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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Be",
"Cl"
] | 5 | A3B2 | Be3Cl2 | Be3 Cl2 | 2 | [
1,
1,
1
] | 3 | [
[
13.04364158,
-1.53515298,
0.07876511
],
[
13.04364158,
1.53515298,
0.07876511
],
[
12.84695154,
0,
2.73044326
]
] | agm005417882 | [
[
0,
0,
0
],
[
31.82512143421576,
2.545958960864709e-17,
2.360650142682647
],
[
7.1091132657842415,
1.714946500930097e-17,
0.5273233373173528
],
[
14.268495300674347,
-2.1445093629040486e-18,
1.0583753949542032
],
[
24.665739399325652,
2.144509... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Be",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
-1.1950979,
0,
-0.05447856
],
[
0,
-0.46064487,
0
],
[
-0.05447856,
0,
-0.46468583
]
] | -15.021155 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.04494462,
0,
0.0033338
],
[
-0.04494462,
0,
-0.0033338
],
[
0.0029686,
0,
0.0002202
],
[
-0.0029686,
0,
-0.0002202
]
] | 0 | 1.307895 | pbe | true | de5eb1f14472684b483acd3e02f3565a_166_Be3Cl2 |
[
"Be",
"Y"
] | 5 | A3B2 | Be2Y3 | Y3 Be2 | 2 | [
1,
1,
1
] | 3 | [
[
11.09773335,
-1.80176681,
0.00777922
],
[
11.09773335,
1.80176681,
0.00777922
],
[
10.80303063,
0,
3.11458484
]
] | agm005419254 | [
[
0,
0,
0
],
[
25.912579195196304,
-6.457499668380535e-17,
2.4579933087308103
],
[
7.085918134803698,
-1.940307136597142e-18,
0.6721499712691896
],
[
12.99320815141847,
-5.51801642638722e-17,
1.232498643016353
],
[
20.005289178581535,
4.4176011... | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Be",
"Be"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
0.20830438,
0,
0.00062452
],
[
0,
0.20172063,
0
],
[
0.00062452,
0,
0.20177987
]
] | -25.207788 | [
0.007,
0.006,
0.006,
0,
0
] | [
[
0,
0,
0
],
[
-0.00504281,
0,
-0.00047835
],
[
0.00504281,
0,
0.00047835
],
[
-0.0010397,
0,
-0.00009862
],
[
0.0010397,
0,
0.00009862
]
] | 0.045498 | 6.920779 | pbe | true | 8b58980b5abdb63197223c2d74597d0e_166_Y3Be2 |
[
"Be",
"Tc"
] | 9 | A5B4 | Be5Tc4 | Be5 Tc4 | 2 | [
1,
1,
1
] | 3 | [
[
-3.89084027,
3.89084027,
1.64443948
],
[
3.89084027,
-3.89084027,
1.64443948
],
[
3.89084027,
3.89084027,
-1.64443948
]
] | agm005501671 | [
[
0,
0,
0
],
[
1.378732322897807,
-1.378732322897807,
1.64443948
],
[
-1.3787323228978068,
1.3787323228978068,
1.64443948
],
[
1.3787323228978074,
1.378732322897807,
1.6444394799999997
],
[
2.512107947102193,
2.512107947102193,
6.2714883454... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Be",
"Be",
"Be",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.5555555555555556,
0.4444444444444444
] | [
[
0.67555934,
0,
0
],
[
0,
0.67555934,
0
],
[
0,
0,
0.72426057
]
] | -61.190715 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00112517,
-0.00112517,
0
],
[
-0.00112517,
0.00112517,
0
],
[
0.00112517,
0.00112517,
0
],
[
-0.00112517,
-0.00112517,
0
],
[
0,
0.00039138,
0
],
[
0,
-0.00039138,
0
],
[
-0.00039138,... | 0.000417 | 6.536616 | pbe | true | f2843f450d4b21a4c4040de5b2b1ba3f_139_Be5Tc4 |
[
"Be",
"Te"
] | 3 | A2B | Be2Te | Be2 Te1 | 2 | [
1,
1,
1
] | 3 | [
[
3.62274291,
0,
0
],
[
0,
3.62274291,
0
],
[
0,
0,
3.7922153
]
] | agm004074803 | [
[
0,
1.811371455,
1.89610765
],
[
1.811371455,
0,
1.89610765
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Be",
"Be",
"Te"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
-0.96681863,
0,
0
],
[
0,
-0.96681863,
0
],
[
0,
0,
1.1710092
]
] | -8.978327 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 | 0.684116 | pbe | true | 80bb89eb25f6450519f6b4261eebf33e_123_Be2Te1 |
[
"Bi",
"Mg"
] | 6 | A2B | Bi2Mg | Mg2 Bi4 | 2 | [
1,
1,
1
] | 3 | [
[
2.77237005,
-5.95259504,
0
],
[
2.77237005,
5.95259504,
0
],
[
0,
0,
5.39703596
]
] | agm005287765 | [
[
3.868219286882562,
-3.707821782068096e-17,
4.04777697
],
[
1.676520813117438,
-7.131258073816298e-17,
1.34925899
],
[
1.1332131611389247,
-1.602475907538901,
4.04777697
],
[
1.1332131611389245,
1.6024759075389008,
4.04777697
],
[
4.41152693886107... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
0.40019953,
0,
0
],
[
0,
0.3606341,
0
],
[
0,
0,
0.19582179
]
] | -18.875269 | [
0,
0,
0,
0,
0,
0
] | [
[
0.01444644,
0,
0
],
[
-0.01444644,
0,
0
],
[
0.00329224,
-0.00097638,
0
],
[
0.00329224,
0.00097638,
0
],
[
-0.00329224,
-0.00097638,
0
],
[
-0.00329224,
0.00097638,
0
]
] | 0 | 3.226632 | pbe | true | 2ce2bdff3dcf23c439925d2f74593355_63_Mg2Bi4 |
[
"Bi",
"Si"
] | 4 | AB | BiSi | Si2 Bi2 | 2 | [
1,
1,
1
] | 3 | [
[
4.93536734,
0,
0
],
[
-2.46768367,
4.2741535,
0
],
[
0,
0,
5.82517889
]
] | agm004455338 | [
[
-2.467683680545782e-8,
2.849435680913845,
4.3688841675
],
[
2.467683694676837,
1.424717819086155,
1.4562947225
],
[
-2.467683680545782e-8,
2.849435680913845,
1.4562947225
],
[
2.467683694676837,
1.424717819086155,
4.3688841675
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.14334482,
0,
0
],
[
0,
0.14334482,
0
],
[
0,
0,
0.2845603
]
] | -16.689828 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 0.8155 | pbe | true | df0d0dbe00d7bbfd6291193810516414_194_Si2Bi2 |
[
"Br",
"C"
] | 8 | A3B | BrC3 | C6 Br2 | 2 | [
1,
1,
1
] | 3 | [
[
4.51444399,
0,
0
],
[
0,
4.51444399,
0
],
[
0,
0,
4.51444399
]
] | agm005489883 | [
[
3.3858329925,
2.257221995,
0
],
[
1.1286109975,
2.257221995,
0
],
[
0,
3.3858329925,
2.257221995
],
[
0,
1.1286109975,
2.257221995
],
[
2.257221995,
0,
1.1286109975
],
[
2.257221995,
0,
3.3858329925
],
[
0,
0,
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"C",
"C",
"C",
"C",
"C",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.39799425,
0,
0
],
[
0,
0.39799425,
0
],
[
0,
0,
0.39799425
]
] | -24.336271 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000121 | 10.377718 | pbe | true | a9df860a2a404380e0fad5c2e973bbc4_223_C6Br2 |
[
"Br",
"Ho"
] | 4 | A3B | Br3Ho | Ho1 Br3 | 2 | [
1,
1,
1
] | 3 | [
[
7.83619919,
0,
0
],
[
-3.91809959,
6.78634757,
0
],
[
0,
0,
15.01988579
]
] | agm2000042120 | [
[
0,
0,
7.524857190992896
],
[
2.5834427723167224,
0,
7.504971463002368
],
[
-1.2917213845099582,
2.2373270708226665,
7.504971463002368
],
[
2.626378212193236,
4.549020499177334,
7.504971463002368
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"Ho",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
0.11469523,
0,
0
],
[
0,
0.11469523,
0
],
[
0,
0,
-0.0160901
]
] | -15.019132 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00161944
],
[
-0.00358149,
0,
0.00053981
],
[
0.00179074,
-0.00310166,
0.00053981
],
[
0.00179074,
0.00310166,
0.00053981
]
] | -0 | 0 | pbe | true | cf991e8ff6caf7ccb418dc330d6bfeec_157_Ho1Br3 |
[
"Br",
"Cd"
] | 12 | A2B | Br2Cd | Cd4 Br8 | 2 | [
1,
1,
1
] | 3 | [
[
8.10541507,
0.03291182,
0
],
[
-0.02905427,
6.98493638,
0
],
[
0,
0,
18.18042009
]
] | agm2000023306 | [
[
7.076095421272018,
4.102713418151949,
9.085848016807805
],
[
5.062791763767131,
0.6025509410310195,
9.09013968677425
],
[
1.0098780986265063,
0.5856872447784558,
9.089391017074945
],
[
3.023289328383463,
4.087327916792773,
9.095774526176946
],
[
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Cd",
"Cd",
"Cd",
"Cd",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
0.4631441,
0.0007167,
-0.01144328
],
[
0.00071674,
0.839329,
0.01881755
],
[
-0.01144323,
0.01881756,
-0.0865446
]
] | -27.323564 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00292744,
0.00326078,
0.00195531
],
[
0.00221034,
0.00307263,
-0.00059863
],
[
0.00280768,
0.00381085,
-0.00023113
],
[
-0.00199303,
0.00136858,
-0.00410393
],
[
0.0018168,
-0.0024066,
0.00500755
],
[
0.00006088,
-0.0023721... | 0 | 0 | pbe | true | eb6fcc8a3d316d37b2eb4ea2ff938efe_12_Cd4Br8 |
[
"Br",
"Co"
] | 6 | A2B | Br2Co | Br2 Co1 | 2 | [
1,
1,
1
] | 3 | [
[
6.025032,
0,
0
],
[
0,
6.025032,
0
],
[
0,
0,
3.875853
]
] | oqmd-4152095 | [
[
1.836259999999998,
1.836259999999998,
0
],
[
4.188769999999999,
4.188769999999999,
0
],
[
4.848769999999999,
1.1762599999999974,
1.9379300000000004
],
[
1.1762599999999974,
4.848769999999999,
1.9379300000000004
],
[
0,
0,
0
],
[
3... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Br",
"Br",
"Br",
"Br",
"Co",
"Co"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
0.3333333333333333
] | [
[
3.38704,
0,
0
],
[
0,
3.38704,
0
],
[
0,
0,
2.02428
]
] | -21.9684 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.015247,
-0.015247,
0
],
[
0.015247,
0.015247,
0
],
[
-0.015247,
0.015247,
0
],
[
0.015247,
-0.015247,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.85408 | null | pbe | true | 42a083557a9e8e479f97d83a59f75315_136_Co2Br4 |
[
"Br",
"Cu"
] | 4 | AB | BrCu | Cu2 Br2 | 2 | [
1,
1,
1
] | 3 | [
[
3.54027741,
0,
0
],
[
0,
3.54027741,
0
],
[
0,
0,
7.07920843
]
] | agm003966092 | [
[
0,
0,
6.237900717009435
],
[
1.770138705,
1.770138705,
2.611109820490566
],
[
0,
0,
3.8450640592489744
],
[
1.770138705,
1.770138705,
5.003946478251026
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Br",
"Br",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-2.514716,
0,
0
],
[
0,
-2.514716,
0
],
[
0,
0,
-4.375272
]
] | -11.936592 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00105566
],
[
0,
0,
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[
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] | -0 | -0.011196 | pbe | true | e639fedba327761b96fd263ee6fb0134_129_Cu2Br2 |
[
"C",
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1,
1,
1
] | 3 | [
[
4.35326158,
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[
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] | 0 | -0.000417 | pbe | true | 0eabf50ec0f864c44ba2abc2ed2cfa74_8_C1O1 |
[
"Br",
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1,
1,
1
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[
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"F",
"F",
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0.0017189... | null | -3.49906 | pbe | true | 16013a928d1ef37f4a962f5d7b084c68_36_Br2F10 |
[
"Br",
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1,
1
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[
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-0.001... | -0.000084 | 0 | pbe | true | 0efa2632512d74f41b3286ad87df79fa_205_Hf8Br32 |
[
"Br",
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1,
1,
1
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] | -0.001041 | 6.935044 | pbe | true | df717879732c3a6d47735038306e854e_191_K1Br5 |
[
"C",
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1,
1,
1
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] | -0.000001 | 1.339409 | pbe | true | d8e0a4194cbf08d6c3df25fb8985fcb7_65_Tc1C3 |
[
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1,
1,
1
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[
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0
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[
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... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
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[
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-0... | 8.312839 | 11.662156 | pbe | true | a63f8b00f01a50b56ef525f307955616_183_Ti5Br8 |
[
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1
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] | 0.000003 | 2.210759 | pbe | true | 5210e759c788bf4d721c035c323eaa43_229_C3I1 |
[
"C",
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1,
1
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0
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[
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-0.0015... | 0.999658 | -0.183001 | pbe | true | d3931f9c7581c9828f9d6fbab7904094_6_C3N5 |
[
"C",
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1,
1
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[
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] | 0.000016 | 2.611316 | pbe | true | 002d81204272b8098490b15730741d7a_12_Ni2C4 |
[
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1,
1,
1
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[
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... | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
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[
"C",
"Rh"
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1,
1,
1
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[
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4.45860323,
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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 | 2.352388 | pbe | true | 5e4e498ddff60a85421c41653425927a_123_Ca1Sb3 |
[
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[
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-0.003... | 0.647226 | 0 | pbe | true | 5c27122f40f6c1026ff8a2aa567acda6_189_Ca6Te6 |
[
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[
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1
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0.003227... | 0 | 1.652454 | pbe | true | 92b00b9e35a2028111c2fd5687e750f6_43_Cd4Cu6 |
[
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[
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[
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[
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1,
1
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0.0018253... | null | 6.449172 | pbe | true | ec9aa538da922b813e089693220b0e86_165_Ce6F18 |
[
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0.02391... | 6.153864 | 31.439104 | pbe | true | 0c1a27a6728650376d794225af708780_194_Ce6Mg2 |
[
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[
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[
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... | 6.016837 | -0.737042 | pbe | true | 634a396567597f67b886504a05663ec0_38_Os2Cl10 |
[
"Cl",
"Te"
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1,
1,
1
] | 3 | [
[
4.41594133,
0,
0
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[
0,
4.41594133,
0
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[
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] | 0.000104 | 4.697998 | pbe | true | fdc9bbbd960c0da92d78dc2ef455378e_221_Te1Cl3 |
[
"Cl",
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1,
1,
1
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[
0,
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8.44... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
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[
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0.004189... | 0.000003 | 0 | pbe | true | 5a651e7bc31b3bf1962b424cf3f1dc65_19_Zn8Cl8 |
[
"Co",
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1,
1,
1
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[
2.45369146,
0,
0
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[
1.22684529,
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] | 3.317243 | 4.124489 | pbe | true | 4270943f4078219430ab4c1505792ce6_63_Co2Cu2 |
[
"Co",
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1,
1,
1
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[
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-0.012... | 8.654649 | 8.34083 | pbe | true | 00e7d4e06d82cb69d2c28afea0836ffb_176_Co6H6 |
[
"Co",
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1,
1
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0
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[
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[
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1... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
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[
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[
"Co",
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1,
1,
1
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0
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[
0,
3.24401782,
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] | 2.940881 | 3.006062 | pbe | true | 2b773e9c4dbf4abef651875bf5ab50e9_129_Mg2Co2 |
[
"Co",
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1,
1,
1
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[
3.50483093,
0,
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[
0,
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[
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1.75584... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
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] | 4.866637 | 8.423715 | pbe | true | c652b4ff2d09e0ee0611b9469d9c7dd1_65_Co1Ni5 |
[
"Co",
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] | 21 | A4B3 | Co3O4 | Co9 O12 | 2 | [
1,
1,
1
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[
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0,
0
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[
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[
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0.00009... | 26.135778 | 7.155482 | pbe | true | 9e259ccfea592637ec8b3ca16880038c_157_Co9O12 |
[
"Co",
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1,
1
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[
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[
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[
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... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
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] | 3.736735 | 12.302224 | pbe | true | 408277973f1640efd1d444480394ef03_216_Co5Re1 |
[
"Co",
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1,
1,
1
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[
0,
3.54195788,
3.54195788
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[
3.54195788,
0,
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[
0.8854... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Co",
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] | -46.702963 | [
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[
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] | 6.789102 | 9.118998 | pbe | true | 9738131ec8d7d77a248df7e30ff1862c_227_Co2Ru4 |
[
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] | 16 | A3B | CoTb3 | Tb12 Co4 | 2 | [
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1,
1
] | 3 | [
[
6.17054501,
0,
0
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[
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4e-8
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[
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[
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[
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0.00181... | 10.000001 | 0 | pbe | true | 1ae46fcc5f06aaf41d1cef4f37d0535d_2_Cr3O4 |
[
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[
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[
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1
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0.00001092... | 5.846684 | 4.582633 | pbe | true | 06627ffba0f23c10973dcb9588bb9f75_139_Zn6Cr2 |
[
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[
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[
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[
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1
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[
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1
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8.4671407... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
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] | -0 | 1.836723 | pbe | true | ec88c87027dd8c6b2dde3279f21f34b7_25_Cu4H3 |
[
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1
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[
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0.000627... | 1.426487 | 15.648806 | pbe | true | a46b25ce653a52f012ba077e5c67ca8a_157_Cu3I11 |
[
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1,
1
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[
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] | null | null | pbe | true | f18a21346593aa8c88e1bea79b92af2d_131_Cu2N2 |
[
"Cu",
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1,
1,
1
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[
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[
"Cu",
"U"
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1,
1,
1
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[
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[
2.874113626... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}] | [
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] | null | 8.292241 | pbe | true | c52e28e3b1d47e1b9e25c3a744e0a469_216_U1Cu5 |
[
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"Fe"
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1,
1,
1
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0,
2.802688,
2.802688
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[
2.802688,
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2.802690000000001
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] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Dy",
"Fe"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
11.19077,
0,
0
],
[
0,
11.19077,
0
],
[
0,
0,
11.19077
]
] | -11.8001 | [
-0.395,
2.102
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.62525 | null | pbe | true | daab435740e2e4a09c97a2204001dac2_225_Dy1Fe1 |
[
"Cu",
"Zr"
] | 10 | A3B2 | Cu3Zr2 | Zr4 Cu6 | 2 | [
1,
1,
1
] | 3 | [
[
5.19748735,
-0.00575252,
4e-8
],
[
-2.54007236,
4.53452757,
4e-8
],
[
-1.32871567,
-2.26440146,
7.0100202
]
] | agm003205058 | [
[
-0.20153095171692312,
0.9350133400790687,
5.294050224520135
],
[
2.243260952554749,
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[
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5.220980176945257
],
[
3.5132970473413287,
0.27724546626809876,
1.7890401245201348
],
... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Zr",
"Zr",
"Zr",
"Zr"
] | 2023-11-16 06:57:59 | [
0.6,
0.4
] | [
[
-5.3669457,
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0.00000632
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[
-0.08525535,
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],
[
0.00000632,
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]
] | -59.699981 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00231646,
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[
0.00027579,
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[
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[
0.00027577,
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],
[
0.00096347,
0.00164195,
0
],
[
0.00096347,
0.00164195,
0
]... | 0.000051 | 11.075527 | pbe | true | 50ee9298c9419f3c99b3c6ba39eca492_43_Zr4Cu6 |
[
"Dy",
"Er"
] | 4 | AB | DyEr | Dy2 Er2 | 2 | [
1,
1,
1
] | 3 | [
[
3.47601782,
0,
-0.17294783
],
[
0,
5.45833582,
0
],
[
-1.42223249,
0,
6.59900869
]
] | agm001417613 | [
[
1.942990104263352,
1.364583955,
4.181722433917816
],
[
0.11079522573664823,
4.093751865,
2.244338426082183
],
[
0.2751826268544735,
4.093751865,
5.6643915885214895
],
[
1.7786027031455263,
1.364583955,
0.7616692714785103
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Dy",
"Dy",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
3.4035423,
0,
0.15777294
],
[
0,
3.4386783,
0
],
[
0.15777303,
0,
3.5034366
]
] | -18.158586 | [
0,
0,
0,
0
] | [
[
0.00326942,
0,
0.00667704
],
[
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0,
-0.00667704
],
[
-0.00006191,
0,
0.00049326
],
[
0.00006191,
0,
-0.00049326
]
] | -0.000242 | 6.799363 | pbe | true | 02c3b65c600d389d97b1d99f0e4fc797_11_Dy2Er2 |
[
"Dy",
"H"
] | 12 | A3B | DyH3 | Dy3 H9 | 2 | [
1,
1,
1
] | 3 | [
[
6.09618239,
0.19536965,
0
],
[
-3.21931507,
5.18220006,
0
],
[
0,
0,
17.25906981
]
] | agm2000001200 | [
[
2.1584340702164173,
4.03348066942424,
8.995902844935964
],
[
2.271024134704431,
0.5130547344350164,
8.97873662892154
],
[
4.2370078628016135,
0.4456173877570459,
7.495500281212951
],
[
1.3458427149860204,
2.250607329885762,
7.496098480572567
],
[
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}] | [
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"Dy",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
2.930686,
0.01852619,
-0.0033121
],
[
0.01852617,
2.9241035,
0.00279072
],
[
-0.00331209,
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]
] | -48.915149 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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],
[
0.00213457,
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],
[
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[
0.00267504,
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0.00463268
],
[
0.00077841,
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0.00840048
],
[
-0.00039597,
0.00136... | 0 | 0 | pbe | true | 18dbce52d38fc3410d52343f20266185_143_Dy3H9 |
[
"Dy",
"O"
] | 3 | A2B | DyO2 | Dy1 O2 | 2 | [
1,
1,
1
] | 3 | [
[
3.17805027,
0,
0
],
[
0,
3.17805027,
0
],
[
-1.58902514,
-1.58902514,
3.55021019
]
] | agm002228071 | [
[
1.5890251314093071,
1.5890251314093071,
2.549542691535519
],
[
-1.4093074164305348e-9,
-1.4093074164305348e-9,
1.0006674984644812
],
[
1.589025135,
1.589025135,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}] | [
"O",
"O",
"Dy"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
1.3228567,
0,
0
],
[
0,
1.3228567,
0
],
[
0,
0,
0.4218665
]
] | -21.680876 | [
0.417,
0.417,
0.023
] | [
[
0,
0,
0.00377455
],
[
0,
0,
-0.00377455
],
[
0,
0,
0
]
] | 0.999991 | 0.001525 | pbe | true | 4875c3e2d004d287ea0e17dd60e90462_139_Dy1O2 |
[
"Dy",
"Pm"
] | 6 | A2B | DyPm2 | Pm4 Dy2 | 2 | [
1,
1,
1
] | 3 | [
[
3.50667782,
3e-8,
-3e-8
],
[
-0.00000148,
3.50667782,
3e-8
],
[
-1.75333678,
-1.75334031,
16.6226686
]
] | agm003294682 | [
[
1.7533383868348573,
1.7533387089451242,
2.5930747977261803
],
[
1.753339388165143,
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5.718259487273821
],
[
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14.029593802273821
],
[
1.7533398218348575,
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10.90... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Pm",
"Pm",
"Pm",
"Pm",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
1.2547649,
-5.2e-7,
1e-7
],
[
-5.2e-7,
1.2547649,
-1e-7
],
[
1e-7,
-1e-7,
1.3272254
]
] | -27.392707 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
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],
[
0,
0,
0.00358887
],
[
0,
0,
0.00358887
],
[
0,
0,
-0.00358887
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000128 | 8.75247 | pbe | true | 643e6e0732bf71bdbce1490c65b89877_141_Pm4Dy2 |
[
"Dy",
"Sn"
] | 8 | A3B | DySn3 | Dy2 Sn6 | 2 | [
1,
1,
1
] | 3 | [
[
5.85863972,
-0.00001784,
0.00002492
],
[
-0.00001976,
6.46258007,
-0.00003245
],
[
0.00003373,
-3.2313176,
5.5967406
]
] | agm002188942 | [
[
4.393973634879406,
4.846379519378613,
0.9330924438782645
],
[
4.393982339855628,
1.6161738729821482,
0.9331133087095641
],
[
4.393985221481826,
3.231243934525698,
3.7305189096300846
],
[
1.464687671342208,
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4.663642864811756
],
[
... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}] | [
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
4.502141,
-0.09594855,
0.05496224
],
[
-0.09594899,
2.4814532,
0.04193935
],
[
0.05496161,
0.04194017,
2.527296
]
] | -36.416188 | [
0.001,
0.001,
0,
0.001,
0.001,
0,
0.002,
0.002
] | [
[
0.00019557,
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],
[
0.00064095,
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],
[
0.00064786,
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0.00936681
],
[
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0.00462083
],
[
-0.00063523,
0.00747695,
0.00570618
],
[
-0.00064334,
-0.00110... | 0.013269 | 3.053347 | pbe | true | 06b28445d61c4a07f4fc07836b16256b_194_Dy2Sn6 |
[
"Dy",
"W"
] | 2 | AB | DyW | Dy1 W1 | 2 | [
1,
1,
1
] | 3 | [
[
0,
3.25013,
3.25013
],
[
3.25013,
0,
3.25013
],
[
3.25013,
3.25013,
0
]
] | oqmd-4126741 | [
[
0,
0,
0
],
[
1.625069999999999,
1.625069999999999,
1.625069999999999
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Dy",
"W"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
5.14666,
0,
0
],
[
0,
5.14666,
0
],
[
0,
0,
5.14666
]
] | -11.7291 | [
0.528,
2.246
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.06129 | null | pbe | true | 122ad10b2400f76e5f957c836450479a_216_Dy1W1 |
[
"Dy",
"Tl"
] | 8 | A3B | DyTl3 | Dy2 Tl6 | 2 | [
1,
1,
1
] | 3 | [
[
7.18057036,
0.00563762,
0
],
[
-0.00684769,
6.33058615,
0
],
[
0,
0,
19.64152902
]
] | agm2000013127 | [
[
1.7909222632469528,
0.5258514752592357,
12.141625256379319
],
[
5.383658916094763,
3.6939387890705206,
7.500096250605078
],
[
7.174593610887227,
5.275808084793029,
9.821002761747012
],
[
3.585824537191898,
5.274715804535218,
9.823102441199252
],
[
... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Dy",
"Dy"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
0.7386811,
0.00860756,
0.00099385
],
[
0.00860755,
0.77794576,
0.00160676
],
[
0.00099385,
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]
] | -20.354589 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
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],
[
0.00007955,
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[
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-0.00039213
],
[
-0.00059715,
0.00195444,
0.0019532
],
[
0.00068017,
0.001357... | 0 | 6.810955 | pbe | true | 131c82b496bb41a37dfbc8c9d0d5a771_4_Dy2Tl6 |
[
"Er",
"N"
] | 4 | AB | ErN | Er2 N2 | 2 | [
1,
1,
1
] | 3 | [
[
16.22912302,
0,
0
],
[
-8.11456151,
14.05483282,
0
],
[
0,
0,
3.89574115
]
] | agm1000012632 | [
[
5.1683506983425005,
6.501805297160552,
1.978011067214497
],
[
2.9462981243393473,
7.552926890236456,
0.030406766122099502
],
[
5.065696788795324,
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0.0303152941198975
],
[
3.048777327377213,
6.618348673645634,
1.9782979885501948
]
] | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Er",
"Er",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
-0.07335878,
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],
[
-0.00459395,
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],
[
0.00672188,
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0.01649619
]
] | -27.482125 | [
0,
0,
0,
0
] | [
[
0.00189543,
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0.00173151
],
[
-0.00189543,
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[
0.00011113,
-0.0010619,
-0.00013656
],
[
-0.00011113,
0.0010619,
0.00013656
]
] | -0.000043 | -0.110143 | pbe | true | 2a14745d668a6f77d887505dd56ffdd8_11_Er2N2 |
[
"Er",
"Sm"
] | 12 | A5B | Er5Sm | Sm2 Er10 | 2 | [
1,
1,
1
] | 3 | [
[
5.96390295,
-1.31468186,
0
],
[
-2.74330267,
6.50347031,
0
],
[
0,
0,
10.55510382
]
] | agm003298822 | [
[
3.1017189916396406,
2.2631037800082896,
2.638775955
],
[
0.11888128836035874,
2.9256846699917105,
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],
[
1.730297986695333,
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2.638775955
],
[
1.4903022933046666,
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7.9163278649999995
],
[
-1.... | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.8333333333333334,
0.16666666666666666
] | [
[
1.0110776,
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0
],
[
-0.01536514,
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0
],
[
0,
0,
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]
] | -54.806915 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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0
],
[
0.00003894,
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0
],
[
-0.00042836,
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0
],
[
0.00042836,
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],
[
-0.00044385,
0.00174106,
-0.00119017
],
[
0.00044385,
-0.00174106,
-0.00119017
],
[
0.00... | -0.000107 | 15.839017 | pbe | true | 07e02dcc19c85073df6c086d0ad9a9ad_11_Sm2Er10 |
[
"Eu",
"O"
] | 8 | A3B | EuO3 | Eu2 O6 | 2 | [
1,
1,
1
] | 3 | [
[
3.20893564,
0,
0
],
[
0,
4.87095514,
0
],
[
0,
0,
6.67630733
]
] | agm005222104 | [
[
1.60446782,
1.9483061178093677,
0.1353846970345254
],
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[
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4.71252966758... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
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... | 49.774456 | 30.551228 | pbe | true | 6f354c6f627daca2b34148374e98634a_62_Y4Fe24 |
[
"Fe",
"Zn"
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"Fe",
"Fe",
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] | 4.942764 | 1.978407 | pbe | true | c7f66cff16b5f29226d3ff3cb38bf8ef_225_Zn1Fe2 |
[
"Ga",
"Sc"
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1,
1,
1
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"Sc",
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] | 0 | 2.646698 | pbe | true | 4b162dab6635781a48fba00a3e2a8ea1_139_Sc2Ga1 |
[
"Ga",
"Tc"
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1,
1,
1
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0,
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] | -0.000001 | 1.334055 | pbe | true | a87966d194b613f24550ac2bdc9f8478_129_Ga2Tc2 |
[
"Ga",
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1,
1,
1
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2.735713525... | [{"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Ga",
"Ga",
"Ti",
"Ti",
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... | 0 | 7.14336 | pbe | true | eaef5f9bac56bd77fc35a3395eeb771b_139_Ti3Ga4 |
[
"Gd",
"H"
] | 8 | A3B | GdH3 | Gd2 H6 | 2 | [
1,
1,
1
] | 3 | [
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0,
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[
... | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}] | [
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"H",
"H",
"H",
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... | 13.996581 | 6.415591 | pbe | true | d253fe4dca55d87bc3913131dcc1ea6c_35_Gd2H6 |