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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"B",
"La",
"Rh"
] | 5 | A3BC | BLaRh3 | La1 B1 Rh3 | 3 | [
1,
1,
1
] | 3 | [
[
4.88346996,
0,
0
],
[
0,
4.88346996,
0
],
[
0,
0,
4.88346996
]
] | agm002406501 | [
[
2.44173498,
2.44173498,
2.44173498
],
[
0,
2.44173498,
0
],
[
0,
0,
2.44173498
],
[
2.44173498,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"Rh",
"Rh",
"Rh",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.4812243,
0,
0
],
[
0,
3.4812243,
0
],
[
0,
0,
3.4812243
]
] | -24.141631 | [
0,
0.001,
0.001,
0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00301 | 5.369699 | pbe | true | 2d85cc948de8b37e72599d764e686d4f_221_La1B1Rh3 |
[
"B",
"La",
"Rh"
] | 18 | A4B4C | B4LaRh4 | La2 B8 Rh8 | 3 | [
1,
1,
1
] | 3 | [
[
4.0209847,
0,
0
],
[
0,
7.62756798,
-4e-8
],
[
0,
4e-8,
7.62756595
]
] | agm006042414 | [
[
0,
0,
0
],
[
2.01049235,
3.81378401,
3.813782955
],
[
2.44263803026922,
6.394079725678579,
2.1938042540693172
],
[
2.44263803026922,
1.2334882943214203,
5.433761655930683
],
[
0.43214568026921996,
6.007588887928274,
5.047270881041006
],... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"La",
"La",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.4444444444444444,
0.1111111111111111,
0.4444444444444444
] | [
[
5.620978,
0,
0
],
[
0,
6.264735,
-9.1e-7
],
[
0,
9.1e-7,
6.264732
]
] | -132.721861 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00092237,
-0.00086991,
-0.00048458
],
[
0.00092237,
0.00086991,
0.00048458
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[
0.00092237,
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0.00086991
],
[
-0.00092237,
-0.00086991,
-0.00048458
],
[
-0.00092237,
0.000... | -0.000001 | 5.758329 | pbe | true | dd0e1f27602ab1a12c6ee83c04e2748f_86_La2B8Rh8 |
[
"B",
"Li",
"Pd"
] | 22 | A6B4C | BLi4Pd6 | Li8 B2 Pd12 | 3 | [
1,
1,
1
] | 3 | [
[
6.31833313,
0,
0
],
[
0,
6.31833313,
0
],
[
0,
0,
7.1781358
]
] | agm006101856 | [
[
2.307427268860234,
0.851739296139766,
1.79453395
],
[
0.851739296139766,
4.010905861139766,
5.38360185
],
[
4.010905861139766,
5.466593833860235,
5.38360185
],
[
5.466593833860235,
2.307427268860234,
5.38360185
],
[
2.307427268860234,
0.85173... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"B",
"B",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] | [
[
2.5193155,
0,
0
],
[
0,
2.5193155,
0
],
[
0,
0,
2.6197982
]
] | -99.698582 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00015963,
0.00015963,
0
],
[
0.00015963,
0.00015963,
0
],
[
0.00015963,
-0.00015963,
0
],
[
-0.00015963,
-0.00015963,
0
],
[
-0.00015963,
0.00015963,
0
],
[
0.00015963,
0.00015963,
0
],
[
-0.00015963,
-0.000... | 0 | 5.580141 | pbe | true | 49e9f1545046626791fcaa294fd5f1dd_128_Li8B2Pd12 |
[
"B",
"Mg",
"Nd"
] | 3 | ABC | BMgNd | B1 Mg1 Nd1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.141469,
3.141469
],
[
3.141469,
0,
3.141469
],
[
3.141469,
3.141469,
0
]
] | oqmd-4984544 | [
[
0,
0,
0
],
[
1.570729999999998,
1.570729999999998,
1.570729999999998
],
[
4.712199999999999,
4.712199999999999,
4.712199999999999
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"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"]}] | [
"B",
"Mg",
"Nd"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.9030962,
0,
0
],
[
0,
1.9030962,
0
],
[
0,
0,
1.9030962
]
] | -12.8908 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001158 | null | pbe | true | 1cf52a88459e568e2cda3d1ebc7ff669_216_Nd1Mg1B1 |
[
"B",
"Mg",
"Ni"
] | 5 | A3BC | BMg3Ni | Mg3 Ni1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
4.70763033,
0,
0
],
[
0,
4.70763033,
0
],
[
0,
0,
4.70763033
]
] | agm002403644 | [
[
0,
0,
0
],
[
0,
2.353815165,
0
],
[
0,
0,
2.353815165
],
[
2.353815165,
0,
0
],
[
2.353815165,
2.353815165,
2.353815165
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ni",
"Mg",
"Mg",
"Mg",
"B"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
-0.3585421,
0,
0
],
[
0,
-0.3585421,
0
],
[
0,
0,
-0.3585421
]
] | -12.731695 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.247491 | pbe | true | 429cdd3c02ac63137827fabe6993f779_221_Mg3Ni1B1 |
[
"B",
"Mg",
"Re"
] | 8 | A2BC | B2MgRe | Mg2 Re2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
5.00704028,
0,
0
],
[
0,
5.00704028,
0
],
[
2.50352014,
2.50352014,
5.26140928
]
] | agm002794237 | [
[
0,
0,
0
],
[
5.00704028,
2.50352014,
2.63070464
],
[
2.50352014,
2.50352014,
0
],
[
2.50352014,
5.00704028,
2.63070464
],
[
4.156909381205209,
1.25176007,
1.31535232
],
[
0.8501308987947908,
3.7552802099999996,
1.31535232
... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Re",
"Re",
"Mg",
"Mg",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.5894717,
0,
0
],
[
0,
-0.5894717,
0
],
[
0,
0,
0.21127123
]
] | -48.817503 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00523079,
0,
0
],
[
-0.00523079,
0,
0
],
[
0,
-0.00523079,
0
],
[
0,
0.00523079,
0
]
] | 0 | 2.27185 | pbe | true | 63cc4b980a6252f2a01f154b77e24535_122_Mg2Re2B4 |
[
"B",
"Mn",
"Na"
] | 5 | A3BC | BMn3Na | Na1 Mn3 B1 | 3 | [
1,
1,
1
] | 3 | [
[
4.61796492,
0,
0
],
[
0,
4.61796492,
0
],
[
0,
0,
4.61796492
]
] | agm002405041 | [
[
0,
0,
0
],
[
2.30898246,
2.30898246,
2.30898246
],
[
0,
2.30898246,
0
],
[
0,
0,
2.30898246
],
[
2.30898246,
0,
0
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Na",
"B",
"Mn",
"Mn",
"Mn"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
7.6102753,
0,
0
],
[
0,
7.6102753,
0
],
[
0,
0,
7.6102753
]
] | -23.207955 | [
-0.016,
-0.14,
3.758,
3.812,
3.953
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 11.689968 | 4.875315 | pbe | true | a80b8f0216805ed8e1821940e013c8e8_221_Na1Mn3B1 |
[
"B",
"Mn",
"Pt"
] | 5 | A3BC | B3MnPt | Mn1 B3 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.78242563,
0,
0
],
[
0,
3.78242563,
0
],
[
0,
0,
3.78242563
]
] | agm002404306 | [
[
0,
1.891212815,
0
],
[
0,
0,
1.891212815
],
[
1.891212815,
0,
0
],
[
0,
0,
0
],
[
1.891212815,
1.891212815,
1.891212815
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"B",
"B",
"B",
"Mn",
"Pt"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
4.881268,
0,
0
],
[
0,
4.881268,
0
],
[
0,
0,
4.881268
]
] | -29.808763 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.758864 | pbe | true | 736d4dc18463a32fa5fc7b352d8b7378_221_Mn1B3Pt1 |
[
"B",
"Mo",
"P"
] | 5 | A3BC | BMo3P | B1 Mo3 P1 | 3 | [
1,
1,
1
] | 3 | [
[
4.38563443,
0,
0
],
[
0,
4.38563443,
0
],
[
0,
0,
4.38563443
]
] | agm002409005 | [
[
0,
0,
0
],
[
0,
2.192817215,
0
],
[
0,
0,
2.192817215
],
[
2.192817215,
0,
0
],
[
2.192817215,
2.192817215,
2.192817215
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Mo",
"Mo",
"Mo",
"B"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.9641871,
0,
0
],
[
0,
0.9641871,
0
],
[
0,
0,
0.9641871
]
] | -37.887224 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.139593 | pbe | true | 05cf8372d4cd6937088e4f874346f102_221_B1Mo3P1 |
[
"B",
"Mo",
"Ru"
] | 4 | A2BC | B2MoRu | B2 Mo1 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.74872367,
2.74872367
],
[
2.74872367,
0,
2.74872367
],
[
2.74872367,
2.74872367,
0
]
] | agm002640418 | [
[
2.74872367,
2.74872367,
2.74872367
],
[
0,
0,
0
],
[
1.374361835,
1.374361835,
1.374361835
],
[
4.123085505,
4.123085505,
4.123085505
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ru",
"Mo",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.3243119,
0,
0
],
[
0,
-0.3243119,
0
],
[
0,
0,
-0.3243119
]
] | -32.559237 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 4.126009 | pbe | true | 5f087e7a3576fb75f104ef5cd684a58b_225_B2Mo1Ru1 |
[
"B",
"Mo",
"Sm"
] | 9 | A6B2C | B6Mo2Sm | Sm1 B6 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
3.1729917,
0,
0
],
[
1.58649585,
5.52590493,
-0.26011425
],
[
1.58649585,
1.33755945,
5.3678878
]
] | agm003504126 | [
[
3.1729917,
3.43173219,
2.553886775
],
[
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[
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[
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0.001... | 0.000044 | 5.848443 | pbe | true | 1f4320d750dc285b3f105d1e760f5a99_71_Nd1B2Rh5 |
[
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[
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[
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[
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1,
1
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[
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0.0113... | 0 | 7.223302 | pbe | true | f8790ea59c9f142e9beb5646e6536b3b_55_Tb4B16Os4 |
[
"B",
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1,
1
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[
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0.002478... | null | 8.149034 | pbe | true | 04173effb4406d85ad0a7ba96a8fe110_63_Sc2B8Os6 |
[
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1,
1,
1
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] | 0.030807 | null | pbe | true | 0ef52dd683396555385031665b717224_71_Y1B4Os1 |
[
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1,
1,
1
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[
0,
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[
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[
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[
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] | 0 | 1.471303 | pbe | true | f9c4b3898923dcd6ff9558b5431b0b96_225_Si1B2P1 |
[
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1,
1,
1
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[
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[
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] | 2 | 17.832548 | pbe | true | d70def74d3a3d840b5fb60ea2d38bc1d_221_Rb3B1Pd1 |
[
"B",
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1,
1,
1
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[
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[
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[
"B",
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1,
1,
1
] | 3 | [
[
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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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] | 0.000277 | 2.84481 | pbe | true | e362c15f52c7121ad1841813e5bf03ed_107_Pr1B1Rh1 |
[
"B",
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1,
1,
1
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[
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[
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7.03749503... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"B",
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[
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] | -0.000001 | 1.475264 | pbe | true | a1fbfe68daa69d0836e38a03259587c3_139_Sn2B2Pt2 |
[
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1,
1,
1
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[
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2.504... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
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0.... | -0.000006 | 5.216165 | pbe | true | 76e3515aa4a3b2cc0869612762476394_186_Tl4B2Pt12 |
[
"B",
"Re",
"S"
] | 8 | A2BC | BReS2 | Re2 B2 S4 | 3 | [
1,
1,
1
] | 3 | [
[
5.01468319,
0,
0
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[
0,
5.01468319,
0
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[
2.5073416,
2.5073416,
4.53385858
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] | agm002795305 | [
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[
6... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Re",
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"S",
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[
0,
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] | -0 | 0.626288 | pbe | true | 179037a33adb05a7387fc5ef6197fd54_122_Re2B2S4 |
[
"B",
"Re",
"Ta"
] | 8 | A2BC | BRe2Ta | Ta2 Re4 B2 | 3 | [
1,
1,
1
] | 3 | [
[
3.77574579,
0,
0
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[
0,
3.77574579,
0
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[
1.8878729,
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] | agm002795361 | [
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1.8... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Re",
"Re",
"Re",
"Re",
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"B",
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"Ta"
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0.25,
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[
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[
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[
0,
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] | 0 | 5.100671 | pbe | true | 2e6ceb1eb1e74099e3f813f36730e0c8_122_Ta2Re4B2 |
[
"B",
"Re",
"Y"
] | 36 | A6B2C | B6ReY2 | Y8 Re4 B24 | 3 | [
1,
1,
1
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[
3.68400399,
0,
0
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[
0,
9.19713274,
0
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[
0,
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11.58777268
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] | agm003244770 | [
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[
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[
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... | 0.000008 | 10.474904 | pbe | true | 973e48049fbeeb47995c75d3c06908bd_55_Y8Re4B24 |
[
"B",
"Rh",
"Tl"
] | 10 | A3BC | BRh3Tl | Tl2 B2 Rh6 | 3 | [
1,
1,
1
] | 3 | [
[
4.16519399,
0,
3.40360645
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[
-2.082597,
3.60716381,
3.40360645
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[
-2.082597,
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] | agm003039674 | [
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[
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[
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5.9563112875
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[
-... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Tl",
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"B",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
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] | 2023-11-16 06:57:59 | [
0.2,
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[
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[
0,
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[
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[
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[
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[
0.00345473,
0.00... | -0.024751 | 13.458331 | pbe | true | 9324ca5335e3387d235fde56eca4baa7_167_Tl2B2Rh6 |
[
"B",
"Ru",
"Ta"
] | 10 | A3BC | BRu3Ta | Ta2 B2 Ru6 | 3 | [
1,
1,
1
] | 3 | [
[
11.31286896,
0,
1.30440339
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[
3.99545512,
2.11763719,
-2.51325636
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[
-3.99545512,
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2.51325636
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] | agm003039735 | [
[
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[
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1.5328790625047055,
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[
6.594135355902553,
2... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"B",
"B",
"Ta",
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] | 2023-11-16 06:57:59 | [
0.2,
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0.2
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[
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[
0.09123726,
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] | -92.711085 | [
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[
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[
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0,
... | 0.000266 | 7.830621 | pbe | true | fd13d5cf8654262f812a188bf481e4a1_12_Ta2B2Ru6 |
[
"B",
"Sc",
"Tc"
] | 10 | A2B2C | BSc2Tc2 | Sc4 Tc4 B2 | 3 | [
1,
1,
1
] | 3 | [
[
6.25827725,
0,
0
],
[
0,
6.25827725,
0
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[
0,
0,
4.04943369
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] | agm002959754 | [
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0
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[
3.129138625,
3.129138625,
0... | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
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"Sc",
"B",
"B",
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"Tc",
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] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
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[
1.7350441,
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0
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[
0,
1.7350441,
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[
0,
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] | -73.967494 | [
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[
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[
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... | 0 | 11.383122 | pbe | true | ff622d94c587ba6462278d40d93e68a3_127_Sc4Tc4B2 |
[
"B",
"Sb",
"Zn"
] | 7 | A4B2C | BSb2Zn4 | Zn4 B1 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
4.12860993,
0,
0
],
[
0,
4.12860993,
0
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[
2.06430497,
2.06430497,
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] | agm001070151 | [
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4.1286099330716555,
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[
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2.16835642710864
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[
2.0643049686197212,
2.0643049686197212,
5.68642282289136
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[
... | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Sb",
"Sb",
"Zn",
"Zn",
"Zn",
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"B"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
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3.0587864,
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[
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[
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] | -18.388996 | [
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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 | 2.483976 | pbe | true | 8e310033852f0d4e5ddb36543364a459_139_Zn4B1Sb2 |
[
"B",
"Sm",
"Tc"
] | 9 | A6B2C | B6SmTc2 | Sm1 Tc2 B6 | 3 | [
1,
1,
1
] | 3 | [
[
3.17195189,
0,
0
],
[
1.58597595,
5.46225364,
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[
1.58597595,
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] | agm003504146 | [
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2.55645686
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[
1.585975932226877,
3.167562202621789,
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[
4.757927857773123... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Tc",
"Tc",
"B",
"B",
"B",
"B",
"B",
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] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
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[
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[
0,
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] | -69.652598 | [
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[
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0,
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[
0,
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... | -0.000002 | 3.582122 | pbe | true | f562b539ed861e709bda98e7e7382af2_71_Sm1Tc2B6 |
[
"B",
"Sn",
"Te"
] | 8 | A2BC | BSn2Te | Sn4 B2 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
6.28584852,
0,
0
],
[
0,
6.28584852,
0
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[
3.14292426,
3.14292426,
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]
] | agm002794737 | [
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3.14292426,
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0
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3.14292426,
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[
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4.085507108855324,
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[
2.200341411144677,
4.7143863900000005,
1.347766845... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"Te",
"Te",
"Sn",
"Sn",
"Sn",
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] | 2023-11-16 06:57:59 | [
0.25,
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[
0,
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[
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] | -33.189342 | [
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0.0095468,
0
],
[
0,
-0.0095468,
0
]
] | 0 | 4.897847 | pbe | true | 63f1f6bf028f9536e74fb602890887b6_122_Sn4B2Te2 |
[
"B",
"Ta",
"Tc"
] | 10 | A3BC | B3TaTc | Ta2 Tc2 B6 | 3 | [
1,
1,
1
] | 3 | [
[
3.03477482,
0,
0
],
[
0,
3.39623362,
0
],
[
0,
-1.69811681,
9.32392632
]
] | agm003728977 | [
[
0.758693705,
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1.3557022435414752
],
[
2.276081115,
1.6981185081168095,
7.968224076458525
],
[
0.758693705,
1.6981150949020218,
5.601841506246012
],
[
2.276081115,
0.0000017150979781690402,
3.722084813753988
],
[
0.758693... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ta",
"Ta",
"Tc",
"Tc",
"B",
"B",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-0.01976902,
0,
0
],
[
0,
0.0310027,
0
],
[
0,
0,
0.25011054
]
] | -90.215331 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00110237
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[
0,
0,
-0.00110237
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[
0,
0,
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[
0,
0,
0.00498734
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[
0,
0,
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[
0,
0,
0.00101162
],
[
0,
0,
0.00123165
],
[
0,
0,
-0.00123165
],
[
0,... | 0.000106 | 4.528692 | pbe | true | cea0303450f7bb39a180d2921465452b_63_Ta2Tc2B6 |
[
"B",
"Tc",
"Tl"
] | 8 | A2BC | BTcTl2 | Tl4 Tc2 B2 | 3 | [
1,
1,
1
] | 3 | [
[
9.76391934,
0,
0
],
[
0,
9.76391934,
0
],
[
4.88195967,
4.88195967,
2.03656244
]
] | agm002793469 | [
[
4.8866179382779205,
2.440979835,
0.50914061
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[
4.877301401722079,
7.322939505,
0.50914061
],
[
7.322939504999999,
9.75926107172208,
1.52742183
],
[
12.204899175,
9.76857760827792,
1.52742183
],
[
4.88195967,
4.88195967,
0
],
[
4... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"B",
"B",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-2.962362,
0,
0
],
[
0,
-2.962362,
0
],
[
0,
0,
3.349331
]
] | -36.064238 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00089601,
0,
0
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[
0.00089601,
0,
0
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[
0,
0.00089601,
0
],
[
0,
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0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.920353 | pbe | true | 3069fb4cf5694d23d6f2fd1b07a4da0d_141_Tl4Tc2B2 |
[
"Ba",
"Bi",
"Li"
] | 11 | A4B4C3 | Ba3Bi4Li4 | Ba3 Li4 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
4.98196289,
-0.00000287,
0.00444205
],
[
0.00031703,
4.96957434,
0.0037164
],
[
2.47680546,
2.47569747,
14.29582754
]
] | agm003381012 | [
[
2.4798966528174664,
4.962898370188152,
9.829502413459368
],
[
4.979351125331793,
2.4824765804120883,
4.4747030363306
],
[
2.4768244529970715,
2.4757924463652885,
14.295424600100947
],
[
4.970808727018699,
2.477628638700271,
11.503031809244009
],
[
... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Ba",
"Ba",
"Ba",
"Li",
"Li",
"Li",
"Li",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
0.36363636363636365,
0.36363636363636365
] | [
[
0.13733841,
-0.00201251,
0.00437612
],
[
-0.00201253,
0.21403015,
0.00477352
],
[
0.00437618,
0.00477349,
0.07123529
]
] | -37.017821 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00026098,
0.00049402,
0.0000811
],
[
0.00023783,
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],
[
0.00001084,
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0.00067474
],
[
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0.00098872
],
[
-0.00193166,
0.0015812,
0.00053377
],
[
0.00191139,
-0.0015383... | -0.000032 | 1.239444 | pbe | true | 83559aaa55b4c0066a449a71ccdfaed6_71_Ba3Li4Bi4 |
[
"Ba",
"Bi",
"Rh"
] | 12 | A4BC | BaBi4Rh | Ba2 Bi8 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
7.29237562,
0.00227907,
0.0003868
],
[
-0.00372674,
6.50739619,
-1.7565341
],
[
-3.64458781,
-4.68530365,
9.66044507
]
] | agm003748901 | [
[
5.5083021015514335,
4.881178015777043,
-1.3160156510185912
],
[
-1.8642410315514342,
-3.0568064057770434,
9.22031342101859
],
[
1.6375572681755652,
-3.3735420537026157,
7.565166344538639
],
[
5.2803678545407715,
1.9422744058223798,
1.2167051234618644
]... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Ba",
"Ba",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
1.0507795,
0.00610244,
0.0211578
],
[
0.00610241,
0.97252464,
0.06280082
],
[
0.0211578,
0.06280072,
0.9376979
]
] | -52.830391 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0046094,
0.00065075,
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],
[
-0.0046094,
-0.00065075,
0.00090869
],
[
-0.00310971,
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-0.00246611
],
[
-0.00305876,
0.00331362,
0.002496
],
[
0.00310971,
0.00152956,
0.00246611
],
[
0.00305876,
-0.00331362... | 0 | 6.844895 | pbe | true | fc0a8a31cde5c3207185f17817de53fe_15_Ba2Bi8Rh2 |
[
"Ba",
"Br",
"Sr"
] | 4 | A2BC | BaBr2Sr | Ba1 Sr1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
8.52748114,
0.01411524,
0.00856229
],
[
7.33092776,
4.35610286,
0.00856229
],
[
7.33092776,
2.02023755,
3.85931933
]
] | agm004077023 | [
[
5.7973341650000005,
1.5976139125,
0.9691109775
],
[
17.392002495,
4.7928417375,
2.9073329325
],
[
22.897655618049722,
6.310074965124944,
3.8276850681534818
],
[
11.886349371950278,
3.2756085098750556,
1.9869807968465183
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Ba",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.53958476,
-0.03702989,
-0.02246229
],
[
-0.03702989,
0.6637522,
-0.0061901
],
[
-0.02246229,
-0.0061901,
0.6702019
]
] | -12.762158 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0024935,
0.00068715,
0.00041683
],
[
-0.0024935,
-0.00068715,
-0.00041683
]
] | 0.00036 | 2.862278 | pbe | true | 184b1903b8ec10156c7a948ce2cec5e1_166_Ba1Sr1Br2 |
[
"Ba",
"Ca",
"K"
] | 3 | ABC | BaCaK | K1 Ba1 Ca1 | 3 | [
1,
1,
1
] | 3 | [
[
4.26113244,
0,
0
],
[
-2.13056622,
3.69024894,
0
],
[
0,
0,
10.90831982
]
] | agm003900437 | [
[
0,
0,
0.20165327277328582
],
[
2.1305662413056625,
1.2300829676991702,
3.5362390479391315
],
[
-2.1305662258659242e-8,
2.46016597230083,
7.170427499287584
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ba",
"Ca",
"K"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.5882509,
0,
0
],
[
0,
0.5882509,
0
],
[
0,
0,
0.51349103
]
] | -4.709943 | [
0,
0,
0
] | [
[
0,
0,
-0.00014948
],
[
0,
0,
-0.00101403
],
[
0,
0,
0.00116351
]
] | 0.000176 | 3.701798 | pbe | true | 53d443647642a25c71fbba9d3b305a0d_156_K1Ba1Ca1 |
[
"Ba",
"Ca",
"Nb"
] | 5 | A3BC | BaCaNb3 | Ba1 Ca1 Nb3 | 3 | [
1,
1,
1
] | 3 | [
[
5.17782736,
0,
0
],
[
0,
5.17782736,
0
],
[
0,
0,
5.17782736
]
] | agm002441343 | [
[
0,
2.58891368,
0
],
[
0,
0,
2.58891368
],
[
2.58891368,
0,
0
],
[
0,
0,
0
],
[
2.58891368,
2.58891368,
2.58891368
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Nb",
"Nb",
"Nb",
"Ca",
"Ba"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.955592,
0,
0
],
[
0,
0.955592,
0
],
[
0,
0,
0.955592
]
] | -23.699575 | [
0.469,
0.381,
0.638,
0.1,
0.067
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.105533 | 8.365547 | pbe | true | 08feef77b2df41986a2275703c6bf509_221_Ba1Ca1Nb3 |
[
"Ba",
"Cd",
"Gd"
] | 4 | A2BC | Ba2CdGd | Ba2 Gd1 Cd1 | 3 | [
1,
1,
1
] | 3 | [
[
3.90883927,
0,
0
],
[
1.95441964,
3.38515411,
0
],
[
1.95441964,
1.1283847,
12.90815774
]
] | agm001999703 | [
[
0,
0,
0
],
[
1.9544215934716034,
1.1283858293327367,
9.236948468085023
],
[
5.863256956528397,
3.3851529806672636,
3.6712092719149774
],
[
3.908839275,
2.256769405,
6.45407887
]
] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}] | [
"Gd",
"Ba",
"Ba",
"Cd"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.2844036,
0,
0
],
[
0,
1.2844036,
0
],
[
0,
0,
1.2798849
]
] | -17.882857 | [
7.223,
-0.012,
-0.012,
-0.002
] | [
[
0,
0,
0
],
[
0,
0,
0.00113508
],
[
0,
0,
-0.00113508
],
[
0,
0,
0
]
] | 7.6503 | 8.92477 | pbe | true | 785480195c0196ce56c2652e5efd1844_166_Ba2Gd1Cd1 |
[
"Ba",
"Cd",
"Hg"
] | 12 | A9B2C | BaCd9Hg2 | Ba1 Cd9 Hg2 | 3 | [
1,
1,
1
] | 3 | [
[
5.93723765,
0.00000197,
1.76700748
],
[
2.70567627,
5.28489392,
1.76700748
],
[
0.256555,
0.15687613,
9.99612693
]
] | agm005914729 | [
[
0,
0,
0
],
[
5.750045215669507,
3.5159890068096256,
2.3959856064451435
],
[
3.1494237043304945,
1.925783013190375,
11.134156283554857
],
[
4.44973446,
2.7208860099999996,
6.765070945000001
],
[
3.5663118788006543,
2.1806982318819075,
4.10... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}] | [
"Ba",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Cd",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.75,
0.16666666666666666
] | [
[
5.5534563,
-0.00910423,
0.0500519
],
[
-0.00910423,
5.562778,
0.03060533
],
[
0.0500519,
0.03060533,
5.400144
]
] | -11.804829 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00047508,
0.0002905,
-0.00159629
],
[
-0.00047508,
-0.0002905,
0.00159629
],
[
0,
0,
0
],
[
0.00265623,
0.00162421,
0.00058619
],
[
-0.0025445,
0.00162421,
-0.00096163
],
[
0.00028619,
-0.0030051... | 0 | 4.683574 | pbe | true | 7d639bb63c56c4e7109ace7b71bb3cd0_166_Ba1Cd9Hg2 |
[
"Ba",
"Cr",
"Mg"
] | 4 | A2BC | BaCr2Mg | Ba1 Mg1 Cr2 | 3 | [
1,
1,
1
] | 3 | [
[
10.35152812,
-0.03035214,
-0.01784913
],
[
9.78084983,
3.38969502,
-0.01784913
],
[
9.78084983,
1.63205898,
2.97098206
]
] | agm004097151 | [
[
22.434920835,
3.743551395,
2.20146285
],
[
29.580048864605356,
4.935806727630985,
2.902590080684516
],
[
15.28979280539464,
2.551296062369015,
1.500335619315484
],
[
7.478306945,
1.247850465,
0.7338209499999999
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ba",
"Cr",
"Cr",
"Mg"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.1448451,
-0.01909097,
-0.01122679
],
[
-0.01909097,
1.2560707,
-0.00187333
],
[
-0.01122679,
-0.00187333,
1.2581547
]
] | -18.625002 | [
-0.148,
3.833,
3.833,
-0.026
] | [
[
0,
0,
0
],
[
-0.00428455,
-0.00071493,
-0.00042043
],
[
0.00428455,
0.00071493,
0.00042043
],
[
0,
0,
0
]
] | 8.350265 | 4.954407 | pbe | true | f31a2f3f47d68682e24c06f24a19ab15_166_Ba1Mg1Cr2 |
[
"Ba",
"Cr",
"In"
] | 4 | A2BC | BaCr2In | Ba1 Cr2 In1 | 3 | [
1,
1,
1
] | 3 | [
[
5.44001589,
-0.98877952,
-0.52383231
],
[
1.67325519,
5.26988506,
0.52383481
],
[
-2.81676355,
-3.36988308,
3.39935751
]
] | agm004217516 | [
[
1.1116995130901932,
1.9631836524863968,
1.9615967516594752
],
[
3.78288753199005,
0.6021014671114249,
3.3993598294853
],
[
3.3770368579101464,
-0.9362686721077522,
1.4377633311387983
],
[
1.0612631637421628,
-1.0359017847912186,
3.399358872954775
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Ba",
"Cr",
"Cr",
"In"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.8519738,
0.22681645,
-0.03524409
],
[
0.22681645,
2.6116168,
0.05856489
],
[
-0.03524409,
0.05856489,
2.557409
]
] | -21.667512 | [
0.037,
3.571,
-3.582,
-0.031
] | [
[
-0.00121311,
-0.00073011,
0
],
[
0.00053087,
0.0003195,
0
],
[
0.00272047,
0.00163731,
0
],
[
-0.00203823,
-0.00122671,
0
]
] | -0.11204 | 2.541318 | pbe | true | 665310fd3be687f920068bcb3d7b776b_44_Ba1Cr2In1 |
[
"Ba",
"Cr",
"Tc"
] | 4 | A2BC | BaCrTc2 | Ba1 Cr1 Tc2 | 3 | [
1,
1,
1
] | 3 | [
[
4.66074095,
-0.00194609,
0.00572325
],
[
3.59079561,
2.97131232,
0.00572325
],
[
1.48662439,
0.53497094,
6.2343951
]
] | agm004096990 | [
[
7.3036207125,
2.6282528774999996,
4.684381200000001
],
[
2.4345402375,
0.8760842925,
1.5614604
],
[
8.057819317069562,
2.8996558876909577,
0.760817231632527
],
[
5.062797717930438,
1.8218789273090423,
2.3735500683674733
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Ba",
"Cr",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.8102767,
-0.00140078,
0.15638436
],
[
-0.00140078,
2.8136652,
0.05627588
],
[
0.15638448,
0.05627592,
2.7406816
]
] | -29.240477 | [
0,
0.005,
-0.002,
-0.002
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00005172,
-0.00001861,
0.0007264
],
[
0.00005172,
0.00001861,
-0.0007264
]
] | 0.000199 | 4.380419 | pbe | true | 5f13f6f0854e9231632ba50523b77096_12_Ba1Cr1Tc2 |
[
"Ba",
"Dy",
"Na"
] | 6 | ABC | BaDyNa | Ba2 Na2 Dy2 | 3 | [
1,
1,
1
] | 3 | [
[
3.85541035,
0.01091408,
0.15798408
],
[
1.93545857,
3.33441272,
0.15798408
],
[
1.17618489,
0.67947019,
19.50466667
]
] | agm001052092 | [
[
0.3727614501434529,
0.2153405438764827,
4.334827905929642
],
[
4.350120634579607,
2.5130209888467787,
1.8980279799360105
],
[
4.134890694258109,
2.3886848130510385,
7.615590469524605
],
[
1.7604401728169647,
1.016988597816765,
18.122364519715106
],
[... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
"Dy",
"Dy",
"Na",
"Na",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.04322318,
0.04608202,
0.01946841
],
[
0.04608202,
-0.00992517,
0.01124671
],
[
0.01946832,
0.01124665,
0.06176521
]
] | -14.403058 | [
0.076,
0.076,
0,
0,
0,
0
] | [
[
0.00237851,
0.00137404,
-0.00577188
],
[
-0.00292904,
-0.00169208,
0.00507502
],
[
0.00035229,
0.00020351,
-0.00196905
],
[
0.00077834,
0.00044964,
0.00531311
],
[
-0.00378508,
-0.0021866,
0.00281591
],
[
0.00320498,
0.0018514... | 0.222078 | 8.859129 | pbe | true | fce53acb96fbfbe72d41836f5ff640fc_12_Ba2Na2Dy2 |
[
"Ba",
"F",
"Rh"
] | 6 | ABC | BaFRh | Ba2 Rh2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
3.863004,
0,
0
],
[
0,
3.863004,
0
],
[
0,
0,
8.89783583
]
] | agm003064436 | [
[
0,
1.931502,
0.27288123165011413
],
[
1.931502,
0,
8.624954598349886
],
[
0,
1.931502,
6.1971432550940495
],
[
1.931502,
0,
2.7006925749059505
],
[
0,
0,
4.448917915
],
[
1.931502,
1.931502,
4.448917915
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Rh",
"Ba",
"Ba",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.6489804,
0,
0
],
[
0,
1.6489804,
0
],
[
0,
0,
0.23754737
]
] | -32.279845 | [
0.41,
0.414,
-0.009,
-0.009,
-0.001,
-0.001
] | [
[
0,
0,
0.00406651
],
[
0,
0,
-0.00406651
],
[
0,
0,
0.00340883
],
[
0,
0,
-0.00340883
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.775609 | 1.904156 | pbe | true | 16d2f348399ce78a513bffe6ead76719_129_Ba2Rh2F2 |
[
"Ba",
"F",
"Mn"
] | 7 | A5BC | BaF5Mn | Ba1 Mn1 F5 | 3 | [
1,
1,
1
] | 3 | [
[
3.65412277,
0,
-0.00006942
],
[
0,
3.65412179,
0.00003521
],
[
-0.00015003,
0.00007551,
7.12950341
]
] | agm005790277 | [
[
0,
0,
0
],
[
-0.000075015,
0.000037755,
3.564751705
],
[
1.827061385,
1.827060895,
-0.000017105
],
[
1.8270153567002725,
0.0000250051304592,
2.360899773791807
],
[
3.654073087577502,
1.8270822460086693,
2.360882668826017
],
[
1.82... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}] | [
"Ba",
"Mn",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] | [
[
2.386737,
0,
-0.00009554
],
[
0,
2.386736,
0.00004826
],
[
-0.00009554,
0.00004826,
2.3852456
]
] | -37.608386 | [
0.001,
4.119,
0,
-0.051,
-0.051,
-0.051,
-0.051
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-8e-8,
4e-8,
0.0040334
],
[
-8e-8,
4e-8,
0.0040334
],
[
8e-8,
-4e-8,
-0.0040334
],
[
8e-8,
-4e-8,
-0.0040334
]
] | 4.021936 | 3.663114 | pbe | true | b07c4903031ce34010b48e69f436e420_123_Ba1Mn1F5 |
[
"Ba",
"Fe",
"Mo"
] | 5 | A3BC | Ba3FeMo | Ba3 Fe1 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
5.7566233,
0,
0
],
[
0,
5.7566233,
0
],
[
0,
0,
5.7566233
]
] | agm002477404 | [
[
2.87831165,
2.87831165,
2.87831165
],
[
0,
2.87831165,
0
],
[
0,
0,
2.87831165
],
[
2.87831165,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Mo",
"Ba",
"Ba",
"Ba",
"Fe"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.09186363,
0,
0
],
[
0,
0.09186363,
0
],
[
0,
0,
0.09186363
]
] | -19.013091 | [
3.523,
-0.047,
-0.043,
-0.041,
0.069
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.001921 | 9.089065 | pbe | true | c6866ba776cbc684671e46e49d09988a_221_Ba3Fe1Mo1 |
[
"Ba",
"Fe",
"Mn"
] | 4 | A2BC | BaFe2Mn | Ba1 Mn1 Fe2 | 3 | [
1,
1,
1
] | 3 | [
[
9.24524689,
0.02117399,
0.01246408
],
[
8.72497557,
3.05775075,
0.01246408
],
[
8.72497557,
1.49489208,
2.6674506
]
] | agm004203920 | [
[
20.0213985225,
3.430362615,
2.01928407
],
[
26.123422926714742,
4.475851838368307,
2.634711641672126
],
[
13.919374118285258,
2.384873391631693,
1.403856498327874
],
[
6.6737995075,
1.1434542049999998,
0.67309469
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Ba",
"Fe",
"Fe",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.2028904,
-0.00214991,
-0.00126554
],
[
-0.00214991,
5.2150702,
-0.00021683
],
[
-0.00126554,
-0.00021683,
5.215311
]
] | -23.601236 | [
-0.032,
2.659,
2.659,
1.944
] | [
[
0,
0,
0
],
[
0.00193296,
0.00033118,
0.00019495
],
[
-0.00193296,
-0.00033118,
-0.00019495
],
[
0,
0,
0
]
] | 7.268431 | 5.693308 | pbe | true | e3695f8d4777f8c522ea12c258b714e2_166_Ba1Mn1Fe2 |
[
"Ba",
"Fe",
"O"
] | 18 | A5B2C2 | Ba2Fe2O5 | Ba4 Fe4 O10 | 3 | [
1,
1,
1
] | 3 | [
[
5.53195371,
-0.0369682,
-1.80205772
],
[
-0.76623197,
5.47183599,
-1.82461353
],
[
0.09515631,
0.1465746,
9.36159149
]
] | agm005566081 | [
[
0.5222332392257891,
0.7594177665377947,
6.3326225898451565
],
[
4.338644810774211,
4.822024623462204,
-0.5977023498451558
],
[
3.040514501690432,
3.3582856448348886,
4.519816912162804
],
[
1.820363548309568,
2.2231567451651113,
1.215103327837197
],
[... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
[
0.90688014,
0.01458833,
-0.05240081
],
[
0.01458895,
0.91416377,
-0.06171887
],
[
-0.05240105,
-0.06171866,
0.8047434
]
] | -115.469596 | [
-0.005,
-0.005,
-0.005,
-0.005,
4.3,
4.3,
-4.17,
-4.17,
0.19,
0.21,
0.21,
0.19,
-0.095,
-0.095,
-0.095,
-0.095,
-0.262,
-0.262
] | [
[
-0.00043831,
0.00051347,
0.00024274
],
[
0.00043831,
-0.00051347,
-0.00024274
],
[
0.00059236,
-0.00033543,
0.00022648
],
[
-0.00059236,
0.00033543,
-0.00022648
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00100578,
0.0021... | 0.000009 | -0.015289 | pbe | true | cfa38cf886d2f96c2c5e40e14cc5bbbc_69_Ba4Fe4O10 |
[
"Ba",
"Fe",
"Zn"
] | 4 | A2BC | Ba2FeZn | Ba2 Zn1 Fe1 | 3 | [
1,
1,
1
] | 3 | [
[
4.71847029,
-0.29924957,
0.16565106
],
[
3.03669795,
3.62380708,
0.16565106
],
[
1.61128283,
0.69073968,
8.42860711
]
] | agm004056010 | [
[
1.6076255542185045,
0.689171845082803,
8.235357004904555
],
[
4.686882810781496,
2.009216429917197,
4.573204720095443
],
[
7.024838302500001,
3.0114728925,
6.5699319224999995
],
[
2.3416127675,
1.0038242975,
2.1899773075
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ba",
"Ba",
"Fe",
"Zn"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.193892,
-0.10006125,
-0.06609469
],
[
-0.10006125,
1.3844088,
-0.02833409
],
[
-0.06609471,
-0.02833409,
1.2448554
]
] | -11.430694 | [
-0.09,
-0.09,
2.723,
-0.025
] | [
[
-0.00051538,
-0.00022094,
-0.00012039
],
[
0.00051538,
0.00022094,
0.00012039
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.072303 | 5.70505 | pbe | true | d9afbf4c12aeddb2fe973b8122425ee2_12_Ba2Zn1Fe1 |
[
"Ba",
"Ga",
"Sb"
] | 48 | A5B4C3 | Ba3Ga4Sb5 | Ba12 Ga16 Sb20 | 3 | [
1,
1,
1
] | 3 | [
[
4.46821037,
0,
0
],
[
0,
13.67965892,
0
],
[
0,
0,
25.67393351
]
] | agm003251256 | [
[
2.234105185,
0.6741568469977639,
0.1138251274772499
],
[
2.234105185,
8.128043898072525,
12.524700606722579
],
[
0,
5.551615021927476,
25.361667361722578
],
[
0,
13.005502073002235,
12.950791882477251
],
[
0,
3.9021897372587078,
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[
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[
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1
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[
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0.00099... | 0 | 3.051086 | pbe | true | cdeef73fa44fdae221fbb585eeda4946_12_Ba2Ni2Hg2 |
[
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[
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... | 0.000008 | 10.822795 | pbe | true | df9e3a89e8eeee239a59c3e055167f03_189_Ba3Mg3Zn3 |
[
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1
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]
] | 7.594203 | 3.016745 | pbe | true | 21b8daeea53db7a9118329d4434b3db6_139_Ba1Mn2Sn2 |
[
"Ba",
"Mo",
"Se"
] | 14 | A3B3C | BaMo3Se3 | Ba2 Mo6 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
9.06278854,
4e-8,
0
],
[
-4.53139455,
7.84860494,
0
],
[
0,
0,
4.52213317
]
] | agm003214555 | [
[
-0.000004718061030264807,
5.2324059228683,
1.1305332925
],
[
4.53139870806103,
2.6161990571317,
3.3915998775
],
[
-3.5293960675276654,
6.674093469924859,
1.1305332925
],
[
3.013228924220028,
7.568104622466502,
1.1305332925
],
[
0.5161529891245471... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Ba",
"Ba",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
[
3.3742054,
-2.6e-7,
0
],
[
4e-8,
3.374205,
0
],
[
0,
0,
3.4355593
]
] | -101.171483 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01846006,
-0.02433076,
0
],
[
-0.03030109,
-0.0038215,
0
],
[
0.01184103,
0.02815227,
0
],
[
-0.01846006,
0.02433076,
0
],
[
0.03030109,
0.0038215,
0
],
[
-0.01184103,
... | -0.000013 | 6.915151 | pbe | true | bce4c180c587050217a22816cfa92570_176_Ba2Mo6Se6 |
[
"Ba",
"Ni",
"Zn"
] | 6 | A4BC | Ba4NiZn | Ba4 Zn1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
5.04781229,
5.04781229
],
[
5.04781229,
0,
5.04781229
],
[
5.04781229,
5.04781229,
0
]
] | agm005438385 | [
[
3.790615972933359,
6.305008657544765,
6.305008657544765
],
[
6.305008657544765,
6.305008657544765,
3.790615972933359
],
[
6.305008657544765,
3.790615972933359,
6.305008657544765
],
[
3.790615972933359,
3.790615972933359,
3.790615972933359
],
[
0,... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Zn",
"Ni"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
-0.55446184,
0,
0
],
[
0,
-0.55446184,
0
],
[
0,
0,
-0.55446184
]
] | -9.7095 | [
0.006,
0.006,
0.006,
0.006,
0.001,
0.449
] | [
[
0.00181646,
-0.00181646,
-0.00181646
],
[
-0.00181646,
-0.00181646,
0.00181646
],
[
-0.00181646,
0.00181646,
-0.00181646
],
[
0.00181646,
0.00181646,
0.00181646
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.406605 | 9.114697 | pbe | true | 222820a96ab823a5f5c959880e7797dd_216_Ba4Zn1Ni1 |
[
"Ba",
"O",
"Ta"
] | 4 | A2BC | BaO2Ta | Ba1 Ta1 O2 | 3 | [
1,
1,
1
] | 3 | [
[
2.03207589,
0,
6.5569542
],
[
-1.01603795,
1.75982935,
6.5569542
],
[
-1.01603795,
-1.75982935,
6.5569542
]
] | agm002777454 | [
[
0,
0,
0
],
[
-8.670094197179704e-9,
-6.969207865057569e-17,
17.054823173725694
],
[
-1.3299057980018794e-9,
-6.908573559581299e-18,
2.616039426274308
],
[
-4.999999969612645e-9,
0,
9.8354313
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Ba",
"O",
"O",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
28.371624,
0,
0
],
[
0,
28.371624,
0
],
[
0,
0,
28.814476
]
] | -30.323269 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.01316863
],
[
0,
0,
0.01316863
],
[
0,
0,
0
]
] | 0.000013 | 2.767645 | pbe | true | c32aecfed7a34d1d7503a375ad68b2de_166_Ba1Ta1O2 |
[
"Ba",
"P",
"Ta"
] | 4 | A2BC | BaPTa2 | Ba1 Ta2 P1 | 3 | [
1,
1,
1
] | 3 | [
[
3.33422976,
0.42366047,
0
],
[
-0.4235471,
3.33424417,
0
],
[
0,
0,
7.86489611
]
] | agm004047877 | [
[
1.45534133,
1.87895232,
1.9662240275
],
[
1.45534133,
1.87895232,
5.8986720825
],
[
0,
0,
7.150270414225903
],
[
0,
0,
4.647073750774097
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Ba",
"P",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.1926073,
0.00003926,
0
],
[
0.00003926,
1.1926275,
0
],
[
0,
0,
1.2643164
]
] | -29.8623 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00057344
],
[
0,
0,
-0.00057344
]
] | 0 | 3.166776 | pbe | true | 8c711edaf8021c1e8dca6496eaedae55_123_Ba1Ta2P1 |
[
"Ba",
"Pd",
"Pr"
] | 4 | A2BC | BaPd2Pr | Ba1 Pr1 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
3.71831951,
0,
0
],
[
0,
5.35155564,
0
],
[
0,
0,
5.35155564
]
] | agm001218705 | [
[
1.859159755,
2.67577782,
2.67577782
],
[
1.859159755,
0,
0
],
[
0,
0,
2.67577782
],
[
0,
2.67577782,
0
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pr",
"Ba",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.207542,
0,
0
],
[
0,
2.3553786,
0
],
[
0,
0,
2.3553786
]
] | -19.200728 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 1.857412 | pbe | true | 29266f702bb813b0536933cf437756f1_123_Ba1Pr1Pd2 |
[
"Ba",
"Pt",
"Si"
] | 4 | A2BC | BaPtSi2 | Ba1 Si2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
3.99010439,
1e-8,
-1.49118754
],
[
-0.55728831,
3.95099525,
-1.49118755
],
[
0.15764315,
0.18143972,
6.50575453
]
] | agm005702344 | [
[
0.4959347000371483,
0.5707955489044898,
1.3270169314351083
],
[
3.4811521126506006,
1.710425224608065,
3.230897172844481
],
[
1.2074557626506008,
3.685922844608065,
3.230897167844481
],
[
2.84906905279666,
3.2791326941996126,
1.5395690504726474
]
] | [{"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": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ba",
"Si",
"Si",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.7438593,
0.00227174,
0.00528095
],
[
0.00227174,
1.7445004,
0.00607824
],
[
0.00528095,
0.00607824,
1.7560166
]
] | -20.13924 | [
0,
0,
0,
0
] | [
[
-0.00082636,
-0.0009511,
-0.00221116
],
[
-0.00012737,
-0.0001466,
-0.00034082
],
[
-0.00012737,
-0.0001466,
-0.00034082
],
[
0.0010811,
0.00124429,
0.00289279
]
] | -0 | 3.511349 | pbe | true | 1aeff4d51550c8fe2bbd4937be00d99c_107_Ba1Si2Pt1 |
[
"Ba",
"Pt",
"Zn"
] | 4 | A2BC | BaPtZn2 | Ba1 Zn2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.5660889,
3.5660889
],
[
3.5660889,
0,
3.5660889
],
[
3.5660889,
3.5660889,
0
]
] | agm002751079 | [
[
1.78304445,
1.78304445,
1.78304445
],
[
5.34913335,
5.34913335,
5.34913335
],
[
0,
0,
0
],
[
3.5660889,
3.5660889,
3.5660889
]
] | [{"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": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Ba",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.6478493,
0,
0
],
[
0,
3.6478493,
0
],
[
0,
0,
3.6478493
]
] | -11.043855 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.447789 | pbe | true | fb7500a594f2721b96569f6729cece2a_225_Ba1Zn2Pt1 |
[
"Be",
"Cd",
"K"
] | 6 | ABC | BeCdK | K2 Be2 Cd2 | 3 | [
1,
1,
1
] | 3 | [
[
2.92128288,
0,
0.00511682
],
[
0,
4.17114372,
0
],
[
-0.36987905,
0,
12.38615842
]
] | agm002037435 | [
[
2.450612896056544,
0,
7.915576878008469
],
[
2.6355524210565444,
2.08557186,
1.7224976680084694
],
[
2.332561661468782,
0,
11.180047297414871
],
[
2.517501186468782,
2.08557186,
4.986968087414872
],
[
1.173982609247974,
0,
2.0787835339236... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"K",
"K",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.762453,
0,
0.17846459
],
[
0,
2.7850096,
0
],
[
0.17846449,
0,
2.6164525
]
] | -8.868484 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00101782,
0,
0.00504995
],
[
0.00101782,
0,
0.00504995
],
[
0.00066019,
0,
-0.00067333
],
[
0.00066019,
0,
-0.00067333
],
[
-0.00167801,
0,
-0.00437662
],
[
-0.00167801,
0,
-0.00437662
]
] | -0.000004 | 1.513489 | pbe | true | 81fe637c9642a5e348c614d57dfd2e5f_8_K2Be2Cd2 |
[
"Be",
"Cd",
"Tl"
] | 6 | A4BC | BeCdTl4 | Be1 Tl4 Cd1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.52649437,
4.52649437
],
[
4.52649437,
0,
4.52649437
],
[
4.52649437,
4.52649437,
0
]
] | agm005479377 | [
[
6.789741555,
6.789741555,
6.789741555
],
[
3.397036252406608,
5.655952442328448,
5.655952442328448
],
[
5.655952442328448,
5.655952442328448,
3.397036252406608
],
[
5.655952442328448,
3.397036252406608,
5.655952442328448
],
[
3.397036252406608,
... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Tl",
"Tl",
"Tl",
"Tl",
"Cd"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
2.0412328,
0,
0
],
[
0,
2.0412328,
0
],
[
0,
0,
2.0412328
]
] | -10.355409 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00006292,
0.00006292,
0.00006292
],
[
0.00006292,
0.00006292,
-0.00006292
],
[
0.00006292,
-0.00006292,
0.00006292
],
[
-0.00006292,
-0.00006292,
-0.00006292
],
[
0,
0,
0
]
] | -0.000076 | 4.378186 | pbe | true | 69139d9da986b885fc2848ca757909d3_216_Be1Tl4Cd1 |
[
"Be",
"Cr",
"N"
] | 8 | A2BC | Be2CrN | Be4 Cr2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
5.90189488,
0,
0
],
[
0,
5.90189488,
0
],
[
2.95094744,
2.95094744,
1.95406151
]
] | agm002798998 | [
[
0,
0,
0
],
[
5.90189488,
2.95094744,
0.977030755
],
[
3.831874775161687,
1.47547372,
0.4885153775
],
[
2.0700201048383136,
4.42642116,
0.4885153775
],
[
4.42642116,
5.020967544838314,
1.4655461325
],
[
7.3773686000000005,
6.78... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Cr",
"Cr",
"Be",
"Be",
"Be",
"Be",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
7.395496,
0,
0
],
[
0,
7.395496,
0
],
[
0,
0,
55.261307
]
] | -51.067015 | [
1.478,
1.459,
-0.027,
-0.026,
-0.029,
-0.028,
0.031,
0.032
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02418227,
0,
0
],
[
0.02418227,
0,
0
],
[
0,
0.02418227,
0
],
[
0,
-0.02418227,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.984355 | 5.498416 | pbe | true | cfe03a66ff4064d20317376d6edade53_122_Be4Cr2N2 |
[
"Be",
"Cu",
"Se"
] | 4 | A2BC | BeCuSe2 | Be1 Cu1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
2.23256294,
0,
6.67624965
],
[
-1.11628147,
1.93345622,
6.67624965
],
[
-1.11628147,
-1.93345622,
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[
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0.000879... | 0.000008 | 6.971684 | pbe | true | df3945dcb88df23ee1298dc728283e9c_174_Dy2Be7Pt12 |
[
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] | 0.000002 | 4.027855 | pbe | true | 8b5d371fea699315d11feffb9b615bc7_63_Er2Be2Tc2 |
[
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1
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[
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1,
1
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[
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1,
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1
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[
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1,
1,
1
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[
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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": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
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[
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[
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1,
1,
1
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[
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... | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
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[
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[
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1,
1
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0
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[
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] | -0.000282 | 4.415513 | pbe | true | fe90c6823aef381571326168d2275441_35_Li1Be1Os2 |
[
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1,
1,
1
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[
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[
5.26031680875,
2.104365665880891,
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[
0,
0,
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[
4.2082534475,... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Be",
"Be",
"Be",
"Be",
"Tl",
"Tl",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.6616889,
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[
0,
0.6616889,
0
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[
0,
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] | -18.860566 | [
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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 | 3.303472 | pbe | true | 7e440ab3f26e7c16eecb7b5b317a0182_141_Li2Be4Tl2 |
[
"Be",
"Mn",
"Ni"
] | 10 | A2B2C | Be2MnNi2 | Mn2 Be4 Ni4 | 3 | [
1,
1,
1
] | 3 | [
[
6.18907614,
0,
0
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[
0,
6.18907614,
0
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[
0,
0,
2.46083763
]
] | agm002961047 | [
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1.04443797724103,
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[
3... | [{"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": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Ni",
"Ni",
"Ni",
"Ni",
"Mn",
"Mn",
"Be",
"Be",
"Be",
"Be"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
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[
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0,
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[
0,
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[
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0.003,
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[
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[
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[
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[
0,
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[
0.00196566,
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0
],
[
0.00196566,
... | -0.000086 | 7.7841 | pbe | true | 18aad3df6526ec92a981330efaee3bff_127_Mn2Be4Ni4 |
[
"Be",
"Pm",
"Rh"
] | 6 | ABC | BePmRh | Pm2 Be2 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.06753942,
0,
0
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[
0,
5.63668237,
-0.57041619
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[
0,
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0,
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[
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2.49712403
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[
0,
3.051243412663848,
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[
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[
2.03376971,
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[
2.03376971,
4.311775782953... | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Rh",
"Rh",
"Be",
"Be",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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3.3241613,
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[
0,
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] | -32.900834 | [
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[
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[
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[
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[
0,
0.00277011,
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[
0,
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0.00253629
]
] | 0.000013 | 4.031544 | pbe | true | 06fa087dd043867bbd71c2447dd05d80_65_Pm2Be2Rh2 |
[
"Be",
"Pt",
"Re"
] | 4 | A2BC | BePtRe2 | Be1 Re2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
4.65123138,
-0.00007784,
0
],
[
1.47807981,
4.41012851,
0
],
[
-3.06465735,
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2.71655782
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] | agm004368274 | [
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0,
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0
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[
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[
2.3256148125,
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1.35827891
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[
3.0646555949999996,
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0
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] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Re",
"Re",
"Pt",
"Be"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
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[
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[
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[
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] | -34.40351 | [
0,
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 0.000222 | 2.949108 | pbe | true | c089fbed6fccaa0c5076361f95009329_119_Be1Re2Pt1 |
[
"Be",
"Re",
"Sb"
] | 4 | A2BC | BeReSb2 | Be1 Re1 Sb2 | 3 | [
1,
1,
1
] | 3 | [
[
7.693206,
-0.02964537,
-0.01767312
],
[
6.96432928,
3.26870235,
-0.01767312
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[
6.96432928,
1.53899404,
2.88378653
]
] | agm004035915 | [
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16.21639842,
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2.1363302175
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[
5.405466140000001,
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10.89627377941832,
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] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Re",
"Be",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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[
0.00715144,
0.23962104,
0.00094212
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[
0.00426334,
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0.23860234
]
] | -22.163155 | [
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[
0,
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[
0,
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0
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[
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-0.00050387
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[
0.00382478,
0.00084521,
0.00050387
]
] | 0.000013 | 4.019328 | pbe | true | c96d49cfd883d99cf1340a7ef324e377_166_Be1Re1Sb2 |
[
"Be",
"Si",
"Zn"
] | 4 | A2BC | BeSi2Zn | Be1 Zn1 Si2 | 3 | [
1,
1,
1
] | 3 | [
[
2.69825321,
-0.00156204,
0
],
[
-1.50238314,
2.24129822,
0
],
[
0,
0,
8.9249927
]
] | agm004030252 | [
[
0.5979350349999999,
1.11986809,
6.71756800801411
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[
0,
0,
4.6609630191685865
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[
0,
0,
8.702261296178216
],
[
0.5979350349999999,
1.11986809,
2.2316894266390883
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] | [{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Be",
"Zn",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.685624,
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0
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[
0.17531314,
1.9203612,
0
],
[
0,
0,
1.9888133
]
] | -14.292379 | [
0,
0,
0,
0
] | [
[
0,
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[
0,
0,
0.00751378
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[
0,
0,
0.00330858
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[
0,
0,
-0.0022318
]
] | -0.000001 | 0.885068 | pbe | true | 0edc47db8ee7b0ceec6c4a553651b1dc_35_Be1Zn1Si2 |
[
"Be",
"Sm",
"Tc"
] | 19 | A17BC | Be17SmTc | Sm1 Be17 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
5.63535851,
0.01246108,
0.67879291
],
[
0.60341678,
5.60297295,
0.67879291
],
[
0.01384476,
0.01246109,
5.67607503
]
] | agm005769140 | [
[
4.127821753301337,
3.715394141314318,
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[
1.6224394894738041,
0.0564302184669447,
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[
0.4746603849406032,
3.9628217950769677,
2.104514941514266
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[
... | [{"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"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
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"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Tc"
] | 2023-11-16 06:57:59 | [
0.8947368421052632,
0.05263157894736842,
0.05263157894736842
] | [
[
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[
0.13017066,
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0.14643069
],
[
0.16268517,
0.14643069,
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] | -79.901575 | [
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0,
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[
0.0015779,
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[
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0.0016... | -0.000202 | 4.907378 | pbe | true | 240b63ef2e17ba8b7c72f700896c78c6_160_Sm1Be17Tc1 |
[
"Be",
"Tc",
"Ti"
] | 19 | A17BC | Be17TcTi | Ti1 Be17 Tc1 | 3 | [
1,
1,
1
] | 3 | [
[
5.46237161,
0.01328878,
0.65930982
],
[
0.58609741,
5.43085373,
0.65930982
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[
0.014764,
0.01328878,
5.50199796
]
] | agm005753101 | [
[
4.005479961721407,
3.6052765253225263,
4.50582173458416
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[
1.6388330225498804,
0.0296158126265734,
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[
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1.6266889849121537,
0.6732712951901155
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[
0.4300821041299792,
3.7957903798688495,
2.10087343406979
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[
... | [{"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"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
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"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Tc"
] | 2023-11-16 06:57:59 | [
0.8947368421052632,
0.05263157894736842,
0.05263157894736842
] | [
[
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[
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[
-0.05953893,
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] | -85.044352 | [
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0,
0,
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-0.002
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[
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[
0.01764061,
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[
-0.00439919,
0.0... | -0.002141 | 7.219754 | pbe | true | 5526057e4e4d6370a86bab57a1e1206a_160_Ti1Be17Tc1 |
[
"Be",
"Tl",
"Y"
] | 6 | ABC | BeTlY | Y2 Be2 Tl2 | 3 | [
1,
1,
1
] | 3 | [
[
8.28198662,
0.08371263,
-0.19551908
],
[
-1.15809353,
4.14327027,
0.00011948
],
[
0.48393334,
0.1339419,
3.84586073
]
] | agm003048297 | [
[
4.500927530086964,
2.601138105093162,
3.4451352877996624
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[
1.4872881940796072,
1.7573826994622808,
1.9152263541680625
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[
2.049066748925066,
4.150421227958331,
3.712410483018016
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[
3.9400930860477863,
0.2131266525327291,
1.655210745085342
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[
... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"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",
"Be",
"Be",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
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[
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[
-0.67640966,
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] | -25.681035 | [
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0
] | [
[
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[
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[
0.01499326,
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[
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0.00823403
],
[
-0.00374597,
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0.00404887
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[
0.00577491,
0.00387... | 0 | 4.047119 | pbe | true | 1fc08a95773e9b38f5750e2f1d2bc3d7_12_Y2Be2Tl2 |
[
"Bi",
"Br",
"V"
] | 5 | A2B2C | Bi2Br2V | V1 Bi2 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
3.88346379,
0,
0
],
[
0,
3.88346379,
0
],
[
1.9417319,
1.9417319,
10.45525158
]
] | agm002949622 | [
[
1.9417318957250016,
1.9417318957250016,
1.5160148247805056
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[
3.8834637942749985,
3.8834637942749985,
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[
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5.22762579
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[
1.9417318975,
3.8834637924999997,
5.22762579
],
[
0,
0,
0
]... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"Bi",
"Bi",
"Br",
"Br",
"V"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
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0,
0
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[
0,
0.6414682,
0
],
[
0,
0,
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] | 2.420117 | 3.852111 | pbe | true | 37b73adea7b9e109751a60d10c4f4918_139_V1Bi2Br2 |
[
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1,
1,
1
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0
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[
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... | 0 | 9.495225 | pbe | true | 77dfb4bbd21082a638b8ebfc6a4cdf2e_14_Bi4Pb12Br4 |
[
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1,
1,
1
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0.000... | 7.652563 | 36.217495 | pbe | true | 76feed08632b24364d9311ac20c7692a_139_Ce10Bi4C3 |
[
"Bi",
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1,
1,
1
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[... | -0.000037 | 8.10538 | pbe | true | 094d05e15a8000fc0f1f3e402730db98_12_Pm7Bi2C2 |
[
"Bi",
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1,
1,
1
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[
0,
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... | 0 | -0.033849 | pbe | true | a8d3a70ded938d58d0de2b86a4a37fd1_11_Li6Ca6Bi6 |
[
"Bi",
"Cl",
"N"
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1,
1,
1
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0,
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0,
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[
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1.8... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
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... | 2019-01-12 07:27:22 | [
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... | 23.06 | -1.639922 | pbe | true | 630542941724d758d44c7a93e2c26abb_62_Bi8N12Cl36 |