V",
"V"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
9.810325,
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],
[
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10.756835,
0.28130758
],
[
-0.14729838,
0.28130794,
10.398066
]
] | -27.445549 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00235373,
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],
[
0.00235373,
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[
0.0013161,
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],
[
-0.0013161,
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0.00878963
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[
0.00536811,
0.00155314,
-0.0045905
],
[
-0.00536811,
-0.00155314,
0.0045905
]
] | 0.000001 | 2.361419 | pbe | true | a8a44bb3f8d49850d4061df7fa61b780_2_V2Zn2H2 |
[
"Ba",
"Pt",
"Th"
] | 3 | ABC | BaPtTh | Ba1 Pt1 Th1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.572772,
3.572772
],
[
3.572772,
0,
3.572772
],
[
3.572772,
3.572772,
0
]
] | oqmd-5383010 | [
[
3.5727699999999984,
3.5727699999999984,
3.5727699999999984
],
[
0,
0,
0
],
[
1.7863900000000026,
1.7863900000000026,
1.7863900000000026
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}] | [
"Ba",
"Pt",
"Th"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.27284843,
0,
0
],
[
0,
1.27284843,
0
],
[
0,
0,
1.27284843
]
] | -15.0659 | [
0,
0,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001084 | null | pbe | true | 252a71c7808bebaf1d7bb2d61e989b91_216_Ba1Th1Pt1 |
[
"Hf",
"Hg",
"I"
] | 5 | A3BC | HfHg3I | Hf1 Hg3 I1 | 3 | [
1,
1,
1
] | 3 | [
[
6.32167623,
0,
0
],
[
0,
6.32167623,
0
],
[
0,
0,
6.32167623
]
] | agm002498008 | [
[
0,
0,
0
],
[
3.160838115,
3.160838115,
3.160838115
],
[
0,
3.160838115,
0
],
[
0,
0,
3.160838115
],
[
3.160838115,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Hf",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
1.9250233,
0,
0
],
[
0,
1.9250233,
0
],
[
0,
0,
1.9250233
]
] | -5.991841 | [
-0.04,
1.166,
-0.01,
0,
-0.028
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.65398 | 6.553481 | pbe | true | 1c93db8645f54b583b442ab4ab4f64b6_221_Hf1Hg3I1 |
[
"Hf",
"Hg",
"Mn"
] | 4 | A2BC | Hf2HgMn | Hf2 Mn1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.42630483,
0,
0
],
[
0,
4.65723526,
0
],
[
0,
0,
4.65723526
]
] | agm001245442 | [
[
1.713152415,
2.32861763,
2.32861763
],
[
0,
0,
2.32861763
],
[
0,
2.32861763,
0
],
[
1.713152415,
0,
0
]
] | [{"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": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"Mn",
"Hf",
"Hf",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.461063,
0,
0
],
[
0,
3.8231308,
0
],
[
0,
0,
3.8231308
]
] | -29.057489 | [
-0.022,
0.005,
0.005,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.007599 | 4.405701 | pbe | true | 4280271a32b13a9869a53f4c099a8ccb_123_Hf2Mn1Hg1 |
[
"Hf",
"Hg",
"Mn"
] | 10 | A6B3C | Hf6Hg3Mn | Hf6 Mn1 Hg3 | 3 | [
1,
1,
1
] | 3 | [
[
7.16464453,
-1.2650138,
-0.89363351
],
[
2.38396882,
5.37905383,
0.14229022
],
[
2.38396882,
1.9317586,
5.02222812
]
] | agm003580823 | [
[
4.077595143057021,
1.4415313609350184,
2.789455065078052
],
[
7.85498702694298,
2.934973916361342,
3.8444556604663096
],
[
7.85498702694298,
4.604267269064981,
1.4814297649219477
],
[
4.077595143057021,
3.1108247136386575,
0.4264291695336904
],
[
3.7604979616931766,
4.52471423568393,
3.1963574331797915
],
[
8.172084208306824,
1.5210843943160701,
1.074527396820209
],
[
5.966291085,
3.022899315,
2.135442415
],
[
2.8196061406539448,
0.5314513707000734,
0.3754289111313914
],
[
9.112976029346056,
5.514347259299926,
3.8954559188686084
],
[
0,
0,
0
]
] | [{"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": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Mn",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.6,
0.3,
0.1
] | [
[
3.530425,
0.00788764,
0.005572
],
[
0.00788767,
3.3147218,
-0.07252002
],
[
0.00557202,
-0.07252002,
3.3661504
]
] | -67.503675 | [
0,
0,
0,
0,
0,
0,
0.002,
0,
0,
0
] | [
[
0.00205657,
-0.00254458,
-0.00298913
],
[
-0.00205657,
0.00366765,
0.00139932
],
[
-0.00205657,
0.00254458,
0.00298913
],
[
0.00205657,
-0.00366765,
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],
[
0.00589529,
0.00110266,
0.00077895
],
[
-0.00589529,
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-0.00077895
],
[
0,
0,
0
],
[
0.00179847,
0.00096445,
0.00068131
],
[
-0.00179847,
-0.00096445,
-0.00068131
],
[
0,
0,
0
]
] | 0.000118 | 9.377159 | pbe | true | 0408a20209d38dd8c8586c78b26144fc_12_Hf6Mn1Hg3 |
[
"Hf",
"I",
"Li"
] | 10 | A2B2C | Hf2I2Li | Li2 Hf4 I4 | 3 | [
1,
1,
1
] | 3 | [
[
8.22459349,
0,
0
],
[
0,
8.22459349,
0
],
[
0,
0,
3.5390929
]
] | agm002990740 | [
[
1.245254446865638,
5.357551191865639,
1.76954645
],
[
5.357551191865639,
6.979339043134361,
1.76954645
],
[
6.979339043134361,
2.867042298134362,
1.76954645
],
[
2.867042298134362,
1.245254446865638,
1.76954645
],
[
2.930122133840875,
7.042418878840875,
0
],
[
7.042418878840875,
5.294471356159125,
0
],
[
5.294471356159125,
1.1821746111591247,
0
],
[
1.1821746111591247,
2.930122133840875,
0
],
[
0,
0,
0
],
[
4.112296745,
4.112296745,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"I",
"Hf",
"Hf",
"Hf",
"Hf",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.02635808,
0,
0
],
[
0,
0.02635808,
0
],
[
0,
0,
0.6654863
]
] | -45.737765 | [
0,
0,
0,
0,
0,
0,
-0.001,
0.001,
0,
0
] | [
[
0.00104183,
0.00104183,
0
],
[
0.00104183,
-0.00104183,
0
],
[
-0.00104183,
-0.00104183,
0
],
[
-0.00104183,
0.00104183,
0
],
[
-0.01054019,
-0.01054019,
0
],
[
-0.01054019,
0.01054019,
0
],
[
0.01054019,
0.01054019,
0
],
[
0.01054019,
-0.01054019,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 | 14.002533 | pbe | true | 92d1c84aa3042d55a78711fd2fb6fbae_127_Li2Hf4I4 |
[
"Hf",
"Hg",
"Zr"
] | 8 | A2BC | Hf2HgZr | Hf4 Zr2 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
3.26213701,
-0.39705302,
0
],
[
1.16730496,
9.59380903,
0
],
[
1.63106851,
-0.19852651,
5.62256632
]
] | agm003631277 | [
[
2.236725148169363,
4.7785260090353185,
1.4732072285338185
],
[
2.7763693044508058,
9.215134515964682,
1.4732072285338185
],
[
3.8237853318306376,
4.219703490964681,
4.149359091466182
],
[
3.284141175549194,
-0.2169050159646812,
4.149359091466182
],
[
3.5539632342042213,
2.0013992394852647,
0.5790192451954792
],
[
2.5065472457957787,
6.996830260514734,
5.043547074804521
],
[
1.9228947477855358,
2.1999257474999996,
3.132372066898178
],
[
4.137615732214464,
6.7983037525,
2.4901942531018224
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Zr",
"Zr",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.705568,
0.0078477,
0
],
[
0.00784791,
4.575183,
0
],
[
0,
0,
4.338411
]
] | -57.527189 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00077755,
-0.00216104,
0.00281691
],
[
0.00077755,
0.00216104,
0.00281691
],
[
0.00077755,
0.00216104,
-0.00281691
],
[
-0.00077755,
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-0.00281691
],
[
0,
0,
0.0017159
],
[
0,
0,
-0.0017159
],
[
0,
0,
-0.00037889
],
[
0,
0,
0.00037889
]
] | 0.000007 | 10.914588 | pbe | true | d7ed26a21ce0bc3592c335ac57d8df63_63_Hf4Zr2Hg2 |
[
"Hf",
"I",
"Mn"
] | 5 | A3BC | HfIMn3 | Hf1 Mn3 I1 | 3 | [
1,
1,
1
] | 3 | [
[
4.70563643,
0,
0
],
[
0,
4.70563643,
0
],
[
0,
0,
4.70563643
]
] | agm002526167 | [
[
0,
0,
0
],
[
0,
2.352818215,
0
],
[
0,
0,
2.352818215
],
[
2.352818215,
0,
0
],
[
2.352818215,
2.352818215,
2.352818215
]
] | [{"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": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Mn",
"Mn",
"Mn",
"Hf"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-0.8978006,
0,
0
],
[
0,
-0.8978006,
0
],
[
0,
0,
-0.8978006
]
] | -32.434443 | [
-0.096,
2.868,
2.749,
2.874,
-0.79
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.205984 | 5.898618 | pbe | true | ac59d723a4af1c94d662241f5b8b5389_221_Hf1Mn3I1 |
[
"Hf",
"I",
"Te"
] | 6 | ABC | HfITe | Hf2 Te2 I2 | 3 | [
1,
1,
1
] | 3 | [
[
3.88823813,
-0.03022391,
-0.48205755
],
[
-1.94972648,
3.39853499,
-0.01462322
],
[
-0.03517478,
-0.02390281,
15.15324991
]
] | agm005684613 | [
[
1.480964259298801,
3.0800014394544064,
11.214961520588258
],
[
0.4223726107011989,
0.26440683054559355,
3.441607619411742
],
[
-0.2468169941095489,
2.0978017826652393,
13.263259123167774
],
[
2.150153864109548,
1.2466064873347609,
1.393310016832225
],
[
0.6571054891378315,
2.6650844295747893,
5.185656390942872
],
[
1.2462313808621688,
0.6793238404252105,
9.470912749057128
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Hf",
"Hf",
"Te",
"Te",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.9707812,
0.00273072,
-0.01218834
],
[
0.00273073,
0.977453,
0.00254839
],
[
-0.01218832,
0.00254837,
0.94836175
]
] | -33.509932 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00052945,
0.00033166,
0.00018279
],
[
0.00052945,
-0.00033166,
-0.00018279
],
[
-0.00190305,
-0.00023104,
-0.00899429
],
[
0.00190305,
0.00023104,
0.00899429
],
[
-0.0000854,
-0.00052238,
-0.00387594
],
[
0.0000854,
0.00052238,
0.00387594
]
] | -0.000002 | 4.01678 | pbe | true | 6eb8f1f5f76bd6ed70bd3d422bada9ac_12_Hf2Te2I2 |
[
"Hf",
"In",
"Pd"
] | 4 | A2BC | HfIn2Pd | Hf1 In2 Pd1 | 3 | [
1,
1,
1
] | 3 | [
[
3.20553583,
0,
0
],
[
0,
3.20553583,
0
],
[
0,
0,
7.70733552
]
] | agm001148323 | [
[
1.602767915,
1.602767915,
3.85366776
],
[
1.602767915,
1.602767915,
0
],
[
0,
0,
5.9821659236413245
],
[
0,
0,
1.725169596358675
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Hf",
"Pd",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.640561,
0,
0
],
[
0,
5.640561,
0
],
[
0,
0,
6.1509504
]
] | -22.016292 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00735041
],
[
0,
0,
-0.00735041
]
] | -0 | 1.692627 | pbe | true | ca960e79f94fdfbe1f5816a8610aeda5_123_Hf1In2Pd1 |
[
"Hf",
"In",
"Ti"
] | 4 | A2BC | Hf2InTi | Hf2 Ti1 In1 | 3 | [
1,
1,
1
] | 3 | [
[
4.33590305,
0,
0
],
[
0,
4.35015289,
0
],
[
0,
0,
4.35015289
]
] | agm001228900 | [
[
2.167951525,
0,
0
],
[
0,
0,
2.175076445
],
[
0,
2.175076445,
0
],
[
2.167951525,
2.175076445,
2.175076445
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Hf",
"Hf",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.754411,
0,
0
],
[
0,
4.4661117,
0
],
[
0,
0,
4.4661117
]
] | -31.001259 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000203 | 3.271253 | pbe | true | b32614aef16bda6fafeab40e1b0f2c9c_123_Hf2Ti1In1 |
[
"Hf",
"In",
"Zn"
] | 12 | A3B2C | Hf2In3Zn | Hf4 Zn2 In6 | 3 | [
1,
1,
1
] | 3 | [
[
5.73070885,
-0.00023111,
0
],
[
-2.86555457,
4.96282389,
0
],
[
0,
0,
8.76874995
]
] | agm002360658 | [
[
0,
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4.384374975
],
[
0,
0,
0
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[
2.8652935841133367,
1.65411716524575,
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[
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[
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[
1.464490925763258,
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2.1921874875
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1.4006633542367424,
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[
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1.6910143292120146,
6.5765624625
],
[
4.266141272774976,
0.8453373750319,
2.1921874875
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Hf",
"Hf",
"Hf",
"Hf",
"In",
"In",
"In",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
[
3.9280517,
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0
],
[
0.03756117,
3.9714236,
0
],
[
0,
0,
3.787293
]
] | -58.504973 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0
] | [
[
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[
0,
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[
0.00006118,
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[
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[
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[
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0.00015091,
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[
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0.00157014,
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0
],
[
-0.00015091,
-0.00190017,
0
],
[
0.00143883,
-0.00083071,
0
]
] | -0.000028 | 7.178619 | pbe | true | 583db3447af49c9aadfa5586bdf55600_194_Hf4Zn2In6 |
[
"Hf",
"K",
"Mg"
] | 4 | A2BC | HfK2Mg | K2 Hf1 Mg1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.26661593,
4.26661593
],
[
4.26661593,
0,
4.26661593
],
[
4.26661593,
4.26661593,
0
]
] | agm002696778 | [
[
2.133307965,
2.133307965,
2.133307965
],
[
6.399923895000001,
6.399923895000001,
6.399923895000001
],
[
4.26661593,
4.26661593,
4.26661593
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"K",
"K",
"Hf",
"Mg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.30355343,
0,
0
],
[
0,
0.30355343,
0
],
[
0,
0,
0.30355343
]
] | -9.049864 | [
0.018,
0.018,
1.004,
-0.003
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.99252 | 4.056739 | pbe | true | 3926481e8c48a79e4595de6e7534fc37_225_K2Hf1Mg1 |
[
"Hf",
"K",
"O"
] | 10 | A3BC | HfKO3 | K2 Hf2 O6 | 3 | [
1,
1,
1
] | 3 | [
[
1.77270389,
-7.79257051,
0
],
[
1.77270389,
7.79257051,
0
],
[
0,
0,
5.36882043
]
] | agm003128311 | [
[
1.77270389,
4.986065175373376,
1.3422051075
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[
1.77270389,
-4.986065175373375,
4.0266153225000005
],
[
1.77270389,
0.674132157791896,
1.3422051075
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[
1.77270389,
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],
[
0.7235932468572791,
2.45598842184766,
1.3422051075
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[
2.821814533142721,
2.455988421847661,
1.3422051075
],
[
0.7235932468572791,
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4.0266153225000005
],
[
2.821814533142721,
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4.0266153225000005
],
[
0,
0,
0
],
[
0,
0,
2.684410215
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"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"]}] | [
"K",
"K",
"Hf",
"Hf",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-1.6844558,
0,
0
],
[
0,
2.0767217,
0
],
[
0,
0,
2.625418
]
] | -69.004161 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00049566,
0
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[
0,
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0
],
[
0,
0.0141326,
0
],
[
0,
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0
],
[
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0.00911696,
0
],
[
0.00834994,
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0
],
[
-0.00834994,
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0
],
[
0.00834994,
-0.00911696,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.078991 | pbe | true | 8350a07172ef4f616e333a7d8d0db48c_63_K2Hf2O6 |
[
"Hf",
"La",
"Mn"
] | 10 | A2B2C | HfLa2Mn2 | La4 Hf2 Mn4 | 3 | [
1,
1,
1
] | 3 | [
[
7.02805158,
0,
0
],
[
0,
7.02805158,
0
],
[
0,
0,
4.69558047
]
] | agm002996601 | [
[
2.74911641084714,
6.26314220084714,
0
],
[
6.26314220084714,
4.278935169152859,
0
],
[
4.278935169152859,
0.7649093791528595,
0
],
[
0.7649093791528595,
2.74911641084714,
0
],
[
0,
0,
0
],
[
3.51402579,
3.51402579,
0
],
[
1.307439680309928,
4.821465470309928,
2.347790235
],
[
4.821465470309928,
5.720611899690072,
2.347790235
],
[
5.720611899690072,
2.206586109690072,
2.347790235
],
[
2.206586109690072,
1.307439680309928,
2.347790235
]
] | [{"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": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Hf",
"Hf",
"La",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
1.9497348,
0,
0
],
[
0,
1.9497348,
0
],
[
0,
0,
1.3495417
]
] | -73.046579 | [
1.726,
1.731,
1.726,
1.731,
-0.148,
-0.148,
-0.118,
-0.11,
-0.118,
-0.11
] | [
[
-0.00356661,
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0
],
[
-0.00356661,
0.00356661,
0
],
[
0.00356661,
0.00356661,
0
],
[
0.00356661,
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0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0.00356241,
0.00356241,
0
],
[
0.00356241,
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0
],
[
-0.00356241,
-0.00356241,
0
],
[
-0.00356241,
0.00356241,
0
]
] | 6.155319 | 13.347962 | pbe | true | a84b5f26b3902c0efce99c8ec1b00af9_127_La4Hf2Mn4 |
[
"Hf",
"Li",
"Mg"
] | 7 | A3B2C2 | Hf3Li2Mg2 | Li2 Hf3 Mg2 | 3 | [
1,
1,
1
] | 3 | [
[
3.10947293,
0,
-0.37517776
],
[
0,
3.08387691,
0
],
[
0.36241359,
9.8e-7,
16.07691823
]
] | agm005561202 | [
[
1.1026065407866157,
1.5419390186261652,
9.1384101560994
],
[
2.369279979213384,
1.5419388713738347,
6.5633303139006
],
[
1.6525440458338725,
1.54193929973991,
13.696276168448325
],
[
1.8193424741661277,
1.54193859026009,
2.0054643015516747
],
[
0,
0,
0
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[
0.553214674037297,
3.0838771927905344,
4.58505318706194
],
[
2.918671845962703,
6.972094653999999e-7,
11.11668728293806
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Li",
"Li",
"Hf",
"Hf",
"Hf",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
[
0.7999129,
1e-8,
0.01705616
],
[
1e-8,
0.5189891,
6e-8
],
[
0.01705616,
6e-8,
0.9392159
]
] | -36.690489 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00008787,
0,
-0.00072823
],
[
0.00008787,
0,
0.00072823
],
[
0.00000719,
0,
0.00005962
],
[
-0.00000719,
0,
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[
0,
0,
0
],
[
-0.00202876,
0,
-0.01681435
],
[
0.00202876,
0,
0.01681435
]
] | -0 | 5.187785 | pbe | true | 1347ab25d5295e6f4af83e176b76c9c4_65_Li2Hf3Mg2 |
[
"Hf",
"Lu",
"Te"
] | 4 | A2BC | HfLu2Te | Lu2 Hf1 Te1 | 3 | [
1,
1,
1
] | 3 | [
[
3.5924942,
0,
0
],
[
1.7962471,
3.11119124,
0
],
[
1.7962471,
1.03706375,
10.36660971
]
] | agm001981095 | [
[
3.5924942,
2.074127495,
5.183304855
],
[
1.7962488962471,
1.037064786085505,
7.324294530883734
],
[
5.3887395037529,
3.111190203914495,
3.0423151791162666
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Te",
"Lu",
"Lu",
"Hf"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.1275994,
0,
0
],
[
0,
1.1275994,
0
],
[
0,
0,
1.4387821
]
] | -21.616114 | [
0.002,
-0.143,
-0.143,
-0.542
] | [
[
0,
0,
0
],
[
0,
0,
-0.00207936
],
[
0,
0,
0.00207936
],
[
0,
0,
0
]
] | -1.088639 | 3.128686 | pbe | true | f22bed172bd2afb650b447bbf002189f_166_Lu2Hf1Te1 |
[
"Hf",
"Mg",
"Pd"
] | 5 | A2B2C | HfMg2Pd2 | Hf1 Mg2 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
3.18240281,
0,
0
],
[
0,
3.20907475,
0.6080373
],
[
0,
-0.15189202,
9.57402758
]
] | agm005864017 | [
[
0,
0,
0
],
[
0,
0.46865181699973985,
6.298947419704297
],
[
0,
2.58853091300026,
3.883117460295702
],
[
1.591201405,
1.296843146533436,
1.9279630349990893
],
[
1.591201405,
1.7603395834665643,
8.25410184500091
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Hf",
"Mg",
"Mg",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
5.9460516,
0,
0
],
[
0,
3.0096414,
-0.39077675
],
[
0,
-0.39077675,
4.998023
]
] | -26.20511 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0.00500834,
-0.02643282
],
[
0,
-0.00500834,
0.02643282
],
[
0,
-0.00428565,
0.02261863
],
[
0,
0.00428565,
-0.02261863
]
] | 0 | 3.129836 | pbe | true | 63085c260278d8df380a4745724cc4c0_65_Hf1Mg2Pd2 |
[
"Hf",
"Mg",
"Rb"
] | 5 | A3BC | HfMg3Rb | Rb1 Hf1 Mg3 | 3 | [
1,
1,
1
] | 3 | [
[
5.4032229,
0,
0
],
[
0,
5.4032229,
0
],
[
0,
0,
5.4032229
]
] | agm002517435 | [
[
0,
2.70161145,
0
],
[
0,
0,
2.70161145
],
[
2.70161145,
0,
0
],
[
2.70161145,
2.70161145,
2.70161145
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Mg",
"Mg",
"Mg",
"Hf",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.17322695,
0,
0
],
[
0,
0.17322695,
0
],
[
0,
0,
0.17322695
]
] | -7.458648 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000319 | 5.179913 | pbe | true | c99f9ff1bf1381d7d7dd409da8fa3b42_221_Rb1Hf1Mg3 |
[
"Hf",
"Mn",
"Pu"
] | 6 | A4BC | HfMn4Pu | Pu1 Hf1 Mn4 | 3 | [
1,
1,
1
] | 3 | [
[
4.97106257,
0,
0
],
[
2.48553129,
4.30506647,
0
],
[
2.48553129,
1.43502216,
4.05885559
]
] | agm001189967 | [
[
4.971065084140827,
2.8700428930822954,
0.5125082453220485
],
[
4.971065084140827,
1.4398783741782997,
2.535066305470306
],
[
6.2096238928665635,
3.5851251550258305,
2.535066305470306
],
[
3.732506280398165,
3.5851251550258305,
2.535066305470306
],
[
2.4855312874999997,
1.4350221575,
1.0147138975
],
[
0,
0,
0
]
] | [{"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": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Hf",
"Pu"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
3.5252752,
0,
0
],
[
0,
3.5252752,
0
],
[
0,
0,
3.5252752
]
] | -60.768518 | [
0.074,
0.074,
0.074,
0.074,
0.055,
4.714
] | [
[
0,
0,
0.00211956
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[
0,
0.00199834,
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[
-0.00173061,
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[
0.00173061,
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-0.00070652
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.317678 | 12.824411 | pbe | true | f47b6f682fdd00b727b03a1a5b8d1c91_216_Pu1Hf1Mn4 |
[
"Hf",
"N",
"Te"
] | 8 | A2BC | Hf2NTe | Hf4 Te2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
5.66673759,
0,
0
],
[
0,
5.66673759,
0
],
[
2.83336879,
2.83336879,
5.46917441
]
] | agm002858061 | [
[
0,
0,
0
],
[
5.6667375875,
2.8333687925,
2.734587205
],
[
3.610528873805726,
1.41668439625,
1.3672936025
],
[
2.0562087136942737,
4.25005319125,
1.3672936025
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[
4.25005318875,
4.889577506194274,
4.1018808075
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[
7.083421983750001,
6.443897666305727,
4.1018808075
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[
2.833368795,
2.833368795,
0
],
[
2.8333687925,
5.6667375875,
2.734587205
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Te",
"Te",
"Hf",
"Hf",
"Hf",
"Hf",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.965592,
0,
0
],
[
0,
0.965592,
0
],
[
0,
0,
-0.67888576
]
] | -68.726554 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0.00077512,
0,
0
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[
-0.00077512,
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[
0,
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0
],
[
0,
0.00077512,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.571309 | pbe | true | fdf2937fe839b975e7409450b208bf6c_122_Hf4Te2N2 |
[
"Hf",
"Na",
"Se"
] | 7 | A4B2C | Hf2NaSe4 | Na1 Hf2 Se4 | 3 | [
1,
1,
1
] | 3 | [
[
3.66561351,
-6e-8,
-0.89960958
],
[
-0.60587435,
5.97021938,
-2.46873277
],
[
0.10413826,
-0.18939001,
8.34220459
]
] | agm005914512 | [
[
0,
0,
0
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[
2.3369832835167843,
4.412964400396805,
1.604538235557108
],
[
0.8268941364832152,
1.3678649096031945,
3.369324004442891
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[
3.107251379360811,
1.0501820583151151,
4.743136850887023
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[
0.05662604063918864,
4.730647251684885,
0.2307253891129766
],
[
2.2021244331469965,
1.7685819765100301,
1.055048981678785
],
[
0.9617529868530034,
4.012247333489969,
3.918813258321215
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Na",
"Hf",
"Hf",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] | [
[
0.48641333,
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0.04420215
],
[
-0.00896929,
0.5243495,
-0.03654666
],
[
0.04420215,
-0.03654719,
0.65567327
]
] | -44.522281 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00008196,
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],
[
0.00008196,
0.00089991,
0.00033395
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[
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0.00022726,
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[
0.00068423,
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0.00278802
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[
0.00138717,
-0.00080941,
0.00565223
],
[
-0.00138717,
0.00080941,
-0.00565223
]
] | -0.000003 | 2.683095 | pbe | true | 2708ff8af6b191d6a71d8224d15d3403_12_Na1Hf2Se4 |
[
"Hf",
"Na",
"Te"
] | 11 | A6B3C2 | Hf3Na2Te6 | Na2 Hf3 Te6 | 3 | [
1,
1,
1
] | 3 | [
[
6.68698386,
-2e-8,
1.99863585
],
[
3.3434914,
6.04607475,
0.99931741
],
[
-0.02288936,
-2e-8,
8.25050131
]
] | agm005603887 | [
[
3.332046895935917,
4.0390526533170945,
5.124568235956598
],
[
6.675539004064083,
2.0070220566829056,
6.1238863340434015
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[
0,
0,
0
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[
3.3434884411245456,
2.0399050448623703,
0.9993167619177099
],
[
6.664097458875455,
4.00616966513763,
10.24913780808229
],
[
4.9494307911248825,
4.0501652073927366,
7.901587329720168
],
[
8.255319793401096,
6.0460747196500355,
8.910522105086363
],
[
1.6059390412013073,
1.995909501783778,
6.90226957970009
],
[
1.7522661065989036,
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2.3379324649136377
],
[
5.058155108875118,
1.9959095026072635,
3.346867240279833
],
[
8.401646858798692,
4.050165208216222,
4.346184990299911
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Na",
"Na",
"Hf",
"Hf",
"Hf",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
] | [
[
0.69558007,
-6e-8,
0.16513507
],
[
-6e-8,
0.68267596,
-6e-8
],
[
0.16513504,
-6e-8,
0.6602067
]
] | -60.705931 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00312951,
0
],
[
0,
-0.00312951,
0
],
[
0,
0,
0
],
[
0,
0.00050528,
0
],
[
0,
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0
],
[
-0.00110723,
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0.00148847
],
[
0.00109847,
0,
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[
-0.00110723,
0.00076313,
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],
[
-0.00109847,
0,
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],
[
0.00110723,
0.00076313,
-0.00148847
],
[
0.00110723,
-0.00076313,
-0.00148847
]
] | -0.000035 | 5.268112 | pbe | true | 188e18b4d1aee79f743d0e39da7e2426_12_Na2Hf3Te6 |
[
"Hf",
"Nb",
"Pb"
] | 6 | A4BC | Hf4NbPb | Hf4 Nb1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.65479689,
0.00004043,
-0.00161495
],
[
-0.0001185,
4.65522903,
-0.00230426
],
[
0.00298919,
0.00468925,
7.06931547
]
] | agm003752101 | [
[
2.333933172682733,
4.643383757514061,
1.9332198246987518
],
[
2.3355550416507143,
4.646372162337877,
5.103579927930407
],
[
0.0084342879433872,
2.3187744317235977,
5.105521977612725
],
[
0.0065846022582277,
2.316163288937133,
1.9353787240726943
],
[
0.0073124883219211,
4.645147800294293,
3.5192598149808716
],
[
2.3365410858771467,
2.3193323204078227,
7.053895279461181
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Nb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
4.293987,
0.00287919,
-0.00475093
],
[
0.00287917,
4.2604923,
-0.01787412
],
[
-0.00475081,
-0.01787433,
4.0867677
]
] | -50.979414 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00056187,
0.00085648,
-0.00173959
],
[
-0.00007865,
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0.00051405
],
[
-0.00058944,
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0.00049522
],
[
0.00079739,
0.00028001,
-0.00197181
],
[
0.00033191,
-0.00068936,
-0.00101986
],
[
-0.00102308,
0.00189487,
0.003722
]
] | 0.000004 | 6.277445 | pbe | true | 66ede250c66e8c0df993a9d64f6754e6_123_Hf4Nb1Pb1 |
[
"Hf",
"Nb",
"Zr"
] | 10 | A3BC | HfNbZr3 | Hf2 Zr6 Nb2 | 3 | [
1,
1,
1
] | 3 | [
[
3.01597043,
-0.20916177,
0.7311801
],
[
1.52155629,
6.99839699,
2.80997482
],
[
2.10216169,
0.73835099,
11.06841985
]
] | agm005847532 | [
[
2.4644828684140925,
2.8360095207276625,
8.673158065890183
],
[
2.994964327964827,
3.125760867435957,
5.689985488835996
],
[
1.6675948249262695,
0.9772467344263435,
3.646650337765338
],
[
2.394277283007707,
3.7804292367567203,
2.6776863812296985
],
[
3.065229679316563,
2.1813574341732496,
11.685468427422991
],
[
4.118983187307966,
0.49202096972855175,
7.354507088276688
],
[
3.7918197492411707,
4.984505488514997,
10.716488543655233
],
[
4.356366539023054,
5.260571045641268,
7.739792781742932
],
[
4.058380248105911,
5.748774903837387,
4.766806192795413
],
[
5.93863716601326,
7.002246347037683,
13.137478474297176
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Hf",
"Hf",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Nb",
"Nb"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
5.0969305,
-0.05443082,
-0.06361789
],
[
-0.0544307,
5.2447352,
0.0970031
],
[
-0.06361779,
0.09700322,
5.351988
]
] | -90.776235 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00359943,
-0.00228024,
0.00421583
],
[
-0.00359943,
0.00228024,
-0.00421583
],
[
-0.00146661,
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-0.00077594
],
[
-0.00017295,
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-0.00240963
],
[
0.00017295,
0.00236762,
0.00240963
],
[
-0.00132804,
-0.00762245,
0.00069663
],
[
0.00146661,
0.00022238,
0.00077594
],
[
0.00132804,
0.00762245,
-0.00069663
],
[
0.00625111,
0.00163517,
0.01728263
],
[
-0.00625111,
-0.00163517,
-0.01728263
]
] | 0.000001 | 13.480823 | pbe | true | 91d497beda9ae04038ce6a7fd9415836_2_Hf2Zr6Nb2 |
[
"Hf",
"Nd",
"Pb"
] | 4 | A2BC | HfNdPb2 | Nd1 Hf1 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
3.42105363,
0,
0
],
[
0,
3.42105363,
0
],
[
0,
0,
9.05172528
]
] | agm001156936 | [
[
0,
0,
6.95450489039074
],
[
0,
0,
2.097220389609259
],
[
1.710526815,
1.710526815,
4.52586264
],
[
1.710526815,
1.710526815,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Pb",
"Pb",
"Nd",
"Hf"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
4.1299276,
0,
0
],
[
0,
4.1299276,
0
],
[
0,
0,
4.1683226
]
] | -22.829441 | [
-0.001,
-0.001,
0.098,
0.013
] | [
[
0,
0,
0.00252581
],
[
0,
0,
-0.00252581
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.19234 | 2.767248 | pbe | true | bf5521d1a0a596077fcca0596c27e647_123_Nd1Hf1Pb2 |
[
"Hf",
"O",
"Pd"
] | 8 | A2BC | HfO2Pd | Hf2 Pd2 O4 | 3 | [
1,
1,
1
] | 3 | [
[
5.00465884,
0,
0
],
[
0,
5.00465884,
0
],
[
2.50232942,
2.50232942,
5.09902433
]
] | agm002873782 | [
[
0,
0,
0
],
[
5.00465884,
2.50232942,
2.549512165
],
[
4.163998819068168,
1.25116471,
1.2747560825
],
[
0.8406600209318317,
3.7534941300000004,
1.2747560825
],
[
3.75349413,
3.3429894409318317,
3.8242682475
],
[
6.255823550000001,
6.666328239068169,
3.8242682475
],
[
2.50232942,
2.50232942,
0
],
[
2.50232942,
5.00465884,
2.549512165
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Hf",
"Hf",
"O",
"O",
"O",
"O",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.07921237,
0,
0
],
[
0,
0.07921237,
0
],
[
0,
0,
0.29222432
]
] | -65.312552 | [
-0.001,
-0.001,
0.003,
0.003,
0.001,
0.001,
0.041,
0.041
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00412365,
0,
0
],
[
-0.00412365,
0,
0
],
[
0,
-0.00412365,
0
],
[
0,
0.00412365,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.080427 | 5.229807 | pbe | true | 1ffa20eadabd33f332c8c9256575f2a2_122_Hf2Pd2O4 |
[
"Hf",
"O",
"Rb"
] | 4 | A2BC | Hf2ORb | Rb1 Hf2 O1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.42515177,
3.42515177
],
[
3.42515177,
0,
3.42515177
],
[
3.42515177,
3.42515177,
0
]
] | agm002716601 | [
[
1.712575885,
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1.712575885
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[
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],
[
0,
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],
[
3.42515177,
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3.42515177
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"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"]}] | [
"Hf",
"Hf",
"O",
"Rb"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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],
[
0,
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],
[
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]
] | -20.265332 | [
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] | [
[
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | 0 | 5.746404 | pbe | true | 2d88346ff2d3631295c970174ac1e472_225_Rb1Hf2O1 |
[
"Hf",
"O",
"V"
] | 5 | A3BC | HfO3V | Hf1 V1 O3 | 3 | [
1,
1,
1
] | 3 | [
[
2.8872091,
0.00008481,
0.00003993
],
[
-0.00011064,
4.7768154,
2.74787426
],
[
0.00012841,
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5.50943345
]
] | agm005796468 | [
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0.6354513826422256,
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0.6359701613579786,
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Hf",
"V",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
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[
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0.9486396,
0.01383732
],
[
-0.01182238,
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1.1211988
]
] | -44.735111 | [
0.02,
2.616,
0.006,
0.006,
0.006
] | [
[
0.00024693,
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[
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[
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[
0.00071317,
0.0009604,
0.00038705
],
[
0.00050535,
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]
] | 2.926799 | 1.711048 | pbe | true | f96b532e2d47811027277b90371cdde5_187_Hf1V1O3 |
[
"Hf",
"Os",
"Ta"
] | 6 | A3B2C | Hf3Os2Ta | Hf3 Ta1 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
3.2495484,
0,
0
],
[
0,
3.2495484,
0
],
[
0,
0,
10.31357766
]
] | agm005788398 | [
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[
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[
0,
0,
3.255636317130113
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[
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[
1.6247742,
1.6247742,
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],
[
1.6247742,
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Hf",
"Hf",
"Hf",
"Ta",
"Os",
"Os"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
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[
0,
8.17889,
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[
0,
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]
] | -66.736531 | [
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0,
0,
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0,
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[
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[
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[
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[
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[
0,
0,
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[
0,
0,
0.00795641
]
] | -0.000001 | 5.184815 | pbe | true | 8a5d62c4211d3592c4b0041d94645b4f_123_Hf3Ta1Os2 |
[
"Hf",
"P",
"Y"
] | 4 | A2BC | HfPY2 | Y2 Hf1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.60277658,
3.60277658
],
[
3.60277658,
0,
3.60277658
],
[
3.60277658,
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0
]
] | agm002722820 | [
[
1.80138829,
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1.80138829
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[
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5.40416487
],
[
0,
0,
0
],
[
3.60277658,
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"P",
"Hf"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0,
0
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[
0,
0.40845945,
0
],
[
0,
0,
0.40845945
]
] | -28.083284 | [
0.202,
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0.917
] | [
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.822973 | 4.745405 | pbe | true | 4880dbb431724cf3b6d2a1900e7ad205_225_Y2Hf1P1 |
[
"Hf",
"Pa",
"Sc"
] | 6 | ABC | HfPaSc | Hf2 Sc2 Pa2 | 3 | [
1,
1,
1
] | 3 | [
[
3.16816611,
-3e-8,
0.42220204
],
[
1.62340358,
2.74800158,
-0.0839618
],
[
-0.59124577,
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16.53457748
]
] | agm005587667 | [
[
2.2492119602323672,
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[
1.951111959767633,
1.0072728334646566,
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15.360690242025404
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[
1.4107029566819718,
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Hf",
"Hf",
"Sc",
"Sc",
"Pa",
"Pa"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.2360523,
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[
0.00058218,
3.2882724,
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],
[
-0.00361151,
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3.2626712
]
] | -51.31069 | [
0,
0,
0,
0,
0,
0
] | [
[
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0.0023678
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[
0.00031554,
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[
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[
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0.00182671,
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],
[
-0.00004615,
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0.00034631
]
] | -0.000001 | 12.300783 | pbe | true | 4f91458daf55f1ab74aabdf0d73cee11_12_Hf2Sc2Pa2 |
[
"Hf",
"Pb",
"Sc"
] | 4 | A2BC | HfPbSc2 | Hf1 Sc2 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
1.90473961,
0,
11.03718475
],
[
-0.9523698,
1.64955289,
11.03718475
],
[
-0.9523698,
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11.03718475
]
] | agm002782517 | [
[
0,
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0
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[
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30.062799614542687
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[
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3.0487546354573123
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[
4.999999969612645e-9,
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16.555777125
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Pb",
"Sc",
"Sc",
"Hf"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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0,
0
],
[
0,
4.803632,
0
],
[
0,
0,
4.811817
]
] | -25.946122 | [
0,
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0
] | [
[
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[
0,
0,
0.00352149
],
[
0,
0,
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[
0,
0,
0
]
] | -0.000674 | 8.265779 | pbe | true | f09d201d9206432f983908e32e543bf9_166_Hf1Sc2Pb1 |
[
"Hf",
"Pb",
"Sn"
] | 8 | A6BC | Hf6PbSn | Hf6 Sn1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.44055257,
0,
0
],
[
0,
4.44055257,
0
],
[
0,
0,
8.9317096
]
] | agm005762463 | [
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0
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[
2.220276285,
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[
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[
0,
0,
4.4658548
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[
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Sn",
"Pb"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
4.13761,
0,
0
],
[
0,
4.13761,
0
],
[
0,
0,
4.432001
]
] | -68.459275 | [
0,
0,
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0,
0,
0,
0
] | [
[
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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,
0
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[
0,
0,
0
]
] | -0.000002 | 7.932535 | pbe | true | 491c6a393ad65a4d7a190042ceba0551_123_Hf6Sn1Pb1 |
[
"Hf",
"Pb",
"Ta"
] | 4 | A2BC | Hf2PbTa | Hf2 Ta1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.22974492,
0,
0
],
[
1.61487246,
2.79704115,
0
],
[
1.61487246,
0.93234705,
9.92087378
]
] | agm005122544 | [
[
1.61487246,
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7.283498078989856
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[
1.6148724600000002,
0.9323470500000001,
2.640791953896288
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[
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4.958680696923465
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[
4.844615748978815,
2.7970402083294794,
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]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Hf",
"Hf",
"Ta",
"Pb"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
4.9986105,
0,
0
],
[
0,
4.9986105,
0
],
[
0,
0,
4.5988116
]
] | -34.78129 | [
0,
0,
0,
0
] | [
[
0,
0,
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[
0,
0,
0.00575921
],
[
0,
0,
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],
[
0,
0,
0.00073772
]
] | -0.000001 | 4.674164 | pbe | true | 643e34806dc74aac7875df7193164d09_160_Hf2Ta1Pb1 |
[
"Hf",
"Pb",
"Ti"
] | 11 | A6B3C2 | Hf6Pb3Ti2 | Hf6 Ti2 Pb3 | 3 | [
1,
1,
1
] | 3 | [
[
3.13656965,
0,
-0.39412248
],
[
-0.07929048,
5.02113084,
-0.63102413
],
[
0.35889682,
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15.53443102
]
] | agm005625592 | [
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1.9298121017649825,
0.3672800929006686,
2.680134419168193
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[
0.43427969996799404,
2.992036217604883,
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[
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[
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[
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8.902472222362189
],
[
0.7045140609031502,
0.7157375891553198,
5.60681218763781
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Ti",
"Ti",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
0.5454545454545454,
0.2727272727272727,
0.18181818181818182
] | [
[
4.711407,
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[
-0.00119772,
4.7201705,
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],
[
-0.00822715,
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4.6470146
]
] | -85.371157 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00037811,
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0.00300914
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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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[
0,
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],
[
0.00000626,
0.00000636,
0.00004984
],
[
-0.00000626,
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-0.00004984
]
] | 0.000071 | 8.863467 | pbe | true | d07b9d8d36d9cce432a84da8402e8b71_71_Hf6Ti2Pb3 |
[
"Hf",
"Pb",
"Zn"
] | 12 | A4BC | Hf4PbZn | Hf8 Zn2 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
5.62901058,
0,
0
],
[
0,
6.77685747,
0
],
[
0,
0,
6.77685747
]
] | agm003755260 | [
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[
0,
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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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1,
1
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[
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1,
1
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