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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cu",
"Ga",
"Ni"
] | 12 | A6B5C | CuGa6Ni5 | Ga6 Cu1 Ni5 | 3 | [
1,
1,
1
] | 3 | [
[
7.16708113,
0.39187892,
0
],
[
2.18170945,
3.51262002,
0
],
[
1.09085473,
1.75631001,
6.21450755
]
] | agm003676650 | [
[
5.903832613073547,
1.1834267264064087,
2.108372050634433
],
[
3.4449579485020196,
2.721072178467391,
2.108372050634433
],
[
3.4511022916890344,
2.717638775196,
6.21450755
],
[
6.988543018310965,
2.9431701748040004,
0
],
[
6.99468736149798,
2.... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.5,
0.4166666666666667
] | [
[
-5.869109,
0.05465428,
0
],
[
0.05464702,
-5.6926,
0
],
[
0,
0,
-5.347063
]
] | -54.853841 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00213862,
-0.00056986,
0.00350461
],
[
0.00213862,
0.00056986,
0.00350461
],
[
-0.001788,
0.00200829,
0
],
[
0.001788,
-0.00200829,
0
],
[
-0.00213862,
-0.00056986,
-0.00350461
],
[
0.00213862,
0.00056986,
-0.00350461
... | -0 | 4.509062 | pbe | true | 598dda9d53b03c1fe02e9a4402caae30_65_Ga6Cu1Ni5 |
[
"Cu",
"Ga",
"Pa"
] | 17 | A12B4C | CuGa12Pa4 | Pa4 Ga12 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
7.49980624,
0,
0
],
[
-2.49993541,
7.07088512,
0
],
[
-2.49993541,
-3.53544256,
6.12356614
]
] | agm003588919 | [
[
-1.249967705,
-1.76772128,
3.06178307
],
[
3.74990312,
0,
0
],
[
1.24996771,
1.76772128,
3.06178307
],
[
-1.249967705,
3.53544256,
0
],
[
6.0427053366315775,
1.0303259290973377,
1.7845768572137395
],
[
-3.5427699166315776,
2.5... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pa",
"Pa",
"Pa",
"Pa",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu"
] | 2023-11-16 06:57:59 | [
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] | [
[
0.46024868,
0,
0
],
[
0,
0.46024868,
0
],
[
0,
0,
0.46024868
]
] | -84.402432 | [
0.001,
0.001,
0.001,
0.001,
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
],
[
0.0016642,
-0.00117677,
-0.00203822
],
[
-0.0016642,
0.00117677,
0.00203822
],
[
0.0016642,
0.00235353,
0
],
[
-0.0016642,
-0.00235353,
0
... | 0.00425 | 19.211027 | pbe | true | db6de530bcf36fb1237ad4bf7c3f94b6_229_Pa4Ga12Cu1 |
[
"Cu",
"Ga",
"Pu"
] | 12 | A8B3C | Cu8GaPu3 | Pu3 Ga1 Cu8 | 3 | [
1,
1,
1
] | 3 | [
[
4.93364478,
0,
1.48934258
],
[
2.24202486,
4.39479066,
1.48934259
],
[
0.00098396,
0.00060341,
8.91309602
]
] | agm005983643 | [
[
2.692248565519505,
1.6488877440810532,
8.914262674561893
],
[
7.1712362558538425,
4.392075403323397,
2.9933801850053396
],
[
3.5968088983612088,
2.2028919546048726,
5.91780131801749
],
[
6.266558507590328,
3.837999280916759,
5.990248328811093
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Pu",
"Pu",
"Pu",
"Ga",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.08333333333333333,
0.25
] | [
[
-5.929566,
0.01079057,
-0.05836048
],
[
0.01079057,
-5.9405785,
-0.03574381
],
[
-0.05836048,
-0.03574381,
-5.7538624
]
] | -79.244651 | [
5.437,
5.317,
5.305,
-0.016,
0.037,
0.066,
0.037,
0.066,
0.021,
0.067,
0.037,
0.066
] | [
[
0.00095526,
0.00058505,
-0.00316443
],
[
0.00267303,
0.00163712,
-0.00885477
],
[
0.00031609,
0.00019359,
-0.00104707
],
[
0.00309993,
0.00189857,
-0.01026895
],
[
0.00015654,
0.00057053,
-0.00191919
],
[
-0.00620606,
-0.00402... | 17.275858 | 27.076912 | pbe | true | d231809db5442f9f7fe26ee8dafa90e8_160_Pu3Ga1Cu8 |
[
"Cu",
"Ga",
"Sm"
] | 11 | A4B4C3 | Cu4Ga4Sm3 | Sm3 Ga4 Cu4 | 3 | [
1,
1,
1
] | 3 | [
[
6.51038602,
0,
0
],
[
-2.17012867,
6.1380508,
0
],
[
-2.17012867,
-3.0690254,
5.31570792
]
] | agm002335329 | [
[
-0.5344622402225913,
-0.7558437493865441,
1.3091597759003712
],
[
1.6356664373145957,
2.313181650613456,
4.006548144099629
],
[
-0.5344622402225913,
1.5116874987730882,
0
],
[
1.6033867231305874,
0,
0
],
[
-1.3128387832693833,
3.7132688283951... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Ga",
"Ga",
"Ga",
"Ga",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
[
-2.681052,
0,
0
],
[
0,
-2.681052,
0
],
[
0,
0,
-2.681052
]
] | -47.052332 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00621314,
-0.00878671,
0.01521903
],
[
-0.00621314,
-0.00878671,
-0.01521903
],
[
-0.00621314,
0.01757342,
0
],
[
0.01863942,
0,
0
],
[
-0.00084776,
0.00239782,
0
],
[
-0.00084776,
-0.00119891,
-0.00207657
],
[
... | 0 | 2.111428 | pbe | true | 25d8cb1e7de409829e4bafe289e6e31e_217_Sm3Ga4Cu4 |
[
"Cu",
"Ga",
"Sr"
] | 5 | A2B2C | Cu2Ga2Sr | Sr1 Ga2 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.29628895,
0,
0
],
[
0,
4.29628895,
0
],
[
2.14814447,
2.14814447,
5.27253886
]
] | agm002918864 | [
[
0,
0,
0
],
[
2.1481444737819375,
2.1481444737819375,
1.28445637303175
],
[
4.296288946218063,
4.296288946218063,
3.98808248696825
],
[
4.2962889475,
2.1481444725000003,
2.63626943
],
[
2.1481444725000003,
4.2962889475,
2.63626943
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Sr",
"Cu",
"Cu",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
-5.5211444,
0,
0
],
[
0,
-5.5211444,
0
],
[
0,
0,
-1.5374253
]
] | -17.262373 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.02309622
],
[
0,
0,
-0.02309622
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.499487 | pbe | true | c3ba58f7c2b81d11721fa3e8f6881311_139_Sr1Ga2Cu2 |
[
"Cu",
"Ga",
"Sr"
] | 10 | A2B2C | Cu2Ga2Sr | Sr2 Ga4 Cu4 | 3 | [
1,
1,
1
] | 3 | [
[
7.89004577,
0,
0
],
[
0,
7.89004577,
0
],
[
0,
0,
2.95882252
]
] | agm002973021 | [
[
0,
0,
0
],
[
3.945022885,
3.945022885,
0
],
[
1.248212894158397,
5.193235779158397,
1.47941126
],
[
5.193235779158397,
6.641832875841604,
1.47941126
],
[
6.641832875841604,
2.6968099908416034,
1.47941126
],
[
2.6968099908416034,
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Sr",
"Sr",
"Cu",
"Cu",
"Cu",
"Cu",
"Ga",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
-2.3919034,
0,
0
],
[
0,
-2.3919034,
0
],
[
0,
0,
-3.069756
]
] | -31.712548 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00330356,
0.00330356,
0
],
[
0.00330356,
-0.00330356,
0
],
[
-0.00330356,
-0.00330356,
0
],
[
-0.00330356,
0.00330356,
0
],
[
0.00772932,
0.00772932,
0
],
[
0.00772932,
... | 0 | 4.300551 | pbe | true | d6dd3db3d8165e003b64644f5b84db93_127_Sr2Ga4Cu4 |
[
"Cu",
"Ga",
"Sr"
] | 18 | A5B3C | Cu3Ga5Sr | Sr2 Ga10 Cu6 | 3 | [
1,
1,
1
] | 3 | [
[
4.05904031,
0,
0
],
[
-2.02952016,
6.26583024,
0
],
[
0,
0,
12.95253035
]
] | agm005949536 | [
[
2.029522201418047,
4.257393107922763,
9.714397762499999
],
[
-0.0000020514180469478163,
2.008437132077237,
3.2381325875
],
[
2.029518142771659,
3.7637436825957167,
5.559887900520885
],
[
0.0000020072283412484375,
2.502086557404283,
12.036153075520884
]... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Sr",
"Sr",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
[
-2.0204196,
0,
0
],
[
0,
-2.1424704,
0
],
[
0,
0,
-1.889057
]
] | -62.138192 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00115069,
0
],
[
0,
-0.00115069,
0
],
[
0,
0.00033896,
0.00184675
],
[
0,
-0.00033896,
0.00184675
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.0015225,
-0.00161303
],
[
0,
0.0015225,
0.00161303... | 0 | 5.4939 | pbe | true | 3513936d6e97c83f44629b725bcee712_63_Sr2Ga10Cu6 |
[
"Cu",
"Ge",
"Tm"
] | 7 | A4B2C | Cu4Ge2Tm | Tm1 Cu4 Ge2 | 3 | [
1,
1,
1
] | 3 | [
[
4.13394183,
0,
0
],
[
2.06697092,
3.58009865,
0
],
[
2.06697091,
1.19336621,
7.32738788
]
] | agm003456002 | [
[
0,
0,
0
],
[
4.133941828712975,
2.3867324287129743,
5.078274087581823
],
[
2.066970912810754,
1.1933662128107536,
4.238065380832408
],
[
4.133941831287025,
2.3867324312870255,
2.249113792418177
],
[
6.200912747189246,
3.580098647189246,
3... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Cu",
"Cu",
"Cu",
"Cu",
"Ge",
"Ge"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
[
-5.0874567,
0,
0
],
[
0,
-5.0874567,
0
],
[
0,
0,
-5.405647
]
] | -32.158938 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00923977
],
[
0,
0,
-0.01420134
],
[
0,
0,
0.00923977
],
[
0,
0,
0.01420134
],
[
0,
0,
0.00406565
],
[
0,
0,
-0.00406565
]
] | -0 | 2.987138 | pbe | true | 36af5a80106ffe1cc6007ac19760c3fa_166_Tm1Cu4Ge2 |
[
"Cu",
"Ge",
"U"
] | 4 | A2BC | CuGe2U | U1 Cu1 Ge2 | 3 | [
1,
1,
1
] | 3 | [
[
4.02007638,
0,
0
],
[
0,
4.2527024,
0
],
[
0,
0,
4.2527024
]
] | agm001203464 | [
[
0,
0,
2.1263512
],
[
0,
2.1263512,
0
],
[
2.01003819,
2.1263512,
2.1263512
],
[
2.01003819,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ge",
"Ge",
"U",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.9160973,
0,
0
],
[
0,
-1.5271031,
0
],
[
0,
0,
-1.5271031
]
] | -25.120549 | [
-0.005,
-0.005,
1.337,
0.014
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.454848 | 5.947089 | pbe | true | 78a80ec92236f6bbcb9a7c2412ec243e_123_U1Cu1Ge2 |
[
"Cu",
"H",
"Pd"
] | 12 | A3B2C | Cu2HPd3 | Cu4 H2 Pd6 | 3 | [
1,
1,
1
] | 3 | [
[
4.21313898,
-0.00611214,
1.31220614
],
[
0.36336595,
5.43938561,
-1.1442878
],
[
0.04681748,
-1.39055373,
6.99543692
]
] | agm005666416 | [
[
3.1790680662188717,
3.558448301270838,
4.40021735062389
],
[
2.9974548997869115,
0.8401445125900844,
4.972057030757673
],
[
1.625867557030569,
3.202573836856186,
2.1913052246792475
],
[
1.4442543437811284,
0.48427143872916256,
2.76313790937611
],
[
... | [{"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"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"H",
"H",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
[
-4.2747364,
0.00111695,
0.07570837
],
[
0.00111677,
-4.570112,
0.31351078
],
[
0.07570744,
0.3135104,
-4.0858674
]
] | -54.764566 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00533391,
-0.00233104,
-0.00810923
],
[
-0.00525338,
-0.00127905,
-0.00857627
],
[
0.00525338,
0.00127905,
0.00857627
],
[
0.00533391,
0.00233104,
0.00810923
],
[
0.00287742,
0.00001265,
0.00136928
],
[
-0.00287742,
-0.0000... | 0 | 5.521359 | pbe | true | 949a127a55aafa474887149b2f60d298_12_Cu4H2Pd6 |
[
"Cu",
"Hf",
"La"
] | 6 | ABC | CuHfLa | La2 Hf2 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
5.76988491,
0.00000528,
-0.00001271
],
[
0.00004757,
6.38273298,
0.02546383
],
[
0.00004868,
-1.40552192,
3.97288088
]
] | agm003061536 | [
[
3.5492281634159526,
4.705062462580047,
2.969799687429361
],
[
0.6642443539595838,
-0.1312878373028394,
3.489822346096432
],
[
2.106671308917956,
-0.20212631213656623,
1.2304679678555308
],
[
4.9918322103465105,
-0.20223602707430038,
1.2304223738751077
... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Hf",
"Hf",
"Cu",
"Cu",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-3.342307,
-0.05090561,
0.14589813
],
[
-0.05090578,
-1.3702376,
-0.3465289
],
[
0.14589871,
-0.34652898,
-0.7537244
]
] | -37.338948 | [
0,
0,
0,
0,
-0.001,
0.001
] | [
[
0.00603586,
-0.009015,
-0.00337541
],
[
0.00221733,
0.01284816,
0.01063444
],
[
-0.00979595,
-0.00444537,
-0.0050192
],
[
-0.00593456,
-0.00456806,
-0.00505643
],
[
0.00233891,
0.00773472,
-0.00357271
],
[
0.00513841,
-0.00255... | -0.000004 | 4.273116 | pbe | true | c5dc59007a0cac7584889188730edc2d_63_La2Hf2Cu2 |
[
"Cu",
"Hf",
"Sc"
] | 4 | A2BC | Cu2HfSc | Hf1 Sc1 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
3.24556521,
0,
0
],
[
0,
3.24556521,
0
],
[
0,
0,
6.5399984
]
] | agm001130051 | [
[
1.622782605,
1.622782605,
0
],
[
1.622782605,
1.622782605,
3.2699992
],
[
0,
0,
4.833351744128336
],
[
0,
0,
1.706646655871664
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Hf",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-5.295204,
0,
0
],
[
0,
-5.295204,
0
],
[
0,
0,
-4.5124907
]
] | -25.193471 | [
0.017,
0.157,
0.021,
0.021
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0045402
],
[
0,
0,
-0.0045402
]
] | 0.295324 | 5.020635 | pbe | true | 0e45bce80ef7a07ec4165ec1ae8d2b87_123_Hf1Sc1Cu2 |
[
"Ge",
"Rh",
"Sc"
] | 20 | A5B3C2 | Ge5Rh3Sc2 | Sc4 Ge10 Rh6 | 3 | [
1,
1,
1
] | 3 | [
[
4.058171,
0,
-0.69129257
],
[
0,
6.72174225,
0
],
[
0.00953809,
0,
12.31319719
]
] | agm005611866 | [
[
1.9558123445089255,
4.9592678905561725,
11.48142741807704
],
[
0.7154590357911508,
5.008350388552785,
4.2000483615407225
],
[
3.3522500542088487,
1.647479263552785,
7.421856258459278
],
[
2.111896745491074,
1.5983967655561726,
0.14047720192295987
],
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Sc",
"Sc",
"Sc",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.5,
0.3,
0.2
] | [
[
7.496719,
0,
-0.02083166
],
[
0,
7.284083,
0
],
[
-0.02083166,
0,
7.3779736
]
] | -129.781105 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00013639,
-0.00235873,
-0.00080069
],
[
-0.00018632,
0.00195457,
-0.00109376
],
[
0.00018632,
0.00195457,
0.00109376
],
[
0.00013639,
-0.00235873,
0.00080069
],
[
0.00084956,
0.00440983,
0.00498725
],
[
8.6e-7,
0.00754236,
... | -0 | 7.616351 | pbe | true | 21cdac0067f78cdabca0f748eebe8bea_36_Sc4Ge10Rh6 |
[
"Cu",
"Hf",
"Sr"
] | 5 | A3BC | CuHf3Sr | Sr1 Hf3 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
5.11006443,
0,
0
],
[
0,
5.11006443,
0
],
[
0,
0,
5.11006443
]
] | agm002464859 | [
[
0,
0,
0
],
[
0,
2.555032215,
0
],
[
0,
0,
2.555032215
],
[
2.555032215,
0,
0
],
[
2.555032215,
2.555032215,
2.555032215
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Hf",
"Hf",
"Hf",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.29012513,
0,
0
],
[
0,
0.29012513,
0
],
[
0,
0,
0.29012513
]
] | -24.13673 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000052 | 6.595518 | pbe | true | 8d663960cbe59313ca78720acc2afa5c_221_Sr1Hf3Cu1 |
[
"Cu",
"Hf",
"Ti"
] | 5 | A2B2C | Cu2HfTi2 | Hf1 Ti2 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
3.80689471,
0,
0
],
[
0,
3.80689471,
0
],
[
1.90344735,
1.90344735,
5.74828118
]
] | agm002948431 | [
[
0,
0,
0
],
[
1.9034473540086096,
1.9034473540086096,
1.1397578107736637
],
[
3.80689470599139,
3.80689470599139,
4.6085233692263365
],
[
3.8068947074999997,
1.9034473525,
2.87414059
],
[
1.9034473525,
3.8068947074999997,
2.87414059
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Hf",
"Cu",
"Cu",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
-4.3888135,
0,
0
],
[
0,
-4.3888135,
0
],
[
0,
0,
-3.2664733
]
] | -33.3767 | [
0.028,
0.015,
0.015,
0.301,
0.301
] | [
[
0,
0,
0
],
[
0,
0,
-0.01472658
],
[
0,
0,
0.01472658
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.795289 | 7.582316 | pbe | true | b644eac9692d23635f6f3f7056a600b2_139_Hf1Ti2Cu2 |
[
"Cu",
"Hg",
"Pb"
] | 4 | A2BC | Cu2HgPb | Cu2 Hg1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.40875221,
0,
0
],
[
0,
3.39233942,
0
],
[
0,
0,
6.71493275
]
] | agm004039105 | [
[
0,
0,
0.2860493530679225
],
[
0,
0,
3.0714170219320773
],
[
1.704376105,
1.69616971,
1.6787331875
],
[
1.704376105,
1.69616971,
5.0361995625
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Hg",
"Pb"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-4.6694655,
0,
0
],
[
0,
-4.313991,
0
],
[
0,
0,
-4.052502
]
] | -11.166554 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00116841
],
[
0,
0,
0.00116841
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.960748 | pbe | true | 17047c60518fe1056445ce75d257798b_47_Cu2Hg1Pb1 |
[
"Cu",
"Hg",
"Pr"
] | 5 | A2B2C | Cu2HgPr2 | Pr2 Cu2 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.8157126,
0,
0
],
[
0,
4.26504219,
0
],
[
0,
-2.13252109,
7.27353876
]
] | agm003391336 | [
[
1.9078563,
2.1325210963246777,
1.9270187736207551
],
[
1.9078563,
3.6753222893222936e-9,
5.346519986379245
],
[
0,
2.035335383405836e-9,
2.960818184300021
],
[
0,
2.1325210979646645,
4.312720575699979
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Pr",
"Pr",
"Cu",
"Cu",
"Hg"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
-3.2534711,
0,
0
],
[
0,
-2.5849497,
0
],
[
0,
0,
-2.5712752
]
] | -19.567784 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00619569
],
[
0,
0,
0.00619569
],
[
0,
0,
-0.01028907
],
[
0,
0,
0.01028907
],
[
0,
0,
0
]
] | 0.000001 | 3.816856 | pbe | true | 07c842ac2073e42032bc8883a53da145_65_Pr2Cu2Hg1 |
[
"Cu",
"Hg",
"Pt"
] | 4 | A2BC | CuHgPt2 | Cu1 Hg1 Pt2 | 3 | [
1,
1,
1
] | 3 | [
[
4.93745265,
0.02388235,
0.04103768
],
[
4.07832185,
2.78321755,
0.04103768
],
[
1.04438929,
0.32517506,
4.73088336
]
] | agm004102134 | [
[
7.5451228425,
2.3492062199999997,
3.60971904
],
[
2.5150409474999997,
0.7830687399999999,
1.20323968
],
[
1.1196877332007036,
0.348619551995314,
4.67265386265304
],
[
4.954783451799297,
1.542692988004686,
2.46470885734696
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Cu",
"Hg",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-3.4735334,
-0.13219471,
-0.13842568
],
[
-0.13219471,
-3.0901132,
-0.04309943
],
[
-0.13842657,
-0.0430997,
-3.6148777
]
] | -16.530059 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00102121,
-0.00031796,
0.00268841
],
[
0.00102121,
0.00031796,
-0.00268841
]
] | 0.000002 | 2.153999 | pbe | true | dcd9ec0eec4c97a869b9af0ecf28c653_12_Cu1Hg1Pt2 |
[
"Cu",
"Hg",
"Y"
] | 5 | A3BC | CuHgY3 | Y3 Cu1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
5.30394512,
0,
0
],
[
0,
5.30394512,
0
],
[
0,
0,
5.30394512
]
] | agm002465165 | [
[
0,
2.65197256,
0
],
[
0,
0,
2.65197256
],
[
2.65197256,
0,
0
],
[
2.65197256,
2.65197256,
2.65197256
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Hg",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.43165135,
0,
0
],
[
0,
0.43165135,
0
],
[
0,
0,
0.43165135
]
] | -23.458893 | [
0.316,
0.19,
0.372,
0.086,
0.079
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.402422 | 7.939157 | pbe | true | 135c44013a63f77e46323685e2b4c8b5_221_Y3Cu1Hg1 |
[
"Cu",
"Ho",
"Mg"
] | 3 | ABC | CuHoMg | Ho1 Mg1 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.3638188,
0,
0
],
[
0,
4.68557901,
0
],
[
0,
-2.34278951,
4.05783046
]
] | agm001265326 | [
[
0.560469497914164,
-2.6761228431230314e-8,
2.705220320192768
],
[
2.243044765845624,
2.3427895267612286,
1.3526101398072317
],
[
0.560304536240212,
0,
0
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Mg",
"Ho",
"Cu"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.2422662,
0,
0
],
[
0,
-2.5371404,
0
],
[
0,
0,
-2.5371404
]
] | -10.444217 | [
0,
0,
0
] | [
[
0.00297309,
0,
0
],
[
0.00688626,
0,
0
],
[
-0.00985935,
0,
0
]
] | -0.000017 | 2.020421 | pbe | true | 085b695ce7acb87382a57fab5d489201_187_Ho1Mg1Cu1 |
[
"Cu",
"Ho",
"In"
] | 12 | A3B2C | Cu3Ho2In | Ho4 In2 Cu6 | 3 | [
1,
1,
1
] | 3 | [
[
5.61511099,
-0.57678716,
0
],
[
-0.79443209,
5.58847319,
0
],
[
-2.41033945,
-2.50584301,
7.7672173
]
] | agm003433634 | [
[
-0.3972160450000001,
2.7942365975000003,
3.88360865
],
[
3.6700215566215673,
3.815436818477821,
0
],
[
2.807555495,
-0.28839357749999994,
3.88360865
],
[
-1.259682106621567,
-1.3095937984778208,
7.7672173
],
[
2.41033703966055,
2.505840510805... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"In",
"In",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
-4.049712,
-0.3662282,
0
],
[
-0.3662282,
-4.078181,
0
],
[
0,
0,
-3.584762
]
] | -51.374898 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00207396,
-0.00215614,
0
],
[
0,
0,
0
],
[
0.00207396,
0.00215614,
0
],
[
0,
0,
0.00383418
],
[
0,
0,
-0.00383418
],
[
0.002201,
-0.00211711,
-0.00726203
],
[
0.002201,
-0.002117... | 0 | 8.334549 | pbe | true | de751d879bb111a8758cb17b7ec84727_69_Ho4In2Cu6 |
[
"Cu",
"Ho",
"Lu"
] | 4 | A2BC | Cu2HoLu | Ho1 Lu1 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
3.40438692,
0,
0
],
[
0,
4.8498636,
0
],
[
0,
0,
4.8498636
]
] | agm001203080 | [
[
1.70219346,
0,
0
],
[
1.70219346,
2.4249318,
2.4249318
],
[
0,
0,
2.4249318
],
[
0,
2.4249318,
0
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
"Ho",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-3.4798596,
0,
0
],
[
0,
-3.9568422,
0
],
[
0,
0,
-3.9568422
]
] | -18.427097 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 | 2.211591 | pbe | true | db6c183fea142ca09f36499af285aba4_123_Ho1Lu1Cu2 |
[
"Cu",
"Ho",
"Zn"
] | 18 | A6B2C | Cu2Ho6Zn | Ho12 Zn2 Cu4 | 3 | [
1,
1,
1
] | 3 | [
[
7.8707225,
0.04396724,
-2.82915966
],
[
-4.15584235,
6.84224647,
-2.42218953
],
[
-0.04721355,
-0.04396724,
8.36362289
]
] | agm005733875 | [
[
1.242045578545973,
4.95081967858379,
3.560561536397238
],
[
2.4256210214540275,
1.8914267914162104,
-0.4482878363972379
],
[
-0.4321048452045695,
1.8474595078886429,
5.927146360245323
],
[
4.099771445204569,
4.994786962111357,
-2.8148726602453227
],
... | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Ho",
"Zn",
"Zn",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
[
-1.2326616,
-0.1492344,
-0.06991538
],
[
-0.1492344,
-1.1690823,
0.21095756
],
[
-0.06991538,
0.21095756,
-1.1832885
]
] | -77.090806 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00042053,
0.00037715,
-0.00072903
],
[
0.00042053,
-0.00037715,
0.00072903
],
[
-0.00082745,
-0.00037715,
-0.00015381
],
[
0.00082745,
0.00037715,
0.00015381
],
[
-0.00099072,
-0.0001828,
-0.00094056
],
[
0.00099072,
0.0001... | 0.000054 | 18.068163 | pbe | true | 2b0e40faf43afad94c5fcc6bce7c3510_71_Ho12Zn2Cu4 |
[
"Cu",
"I",
"Th"
] | 4 | A2BC | CuI2Th | Th1 Cu1 I2 | 3 | [
1,
1,
1
] | 3 | [
[
3.91894055,
0,
0
],
[
1.95947028,
3.39390208,
0
],
[
1.95947028,
1.13130069,
9.50227769
]
] | agm002001240 | [
[
1.9594722383818381,
1.1313018223891318,
6.399484607444988
],
[
5.878408871618161,
3.3939009476108684,
3.102793082555012
],
[
3.918940555,
2.262601385,
4.751138845
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"Cu",
"Th"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-1.0935748,
0,
0
],
[
0,
-1.0935748,
0
],
[
0,
0,
-1.027633
]
] | -14.73366 | [
0,
0,
0.004,
0.202
] | [
[
0,
0,
0.00092887
],
[
0,
0,
-0.00092887
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.442863 | 4.180875 | pbe | true | 7abedbdf4af4dfc74435eee99ed1fba2_166_Th1Cu1I2 |
[
"Cu",
"I",
"Ti"
] | 5 | A3BC | CuITi3 | Ti3 Cu1 I1 | 3 | [
1,
1,
1
] | 3 | [
[
4.94787164,
0,
0
],
[
0,
4.94787164,
0
],
[
0,
0,
4.94787164
]
] | agm002612108 | [
[
0,
0,
0
],
[
2.47393582,
2.47393582,
2.47393582
],
[
0,
2.47393582,
0
],
[
0,
0,
2.47393582
],
[
2.47393582,
0,
0
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"I",
"Cu",
"Ti",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-2.3439689,
0,
0
],
[
0,
-2.3439689,
0
],
[
0,
0,
-2.3439689
]
] | -23.063971 | [
-0.005,
0.048,
0.593,
0.379,
0.727
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.114214 | 8.683754 | pbe | true | 990956b3b44294dcac6e14bec15000aa_221_Ti3Cu1I1 |
[
"Cu",
"In",
"Li"
] | 5 | A2B2C | CuIn2Li2 | Li2 In2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
4.44403157,
0.0180562,
1.17700722
],
[
2.35067427,
3.85316123,
-0.0960831
],
[
0.99787678,
-0.52258454,
5.50322825
]
] | agm005979087 | [
[
2.854068412681422,
0.9708874069743957,
2.7628714058516226
],
[
4.938514207318578,
2.3777454830256044,
3.8212809641483774
],
[
4.57687185698507,
-0.01874276126120768,
5.394452574138226
],
[
3.215710763014929,
3.3673756512612076,
1.1896997958617739
],
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Li",
"Li",
"In",
"In",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-2.2214527,
0.05596541,
-0.04720668
],
[
0.05596501,
-1.516529,
0.31921986
],
[
-0.04720711,
0.31921944,
-2.273692
]
] | -14.362903 | [
0,
0,
0,
0,
0
] | [
[
0.00091161,
0.00129369,
-0.00066449
],
[
-0.00091161,
-0.00129369,
0.00066449
],
[
0.00251838,
0.00266143,
-0.00035166
],
[
-0.00251838,
-0.00266143,
0.00035166
],
[
0,
0,
0
]
] | 0 | 1.179827 | pbe | true | 5204f7fb0b9a37ae36759912a43ec480_2_Li2In2Cu1 |
[
"Cu",
"In",
"Pm"
] | 8 | A4B3C | CuIn3Pm4 | Pm4 In3 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.62351212,
0,
0
],
[
0,
3.62351212,
0
],
[
0,
0,
16.50967117
]
] | agm005988078 | [
[
1.81175606,
1.81175606,
3.9061353678742563
],
[
1.81175606,
1.81175606,
8.254835585
],
[
1.81175606,
1.81175606,
12.603535802125744
],
[
1.81175606,
1.81175606,
0
],
[
0,
0,
14.751129181913534
],
[
0,
0,
1.7585419880864679... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"In",
"In",
"In",
"Cu",
"Pm",
"Pm",
"Pm",
"Pm"
] | 2023-11-16 06:57:59 | [
0.125,
0.375,
0.5
] | [
[
-0.9017885,
0,
0
],
[
0,
-0.9017885,
0
],
[
0,
0,
-0.64669657
]
] | -34.584308 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.01106268
],
[
0,
0,
0
],
[
0,
0,
-0.01106268
],
[
0,
0,
0
],
[
0,
0,
-0.00038796
],
[
0,
0,
0.00038796
],
[
0,
0,
0.00388623
],
[
0,
0,
-0.00388623
]
] | 0.000021 | 6.533805 | pbe | true | cd6ab73313ec9634df0db923ee97230e_123_Pm4In3Cu1 |
[
"Cu",
"In",
"Pu"
] | 4 | A2BC | CuIn2Pu | Pu1 In2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
4.71051707,
0,
0
],
[
0,
4.43011563,
0
],
[
0,
0,
4.43011563
]
] | agm001203535 | [
[
0,
0,
2.215057815
],
[
0,
2.215057815,
0
],
[
2.355258535,
0,
0
],
[
2.355258535,
2.215057815,
2.215057815
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"In",
"In",
"Cu",
"Pu"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-1.5684965,
0,
0
],
[
0,
-1.4888136,
0
],
[
0,
0,
-1.4888136
]
] | -23.750365 | [
0.042,
0.042,
0.064,
5.385
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.0047 | 12.823095 | pbe | true | 29caeb091ae276cd52a3e8f9b9b53e1d_123_Pu1In2Cu1 |
[
"Cu",
"In",
"S"
] | 5 | A3BC | CuIn3S | In3 Cu1 S1 | 3 | [
1,
1,
1
] | 3 | [
[
5.35930595,
0,
0
],
[
0,
5.35930595,
0
],
[
0,
0,
5.35930595
]
] | agm002584411 | [
[
0,
0,
0
],
[
2.679652975,
2.679652975,
2.679652975
],
[
0,
2.679652975,
0
],
[
0,
0,
2.679652975
],
[
2.679652975,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"S",
"Cu",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
-1.2957866,
0,
0
],
[
0,
-1.2957866,
0
],
[
0,
0,
-1.2957866
]
] | -13.705743 | [
0,
0,
-0.002,
0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.614112 | pbe | true | 9715764a5e53a8d1811851787a188900_221_In3Cu1S1 |
[
"Cu",
"In",
"Sm"
] | 17 | A12B4C | Cu4In12Sm | Sm1 In12 Cu4 | 3 | [
1,
1,
1
] | 3 | [
[
8.16843138,
0,
0
],
[
-2.72281046,
7.70127096,
0
],
[
-2.72281046,
-3.85063548,
6.6694963
]
] | agm003590188 | [
[
0,
0,
0
],
[
5.443979691539026,
1.9264839819678274,
1.1412209133361129
],
[
0.9318001956212002,
3.2191642612260636,
1.097767010702797
],
[
4.513820642694486,
-1.2903592317099566,
4.430501773159753
],
[
0.00164661962568492,
-1.8990709999348694... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"In",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
] | [
[
-1.9038432,
0,
0
],
[
0,
-1.9038432,
0
],
[
0,
0,
-1.9038432
]
] | -53.505866 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00183918,
0.0013005,
-0.00018496
],
[
-0.00015102,
0.00189735,
0.00121874
],
[
0.00015102,
0.00200414,
-0.00103378
],
[
0.00183918,
0.00049007,
-0.00121874
],
[
-0.00015102,
-0.00200414,
0.00103378
],
[... | 0.000008 | 6.579069 | pbe | true | 2da3fc08079865e6b3477e1bfa36d964_204_Sm1In12Cu4 |
[
"Cu",
"In",
"Sr"
] | 4 | A2BC | Cu2InSr | Sr1 In1 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.39592028,
0.00767137,
0.04007305
],
[
2.19871343,
3.80655135,
0.04007305
],
[
2.14747653,
1.2420635,
5.72592243
]
] | agm003177351 | [
[
2.19049744881064,
1.2669460529555643,
1.2774813210418619
],
[
2.155462427441863,
1.246682404245212,
4.72018140794269
],
[
6.55194643005748,
3.7895331383503956,
4.746506465697679
],
[
4.362735605164783,
2.523331246869463,
3.690856087576994
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Cu",
"Cu",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-3.1628501,
-0.00718134,
-0.08790453
],
[
-0.00718134,
-3.1545873,
-0.05084247
],
[
-0.08790628,
-0.05084348,
-3.1106873
]
] | -13.18082 | [
0,
0,
0,
0
] | [
[
-0.00145673,
-0.00084255,
-0.00073825
],
[
0.0053802,
0.00311181,
0.01297374
],
[
-0.00355645,
-0.00205699,
-0.00749471
],
[
-0.00036701,
-0.00021227,
-0.00474077
]
] | 0 | 2.665417 | pbe | true | 79e8e9c00821b621b1d24d985e1c2375_160_Sr1In1Cu2 |
[
"Cu",
"In",
"Zn"
] | 4 | A2BC | Cu2InZn | Zn1 In1 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.1143882,
3.1143882
],
[
3.1143882,
0,
3.1143882
],
[
3.1143882,
3.1143882,
0
]
] | agm002667978 | [
[
0,
0,
0
],
[
1.5571941,
1.5571941,
1.5571941
],
[
4.6715823,
4.6715823,
4.6715823
],
[
3.1143882,
3.1143882,
3.1143882
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Cu",
"Cu",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-6.7108045,
0,
0
],
[
0,
-6.7108045,
0
],
[
0,
0,
-6.7108045
]
] | -12.052681 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.762227 | pbe | true | 2b7af8f0900878b4000dba9bbede822a_225_Zn1In1Cu2 |
[
"Cu",
"In",
"Zr"
] | 6 | ABC | CuInZr | Zr2 In2 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.20620224,
-2.42845199,
0
],
[
0,
4.85690399,
0
],
[
0,
0,
5.79284648
]
] | agm003062417 | [
[
0,
0,
0
],
[
0,
0,
2.89642324
],
[
1.4020673993126591,
2.4284520209511866,
4.344634859999999
],
[
2.8041348406873405,
-2.0951186644430154e-8,
1.44821162
],
[
1.4020673993126591,
2.4284520209511866,
1.44821162
],
[
2.80413484068734... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Zr",
"Zr",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-3.284982,
0,
0
],
[
0,
-3.284982,
0
],
[
0,
0,
-2.4000506
]
] | -30.393078 | [
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 | 1.483829 | pbe | true | 0b6499bd46563f7d36feda24c90f753b_194_Zr2In2Cu2 |
[
"Cu",
"Ir",
"Ni"
] | 20 | A3BC | CuIrNi3 | Cu4 Ni12 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
6.85723625,
0.17450192,
0.13734531
],
[
1.82653384,
5.87668216,
-0.69009635
],
[
1.82653384,
0.71003426,
5.87430655
]
] | agm003728273 | [
[
3.5408429025,
5.347447184117902,
0.07207878337019795
],
[
6.9694610274999995,
1.413771155882098,
5.249476726629802
],
[
3.5408429025,
2.6146153238378536,
3.5442351478158463
],
[
6.9694610274999995,
4.146603016162146,
1.7773203621841538
],
[
5.863... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-11.237507,
0.06987284,
0.05499485
],
[
0.06987305,
-11.268372,
-0.07845139
],
[
0.05499502,
-0.07845139,
-11.230443
]
] | -118.976276 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.01217085,
-0.01546348
],
[
0,
-0.01217085,
0.01546348
],
[
0,
-0.00246468,
0.00313145
],
[
0,
0.00246468,
-0.00313145
],
[
0.00021089,
0.00547302,
0.00391054
],
[
-0.00021089,
-0.00508703,
-0.00440095
],
[
-0.... | 0.000001 | 29.842873 | pbe | true | 8841415d54caab5cb69d65cf297dac46_15_Cu4Ni12Ir4 |
[
"Cu",
"Ir",
"Se"
] | 4 | A2BC | Cu2IrSe | Cu2 Ir1 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
8.2119564,
-0.04484378,
-0.0264168
],
[
7.71089361,
2.82495286,
-0.0264168
],
[
7.71089361,
1.34631208,
2.48364657
]
] | agm004368306 | [
[
23.54450236775344,
4.110839752435628,
2.42163419591715
],
[
5.945778637944216,
1.0381252830180696,
0.6115440728413781
],
[
11.803769735211944,
2.060922974637319,
1.2140588909056913
],
[
17.79030854542783,
3.1061649311731943,
1.8297952896439096
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Ir",
"Se"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-4.3132057,
0.1472696,
0.08675432
],
[
0.1472696,
-5.130967,
0.01514719
],
[
0.08675432,
0.01514719,
-5.147757
]
] | -19.410695 | [
0,
0,
0,
0
] | [
[
-0.01320695,
-0.00230592,
-0.00135838
],
[
0.00680455,
0.00118807,
0.00069987
],
[
0.00244965,
0.00042771,
0.00025196
],
[
0.00395275,
0.00069014,
0.00040655
]
] | 0 | 1.39676 | pbe | true | 3123ea04df6033d4ea325f10ebad20b3_160_Cu2Ir1Se1 |
[
"Cu",
"Ir",
"Ta"
] | 4 | A2BC | Cu2IrTa | Ta1 Cu2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
2.66074903,
0.00254645,
0
],
[
-1.01146236,
2.46100301,
0
],
[
0,
0,
8.89822608
]
] | agm003887705 | [
[
0,
0,
0.0471662041064304
],
[
0,
0,
4.40194683589357
],
[
0.824643335,
1.2317747300000002,
2.22455652
],
[
0.824643335,
1.2317747300000002,
6.6736695600000004
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Ir",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-5.3126163,
-0.1667981,
0
],
[
-0.1667981,
-5.450096,
0
],
[
0,
0,
-5.6087847
]
] | -27.998701 | [
0.007,
0.007,
0.234,
-0.004
] | [
[
0,
0,
0.00498531
],
[
0,
0,
-0.00498531
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.238936 | 3.994157 | pbe | true | 100ac02f37bdf7ab8c0c91277792ee32_65_Ta1Cu2Ir1 |
[
"Cu",
"Ir",
"Tc"
] | 5 | A3BC | CuIrTc3 | Tc3 Cu1 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
4.69832911,
0,
0
],
[
0,
4.69832911,
0
],
[
0,
0,
4.69832911
]
] | agm002464966 | [
[
0,
0,
0
],
[
0,
2.349164555,
0
],
[
0,
0,
2.349164555
],
[
2.349164555,
0,
0
],
[
2.349164555,
2.349164555,
2.349164555
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Tc",
"Tc",
"Tc",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-3.3161216,
0,
0
],
[
0,
-3.3161216,
0
],
[
0,
0,
-3.3161216
]
] | -34.555455 | [
-0.053,
0.812,
0.709,
0.738,
0.07
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.39473 | 6.150924 | pbe | true | d546be34013776f0306d71bef35290f8_221_Tc3Cu1Ir1 |
[
"Cu",
"Ir",
"Zn"
] | 4 | A2BC | CuIr2Zn | Zn1 Cu1 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
2.71357307,
-0.0023567,
0
],
[
-1.34926854,
2.35434891,
0
],
[
0,
0,
8.90176572
]
] | agm003830791 | [
[
0.6821522649999999,
1.175996105,
6.629138077324396
],
[
0,
0,
8.850613147572536
],
[
0.6821522649999999,
1.175996105,
2.26845476195904
],
[
0,
0,
4.506208313144029
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Cu",
"Ir",
"Ir",
"Zn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.033644,
-0.2506215,
0
],
[
-0.2506215,
-2.3203266,
0
],
[
0,
0,
-2.554554
]
] | -22.561525 | [
0,
0,
0,
0
] | [
[
0,
0,
0.00225753
],
[
0,
0,
-0.00025442
],
[
0,
0,
-0.00427569
],
[
0,
0,
0.00227258
]
] | 0.000206 | 5.366954 | pbe | true | 21d7b4ca97041176cc57e90621dc44d5_35_Zn1Cu1Ir2 |
[
"Cu",
"K",
"Li"
] | 4 | A2BC | CuKLi2 | K1 Li2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
6.07602925,
0.02565592,
0.00332425
],
[
-2.76110788,
5.4124923,
0.00332425
],
[
0.80782213,
1.32523702,
2.9530871
]
] | agm004132170 | [
[
3.44192569,
0.67544647,
1.4782056749999999
],
[
-0.976642875,
3.3688646600000003,
1.4782056749999999
],
[
0,
0,
0
],
[
1.6574606850000002,
2.71907411,
0.00332425
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"K",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-1.6595418,
0.22667441,
0.06012195
],
[
0.22667441,
-1.4258547,
0.09863041
],
[
0.06012182,
0.0986302,
-1.313048
]
] | -7.477424 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 | 1.935435 | pbe | true | cd4edc003e29841f6aef03ccfc67b738_12_K1Li2Cu1 |
[
"Cu",
"K",
"Ni"
] | 4 | A2BC | Cu2KNi | K1 Cu2 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
3.42073435,
0,
0
],
[
0,
2.788927,
0.00460971
],
[
0,
2.76877628,
7.37997518
]
] | agm004391539 | [
[
0,
2.7689781655476473,
6.734946516723498
],
[
0,
2.7786497544523527,
4.337321108276503
],
[
1.710367175,
1.38942582,
1.8461462225
],
[
1.710367175,
4.16827746,
5.5384386674999995
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"K",
"Ni"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-6.615879,
0,
0
],
[
0,
-6.7619677,
0.19123109
],
[
0,
0.19123086,
-7.3941073
]
] | -13.486415 | [
0,
0,
0,
0
] | [
[
0,
0.01845297,
-0.00504502
],
[
0,
-0.01845297,
0.00504502
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.977815 | pbe | true | 96c40af65bb226350a55b1c22cf67f56_47_K1Cu2Ni1 |
[
"Cu",
"K",
"Rb"
] | 7 | A4B2C | CuK2Rb4 | K2 Rb4 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
6.82706066,
0,
0
],
[
0,
6.82706066,
0
],
[
-3.41353033,
-3.41353033,
11.53592725
]
] | agm001084506 | [
[
3.41353033,
3.41353033,
3.5225526039866604
],
[
1.5768533064160977e-16,
1.5768533064160977e-16,
8.013374646013341
],
[
0,
0,
0
],
[
3.413530295864696,
3.413530295864696,
8.015361940200698
],
[
3.41353033182152e-8,
3.41353033182152e-8,
3.5... | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"K",
"K",
"Cu",
"Rb",
"Rb",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.40715393,
0,
0
],
[
0,
-0.40715393,
0
],
[
0,
0,
-0.36756155
]
] | -8.860796 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00285362
],
[
0,
0,
-0.00285362
],
[
0,
0,
0
],
[
0,
0,
-0.00554609
],
[
0,
0,
0.00554609
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000012 | 5.500298 | pbe | true | f0b6ae1ec09147d5ffead907835d4497_139_K2Rb4Cu1 |
[
"Cu",
"K",
"Te"
] | 4 | A2BC | CuK2Te | K2 Cu1 Te1 | 3 | [
1,
1,
1
] | 3 | [
[
4.72260522,
0.36706139,
0
],
[
2.07775355,
4.25683854,
0
],
[
0,
0,
9.96786871
]
] | agm004362397 | [
[
3.4001793850000004,
2.311949965,
6.571222353600007
],
[
0,
0,
9.227966474849962
],
[
3.4001793850000004,
2.311949965,
3.30988682457765
],
[
0,
0,
5.810596121972382
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"K",
"K",
"Te"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-0.76495284,
0.00793596,
0
],
[
0.00793596,
-0.7712282,
0
],
[
0,
0,
-0.57028836
]
] | -10.066348 | [
0,
0,
0,
0
] | [
[
0,
0,
0.02184886
],
[
0,
0,
-0.00598388
],
[
0,
0,
-0.01191794
],
[
0,
0,
-0.00394704
]
] | 0 | 1.276061 | pbe | true | 78a6f00383eefb14b544263e80280dec_35_K2Cu1Te1 |
[
"Cu",
"La",
"Mg"
] | 13 | A11BC | CuLaMg11 | La1 Mg11 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
5.2580615,
-0.06847532,
2.19059025
],
[
2.49953789,
7.19053869,
1.04134637
],
[
-0.15870443,
-0.03423716,
7.78668114
]
] | agm005698568 | [
[
0,
0,
0
],
[
2.0973308933225168,
1.5717363599445269,
2.5039511873052303
],
[
5.501564066677483,
5.516089850055473,
8.51466657269477
],
[
4.502851084929427,
5.550327217646464,
3.50612832734678
],
[
3.0960438750705728,
1.537498992353537,
7.... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"La",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Cu"
] | 2023-11-16 06:57:59 | [
0.07692307692307693,
0.07692307692307693,
0.8461538461538461
] | [
[
0.41496566,
0.06801688,
-0.19936652
],
[
0.06801788,
0.63225746,
0.02833737
],
[
-0.19936652,
0.02833696,
0.81044495
]
] | -27.429034 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.000092,
-0.00155922,
0.00709969
],
[
0.000092,
0.00155922,
-0.00709969
],
[
-0.00497598,
0.00155922,
0.00506495
],
[
0.00497598,
-0.00155922,
-0.00506495
],
[
0.00004911,
-0.00043446,
0.00060234
],
[
... | 0.000024 | 6.25454 | pbe | true | 12e48eb3f17cb18557a56df37e9e8410_12_La1Mg11Cu1 |
[
"O",
"Pb",
"V"
] | 56 | A9B3C2 | O9Pb2V3 | V12 Pb8 O36 | 3 | [
1,
1,
1
] | 3 | [
[
7.52804609,
-0.00740108,
-0.04235195
],
[
1.91441385,
8.91327037,
-0.00936207
],
[
0.66693088,
4.2727963,
11.94286456
]
] | agm003275615 | [
[
3.612705996540814,
7.33267057465181,
11.387055949822456
],
[
2.1219395704352735,
3.5279194637462266,
6.493766770877707
],
[
7.482509231472111,
3.6509858195338314,
9.777126626318998
],
[
4.034768176114163,
9.952628889824274,
8.962126443008348
],
[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"V",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
... | 2023-11-16 06:57:59 | [
0.6428571428571429,
0.14285714285714285,
0.21428571428571427
] | [
[
1.4351593,
-0.01725837,
-0.23914538
],
[
-0.01725836,
1.116891,
-0.01477743
],
[
-0.23914547,
-0.0147772,
1.4573121
]
] | -395.532236 | [
0.033,
0.028,
0.023,
1.057,
0.023,
1.027,
1.027,
0.023,
1.057,
0.023,
0.028,
0.033,
-0.002,
-0.001,
0.004,
0.004,
0.004,
0.004,
-0.001,
-0.002,
-0.002,
-0.004,
-0.008,
-0.002,
-0.099,
-0.004,
0,
-0.008,
-0.004,
-0.01,
0,
-0.007,
-0.003,
-0.1,
-0.00... | [
[
-0.00336796,
0.00407918,
-0.00240951
],
[
0.00244328,
-0.00186732,
0.00008306
],
[
-0.00207682,
-0.0002713,
0.00065793
],
[
-0.00079798,
0.00082436,
-0.00251137
],
[
0.00045842,
0.00236511,
0.00124693
],
[
-0.00340829,
-0.0002... | 3.999963 | -0.000018 | pbe | true | 34c1e4407656a7d9de357d4ac7edfd68_2_V12Pb8O36 |
[
"Cu",
"La",
"Na"
] | 5 | A3BC | Cu3LaNa | Na1 La1 Cu3 | 3 | [
1,
1,
1
] | 3 | [
[
5.41403102,
0,
0
],
[
0,
5.41403102,
0
],
[
0,
0,
5.41403102
]
] | agm002546574 | [
[
2.70701551,
2.70701551,
2.70701551
],
[
0,
2.70701551,
0
],
[
0,
0,
2.70701551
],
[
2.70701551,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Na",
"Cu",
"Cu",
"Cu",
"La"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-2.3607168,
0,
0
],
[
0,
-2.3607168,
0
],
[
0,
0,
-2.3607168
]
] | -14.557962 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 1.999432 | pbe | true | 1cb503da2b35d331efe0e1290fd85b9b_221_Na1La1Cu3 |
[
"Cu",
"La",
"O"
] | 5 | A2B2C | CuLa2O2 | La2 Cu1 O2 | 3 | [
1,
1,
1
] | 3 | [
[
4.09781672,
0,
0
],
[
0,
4.09781672,
0
],
[
2.04890836,
2.04890836,
6.36840556
]
] | agm002938377 | [
[
4.09781672,
2.04890836,
3.18420278
],
[
2.04890836,
4.09781672,
3.18420278
],
[
0,
0,
0
],
[
2.04890836,
2.04890836,
1.9766588334217123
],
[
4.09781672,
4.09781672,
4.391746726578288
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"O",
"O",
"Cu",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.1377465,
0,
0
],
[
0,
0.1377465,
0
],
[
0,
0,
0.49178284
]
] | -35.194416 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00049051
],
[
0,
0,
-0.00049051
]
] | 0 | 2.114355 | pbe | true | dc5df3c9ae8db51088647c5e19f2a44a_139_La2Cu1O2 |
[
"Cu",
"La",
"Zn"
] | 7 | A4B2C | Cu2La4Zn | La4 Zn1 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.93614382,
-1e-8,
1.54216484
],
[
2.22716834,
4.40513802,
1.54216484
],
[
-0.05745938,
-0.03533481,
8.85477206
]
] | agm006009092 | [
[
0,
0,
0
],
[
5.293625617124914,
3.255359056946533,
9.068807753807384
],
[
1.8122271628750852,
1.114444143053467,
2.8702939861926158
],
[
6.224852589756279,
3.8280246610963715,
6.088130671616445
],
[
0.8810001902437212,
0.5417785389036279,
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Cu",
"Cu",
"La",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
[
-1.2352982,
-0.01005173,
0.05231765
],
[
-0.01005173,
-1.2251344,
0.03217313
],
[
0.05231765,
0.03217313,
-1.3864102
]
] | -29.797799 | [
0.001,
-0.021,
-0.021,
-0.141,
-0.141,
-0.064,
-0.064
] | [
[
0,
0,
0
],
[
0.00397767,
0.0024461,
-0.01273168
],
[
-0.00397767,
-0.0024461,
0.01273168
],
[
0.00026859,
0.00016517,
-0.00085969
],
[
-0.00026859,
-0.00016517,
0.00085969
],
[
0.00095903,
0.00058976,
-0.00306965
],
[
... | -0.879171 | 9.994227 | pbe | true | 69c360edee9c8720ee37f26f756071e9_166_La4Zn1Cu2 |
[
"Cu",
"Li",
"Nd"
] | 16 | A2BC | Cu2LiNd | Li4 Nd4 Cu8 | 3 | [
1,
1,
1
] | 3 | [
[
4.31425822,
0,
0
],
[
0,
7.14107831,
0
],
[
0,
0,
9.84280734
]
] | agm003628225 | [
[
1.078564555,
3.285842715351557,
0.8985962416911715
],
[
1.078564555,
6.856381870351557,
4.022807428308829
],
[
3.2356936650000003,
3.855235594648444,
8.944211098308829
],
[
3.2356936650000003,
0.2846964396484433,
5.819999911691172
],
[
3.23569366... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Li",
"Li",
"Li",
"Li",
"Nd",
"Nd",
"Nd",
"Nd",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-3.841553,
0,
0
],
[
0,
-3.8805625,
0
],
[
0,
0,
-3.532994
]
] | -61.249697 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00198113,
0.00068822
],
[
0,
-0.00198113,
-0.00068822
],
[
0,
0.00198113,
-0.00068822
],
[
0,
0.00198113,
0.00068822
],
[
0,
0.00119613,
0.00390853
],
[
0,
-0.00119613,
-0.00390853
],
[
0,
0.00119613,
... | -0 | 9.851161 | pbe | true | a2c61edf39dc47ab00f08ef511389e61_62_Li4Nd4Cu8 |
[
"Cu",
"Li",
"O"
] | 20 | A2B2C | Cu2LiO2 | Cu8 Li4 O8 | 3 | [
1,
1,
1
] | 3 | [
[
0,
-2.88564256,
0
],
[
-5.72753487,
0,
0
],
[
0,
0,
-12.60791494
]
] | mp-18162 | [
[
-2.1074171304379656,
-2.1642319199999998,
-0.912342766428738
],
[
-4.971184565437966,
-2.1642319199999998,
-5.391614703571262
],
[
-3.6201177395620343,
-0.72141064,
-11.695572173571263
],
[
-0.7563503045620344,
-0.72141064,
-7.216300236428738
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-11 19:45:36 | [
0.4,
0.2,
0.4
] | [
[
-4.41765369,
0,
0
],
[
0,
-6.86387471,
0
],
[
0,
0,
-14.03735784
]
] | -98.952963 | [
0.011,
0.011,
0.011,
0.011,
0.058,
0.058,
0.058,
0.058,
0.524,
0.524,
0.524,
0.524,
0.186,
0.186,
0.186,
0.186,
0.194,
0.194,
0.194,
0.194
] | [
[
0.01169837,
0,
0.01040566
],
[
0.01169837,
0,
-0.01040566
],
[
-0.01169837,
0,
-0.01040566
],
[
-0.01169837,
0,
0.01040566
],
[
-0.01388064,
0,
-0.02488694
],
[
-0.01388064,
0,
0.02488694
],
[
0.01388064,
0,
... | 3.892 | 4.211101 | pbe | true | 6e5d529a5afc5bb7bd6a7664101d5f2a_62_Li4Cu8O8 |
[
"Cu",
"Li",
"Rh"
] | 11 | A8B2C | Cu8LiRh2 | Li1 Cu8 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.0506607,
0.10481115,
-0.0784945
],
[
-0.19502475,
5.93777088,
-1.63841359
],
[
0.10749528,
0.08749167,
6.16118955
]
] | agm006030769 | [
[
2.02533035,
0.052405575,
-0.03924725
],
[
3.9340302755050067,
5.911643444899814,
2.667205578833861
],
[
4.014095948054409,
4.363292431924508,
4.731463755589314
],
[
1.9682251546310854,
4.066195958879693,
2.9735996193743217
],
[
2.0605453602377835... | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Li",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.09090909090909091,
0.18181818181818182
] | [
[
-8.311393,
0.23525827,
0.16980319
],
[
0.235259,
-8.395262,
0.05669263
],
[
0.16980372,
0.05669266,
-8.447051
]
] | -47.620225 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.0008383,
-0.01434654,
0.02251926
],
[
-0.00081387,
0.01760382,
-0.02007702
],
[
-0.00052571,
-0.02496111,
-0.01870224
],
[
0.000765,
-0.01479393,
0.0197233
],
[
-0.000765,
0.01479393,
-0.0197233
],
[
... | 0 | 7.88741 | pbe | true | 8f332a9785b5b46965f733d42b7e4338_65_Li1Cu8Rh2 |
[
"Cu",
"Li",
"Sb"
] | 4 | A2BC | CuLi2Sb | Li2 Cu1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.17604761,
3.17604761
],
[
3.17604761,
0,
3.17604761
],
[
3.17604761,
3.17604761,
0
]
] | agm002692531 | [
[
3.17604761,
3.17604761,
3.17604761
],
[
0,
0,
0
],
[
1.588023805,
1.588023805,
1.588023805
],
[
4.764071415,
4.764071415,
4.764071415
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Sb",
"Cu",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.380226,
0,
0
],
[
0,
-2.380226,
0
],
[
0,
0,
-2.380226
]
] | -13.188308 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.410411 | pbe | true | fdd818eb785c9f826a6821a1c03de005_225_Li2Cu1Sb1 |
[
"Cu",
"Li",
"Y"
] | 5 | A2B2C | CuLi2Y2 | Li2 Y2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.54258453,
0,
0
],
[
0,
3.54258453,
0
],
[
1.77129226,
1.77129226,
9.19780739
]
] | agm002929588 | [
[
1.7712922640924125,
1.7712922640924125,
1.6695631868704726
],
[
3.542584525907588,
3.542584525907588,
7.5282442031295265
],
[
0,
0,
0
],
[
3.5425845275000003,
1.7712922625,
4.598903695
],
[
1.7712922625,
3.5425845275000003,
4.598903695
... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Cu",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-1.7415901,
0,
0
],
[
0,
-1.7415901,
0
],
[
0,
0,
1.6803197
]
] | -20.475332 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00035207
],
[
0,
0,
0.00035207
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.733942 | pbe | true | ac2d5f350c8fc7f3854c9c40aadb3129_139_Li2Y2Cu1 |
[
"Cu",
"Li",
"Zn"
] | 9 | A4B4C | CuLi4Zn4 | Li4 Zn4 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
3.72043343,
0,
1.25995311
],
[
1.86021722,
5.78550007,
0.62997655
],
[
0.00444299,
0,
6.10976764
]
] | agm006049059 | [
[
1.2694505897650168,
3.943386954506881,
2.374411656451494
],
[
4.315643050234983,
1.8421131154931198,
5.625285643548506
],
[
3.1295520633484837,
1.8417544144887799,
3.004727960315057
],
[
2.455541576651516,
3.9437456555112202,
4.9949693396849435
],
[
... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Li",
"Li",
"Li",
"Li",
"Zn",
"Zn",
"Zn",
"Zn",
"Cu"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.4444444444444444,
0.4444444444444444
] | [
[
-0.38639256,
-8e-8,
0.1727586
],
[
-8e-8,
-0.89651996,
0
],
[
0.1727586,
0,
-0.83801377
]
] | -18.132901 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0008573,
0.0026727,
-0.00253147
],
[
-0.0008573,
-0.0026727,
0.00253147
],
[
0.0008573,
-0.0026727,
-0.00253147
],
[
-0.0008573,
0.0026727,
0.00253147
],
[
0,
0.00413024,
0
],
[
0,
-0.00413024,
0
],
[
0.00132483,... | -0.000008 | 3.153597 | pbe | true | 2b648494431a032c875427006249bba4_139_Li4Zn4Cu1 |
[
"Cu",
"Li",
"Zr"
] | 3 | ABC | CuLiZr | Li1 Zr1 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
5.80830098,
-0.18759723,
0.19893744
],
[
5.09351346,
2.7982057,
0.19723975
],
[
0.7147877,
0.17335002,
2.98076709
]
] | agm004418616 | [
[
10.769364959472403,
2.578919771829959,
0.42978145927002204
],
[
4.4013069342809406,
1.0553541988600186,
2.0454460564676733
],
[
7.347744686246657,
1.7602929893100225,
1.297893954262305
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Li",
"Zr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.4384153,
0.24038331,
-0.25491464
],
[
0.24038331,
-3.4567668,
-0.12806463
],
[
-0.25491464,
-0.12806463,
-3.4417253
]
] | -14.234626 | [
0,
0,
-0.001
] | [
[
0.00395104,
0.00094529,
-0.00100243
],
[
-0.00361709,
-0.00086539,
0.00091771
],
[
-0.00033395,
-0.0000799,
0.00008473
]
] | -0.001073 | 3.141467 | pbe | true | fb419446294ab9c3138d2e9e09a22920_107_Li1Zr1Cu1 |
[
"Cu",
"Li",
"Zr"
] | 10 | A2B2C | Cu2Li2Zr | Li4 Zr2 Cu4 | 3 | [
1,
1,
1
] | 3 | [
[
7.56730981,
0,
0
],
[
0,
7.56730981,
0
],
[
0,
0,
2.67242579
]
] | agm002987703 | [
[
2.524097375592968,
6.307752280592968,
0
],
[
6.307752280592968,
5.043212434407033,
0
],
[
5.043212434407033,
1.259557529407032,
0
],
[
1.259557529407032,
2.524097375592968,
0
],
[
0,
0,
0
],
[
3.783654905,
3.783654905,
0
... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Zr",
"Zr",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.04289484,
0,
0
],
[
0,
0.04289484,
0
],
[
0,
0,
0.4392232
]
] | -39.751771 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00050959,
-0.00050959,
0
],
[
-0.00050959,
0.00050959,
0
],
[
0.00050959,
0.00050959,
0
],
[
0.00050959,
-0.00050959,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00152837,
-0.00152837,
0
],
[
-0.00152837... | -0.000017 | 6.104666 | pbe | true | 8dc063d23e7e81cdeef8e27ce6a3dabe_127_Li4Zr2Cu4 |
[
"Cu",
"Mg",
"Se"
] | 13 | A6B6C | CuMg6Se6 | Mg6 Cu1 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
7.57236246,
0,
0
],
[
-3.78618123,
5.05950602,
0
],
[
0,
0,
7.78240504
]
] | agm005516020 | [
[
0,
0,
2.4709254294556606
],
[
0,
0,
5.31147961054434
],
[
3.7861812299999995,
2.1486933795902083,
0
],
[
-5.634725963722074e-18,
2.910812640409792,
0
],
[
3.7861811921381885,
1.8329515165430748,
3.89120252
],
[
3.786181211054208e-... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Cu",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.07692307692307693,
0.46153846153846156,
0.46153846153846156
] | [
[
0.06676285,
0,
0
],
[
0,
0.32275614,
0
],
[
0,
0,
0.22864535
]
] | -40.17214 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00159746
],
[
0,
0,
-0.00159746
],
[
0,
0.00437554,
0
],
[
0,
-0.00437554,
0
],
[
0,
-0.00397945,
0
],
[
0,
0.00397945,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00024559
],
[
0,
0,
... | -0.000022 | 5.658405 | pbe | true | 114f4610e01866b5cbd354580f964fe4_65_Mg6Cu1Se6 |
[
"Cu",
"Mg",
"Sr"
] | 4 | A2BC | CuMg2Sr | Sr1 Mg2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
5.54044348,
-0.24175124,
7e-8
],
[
1.71709972,
5.27318938,
7e-8
],
[
-3.62876937,
-2.51571752,
3.35531825
]
] | agm004161404 | [
[
2.770222855,
-0.1208748449999999,
1.677659195
],
[
0,
0,
0
],
[
3.6287716000000003,
2.51571907,
7e-8
],
[
0.8585509750000002,
2.636595465,
1.677659195
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Cu",
"Mg",
"Mg",
"Sr"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-1.0869327,
-0.19098473,
-5.6e-7
],
[
-0.19098473,
-0.9438529,
-3.9e-7
],
[
-5.6e-7,
-3.9e-7,
-0.81145096
]
] | -8.288742 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.34284 | pbe | true | 2ac6a845fb9ee79062d4234666b7888f_139_Sr1Mg2Cu1 |
[
"Cu",
"Mn",
"Pt"
] | 4 | A2BC | Cu2MnPt | Mn1 Cu2 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
4.59803229,
-0.07712118,
0.12986725
],
[
3.76107545,
2.6461595,
0.12986725
],
[
0.86523735,
0.26591689,
4.39924731
]
] | agm004167391 | [
[
0.8816177813287448,
0.27095115403514924,
4.344519876546075
],
[
6.90619338762779,
2.122508290268019,
3.5342728904011858
],
[
4.5975142586918825,
1.4129726147082333,
2.3315458341945368
],
[
2.316429473760505,
0.711917620298215,
1.1773814212608575
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Cu",
"Cu",
"Mn",
"Pt"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-4.9050775,
0.0430595,
-0.18601121
],
[
0.0430595,
-5.0319505,
-0.05716758
],
[
-0.18601187,
-0.05716778,
-4.622473
]
] | -23.806532 | [
0.081,
0.078,
3.685,
0.196
] | [
[
-0.00320252,
-0.00098424,
0.00636361
],
[
0.00103885,
0.00031927,
-0.00099948
],
[
0.00288925,
0.00088796,
-0.00304523
],
[
-0.00072558,
-0.000223,
-0.0023189
]
] | 4.156154 | 1.96784 | pbe | true | 771db41d3b7a892c526e316c43a941e6_8_Mn1Cu2Pt1 |
[
"Cu",
"Mn",
"Rh"
] | 4 | A2BC | CuMnRh2 | Mn1 Cu1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
2.67224155,
0.02738659,
0
],
[
-1.228762,
2.37313481,
0
],
[
0,
0,
8.72198776
]
] | agm003991856 | [
[
0,
0,
4.4264694932348085
],
[
0.721739775,
1.2002606999999998,
6.524279459893559
],
[
0,
0,
8.617272359932338
],
[
0.721739775,
1.2002606999999998,
2.236947999719415
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Mn",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-0.6532924,
0.5383524,
0
],
[
0.5383524,
-0.08172847,
0
],
[
0,
0,
-0.5177715
]
] | -27.165894 | [
0.073,
3.282,
0.162,
-0.334
] | [
[
0,
0,
-0.00712348
],
[
0,
0,
0.00164663
],
[
0,
0,
-0.0042622
],
[
0,
0,
0.00973905
]
] | 3.290942 | 5.636772 | pbe | true | 3f6a58db6aa87d2fa6e8f5a52b2351a0_35_Mn1Cu1Rh2 |
[
"Cu",
"Mo",
"Os"
] | 4 | A2BC | CuMo2Os | Cu1 Mo2 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
2.76657654,
0,
0
],
[
0,
3.93820308,
0
],
[
0,
0,
5.36335145
]
] | agm003817689 | [
[
1.38328827,
1.96910154,
4.0225135875
],
[
0,
0,
0.021972685487389
],
[
0,
0,
2.659703039512611
],
[
1.38328827,
1.96910154,
1.3408378625
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Mo",
"Mo",
"Os"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-3.434164,
0,
0
],
[
0,
-2.3670635,
0
],
[
0,
0,
-2.489962
]
] | -36.476004 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00173343
],
[
0,
0,
0.00173343
],
[
0,
0,
0
]
] | 0.000106 | 2.719488 | pbe | true | 6bc1af61cfd69f13d88e96d65dd51b24_47_Cu1Mo2Os1 |
[
"Cu",
"Mo",
"Ru"
] | 3 | ABC | CuMoRu | Cu1 Mo1 Ru1 | 3 | [
1,
1,
1
] | 3 | [
[
4.140613,
0,
0
],
[
2.0703065,
3.58587604,
0
],
[
2.0703065,
1.19529201,
3.38079635
]
] | agm004212334 | [
[
0,
0,
0
],
[
4.140613,
2.390584025,
1.690398175
],
[
6.2109195,
3.5858760375,
2.5355972624999996
]
] | [{"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": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Mo",
"Ru"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.9207401,
0,
0
],
[
0,
-2.9207401,
0
],
[
0,
0,
-2.9207401
]
] | -22.314938 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000121 | 3.182661 | pbe | true | 2e4aa77e28c1869a66ca0442ef165a3a_216_Cu1Mo1Ru1 |
[
"Cu",
"Mo",
"Tc"
] | 4 | A2BC | Cu2MoTc | Tc1 Cu2 Mo1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.00781455,
3.00781455
],
[
3.00781455,
0,
3.00781455
],
[
3.00781455,
3.00781455,
0
]
] | agm002667627 | [
[
0,
0,
0
],
[
3.00781455,
3.00781455,
3.00781455
],
[
1.503907275,
1.503907275,
1.503907275
],
[
4.511721825,
4.511721825,
4.511721825
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Mo",
"Tc",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-6.284288,
0,
0
],
[
0,
-6.284288,
0
],
[
0,
0,
-6.284288
]
] | -27.566944 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.394819 | pbe | true | 311f1f7dc86af84a4e25f0811ad52964_225_Tc1Cu2Mo1 |
[
"Cu",
"Mo",
"Sb"
] | 8 | A2BC | Cu2MoSb | Cu4 Sb2 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
7.12815482,
0,
0
],
[
0,
7.12815482,
0
],
[
3.56407741,
3.56407741,
2.64738488
]
] | agm002822366 | [
[
0,
0,
0
],
[
7.12815482,
3.56407741,
1.32369244
],
[
3.56407741,
3.56407741,
0
],
[
3.56407741,
7.12815482,
1.32369244
],
[
5.3386316237205484,
1.782038705,
0.66184622
],
[
1.7895231962794518,
5.346116115,
0.66184622
],
... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Sb",
"Sb",
"Mo",
"Mo",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-4.944452,
0,
0
],
[
0,
-4.944452,
0
],
[
0,
0,
-4.8577304
]
] | -42.181722 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01058115,
0,
0
],
[
-0.01058115,
0,
0
],
[
0,
-0.01058115,
0
],
[
0,
0.01058115,
0
]
] | 0 | 6.692561 | pbe | true | ef651d8dcdc3faefb8d37b9e9a85e1a5_122_Cu4Sb2Mo2 |
[
"Cu",
"Mo",
"Y"
] | 4 | A2BC | CuMo2Y | Y1 Cu1 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
5.64799669,
-0.00167141,
-0.0159108
],
[
-2.9958288,
4.78799323,
-0.0159108
],
[
0.52926085,
0.95514796,
2.60010747
]
] | agm004255379 | [
[
-1.233283975,
2.8715705949999997,
1.2920983350000002
],
[
0,
0,
0
],
[
1.3260839450000002,
2.3931609099999998,
-0.0159108
],
[
3.08862877,
0.476738275,
1.2920983350000002
]
] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Cu",
"Mo",
"Mo",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.183134,
0.00105091,
0.05473536
],
[
0.00105091,
-2.18182,
0.09877997
],
[
0.0547357,
0.09878058,
-2.3054833
]
] | -30.354463 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000173 | 4.035584 | pbe | true | 067852d332b56d3e6aa0e824653497c0_12_Y1Cu1Mo2 |
[
"Cu",
"N",
"Sn"
] | 6 | ABC | CuNSn | Cu2 Sn2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
3.49902963,
0.00622941,
0
],
[
10.49019895,
3.63094785,
0
],
[
0,
0,
21.98882619
]
] | agm2000058016 | [
[
5.631980935198708,
1.3354836039554248,
14.488826119149778
],
[
5.631980935612104,
1.3354833872198475,
7.500000070850223
],
[
10.869539858925457,
3.1466160246399917,
12.826666559738868
],
[
10.869539788875965,
3.1466160606379994,
9.162159630261133
],
... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Cu",
"Cu",
"Sn",
"Sn",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-0.29867214,
-0.00914597,
0
],
[
-0.009146,
-0.12812711,
0
],
[
0,
0,
-2.249115
]
] | -29.908663 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.02128479,
-0.00517272,
0.01795516
],
[
-0.02128479,
-0.00517272,
-0.01795516
],
[
0.01184987,
0.0031986,
0.00163615
],
[
0.01184987,
0.0031986,
-0.00163615
],
[
0.00943491,
0.00197412,
0.0038958
],
[
0.00943491,
0.00197412,... | 0 | 1.798383 | pbe | true | b9ac2b1ca0644cc2c1c2dceb56dc2e91_25_Cu2Sn2N2 |
[
"Cu",
"N",
"Th"
] | 6 | ABC | CuNTh | Th2 Cu2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
3.76785922,
0,
0
],
[
0,
3.76785922,
0
],
[
0,
0,
7.07008353
]
] | agm002291638 | [
[
1.88392961,
1.88392961,
0
],
[
1.88392961,
1.88392961,
3.535041765
],
[
0,
0,
5.3025626475
],
[
0,
0,
1.7675208825
],
[
1.88392961,
0,
3.535041765
],
[
0,
1.88392961,
0
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Cu",
"Cu",
"Th",
"Th",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.3355073,
0,
0
],
[
0,
1.3355073,
0
],
[
0,
0,
3.882341
]
] | -43.318653 | [
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 | 5.083801 | pbe | true | cecbc5e0637194a2dd6dc82cc80fe7d6_131_Th2Cu2N2 |
[
"Cu",
"N",
"W"
] | 5 | A2B2C | CuN2W2 | Cu1 W2 N2 | 3 | [
1,
1,
1
] | 3 | [
[
3.65162764,
0,
0
],
[
0,
3.65162764,
0
],
[
1.82581382,
1.82581382,
4.53110843
]
] | agm002934128 | [
[
0,
0,
0
],
[
1.82581382,
1.82581382,
1.2875823363887813
],
[
3.65162764,
3.65162764,
3.2435260936112185
],
[
3.65162764,
1.82581382,
2.265554215
],
[
1.82581382,
3.65162764,
2.265554215
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Cu",
"W",
"W",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-0.7781977,
0,
0
],
[
0,
-0.7781977,
0
],
[
0,
0,
1.9854078
]
] | -45.986757 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.03051801
],
[
0,
0,
-0.03051801
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.236415 | pbe | true | f05dd05b0a0e671e2b829156243c10b3_139_Cu1W2N2 |
[
"Cu",
"Nb",
"Ni"
] | 4 | A2BC | CuNbNi2 | Nb1 Cu1 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
3.04822049,
0,
0
],
[
0,
3.04822049,
0
],
[
0,
0,
5.61096835
]
] | agm001129715 | [
[
0,
0,
4.337217094446568
],
[
0,
0,
1.2737512555534325
],
[
1.524110245,
1.524110245,
2.805484175
],
[
1.524110245,
1.524110245,
0
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ni",
"Ni",
"Nb",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-10.9560585,
0,
0
],
[
0,
-10.9560585,
0
],
[
0,
0,
-5.887898
]
] | -26.000756 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.01181072
],
[
0,
0,
0.01181072
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.610066 | pbe | true | ac9549c498ebd4aaa799367d81c61fef_123_Nb1Cu1Ni2 |
[
"Cu",
"Nb",
"Ni"
] | 10 | A2B2C | CuNb2Ni2 | Nb4 Cu2 Ni4 | 3 | [
1,
1,
1
] | 3 | [
[
7.48737851,
0,
0
],
[
0,
7.48737851,
0
],
[
0,
0,
2.68792795
]
] | agm003003615 | [
[
0.9336883794977564,
4.6773776344977565,
1.343963975
],
[
4.6773776344977565,
6.553690130502244,
1.343963975
],
[
6.553690130502244,
2.8100008755022436,
1.343963975
],
[
2.8100008755022436,
0.9336883794977564,
1.343963975
],
[
2.4840242250405056,
... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ni",
"Ni",
"Ni",
"Ni",
"Nb",
"Nb",
"Nb",
"Nb",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-6.7245817,
0,
0
],
[
0,
-6.7245817,
0
],
[
0,
0,
-2.5696394
]
] | -70.013338 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00378521,
0.00378521,
0
],
[
0.00378521,
-0.00378521,
0
],
[
-0.00378521,
-0.00378521,
0
],
[
-0.00378521,
0.00378521,
0
],
[
-0.00847231,
-0.00847231,
0
],
[
-0.00847231,
0.00847231,
0
],
[
0.00847231,
0.008... | 0 | 6.674291 | pbe | true | 2b028e85cd0b4a1fb996ecb61f1c2fe8_127_Nb4Cu2Ni4 |
[
"Cu",
"Nb",
"S"
] | 28 | A4B2C | CuNb2S4 | Nb8 Cu4 S16 | 3 | [
1,
1,
1
] | 3 | [
[
3.36073419,
0,
0
],
[
0,
11.60062556,
0
],
[
0,
0,
13.28324965
]
] | agm005265628 | [
[
0.8401835475,
6.57825467426629,
1.0342894745650335
],
[
0.8401835475,
0.7779418942662903,
5.607335350434966
],
[
2.5205506425,
5.022370885733709,
12.248960175434966
],
[
2.5205506425,
10.822683665733708,
7.675914299565034
],
[
0.8401835475,
6... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Cu",
"Cu",
"Cu",
"Cu",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.98469627,
0,
0
],
[
0,
-1.1079208,
0
],
[
0,
0,
-1.0391756
]
] | -183.102396 | [
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,
0.00309273,
0.00077914
],
[
0,
0.00309273,
-0.00077914
],
[
0,
-0.00309273,
-0.00077914
],
[
0,
-0.00309273,
0.00077914
],
[
0,
0.00026237,
0.00221224
],
[
0,
0.00026237,
-0.00221224
],
[
0,
-0.00026237,
... | 0.000107 | 15.082379 | pbe | true | 85d9481e1fbd5c04b6555c8879ce0658_62_Nb8Cu4S16 |
[
"Cu",
"Nd",
"Ni"
] | 14 | A3B3C | CuNd3Ni3 | Nd6 Cu2 Ni6 | 3 | [
1,
1,
1
] | 3 | [
[
5.5598076,
0,
0
],
[
0,
8.32979477,
-0.00000581
],
[
0,
-4.16489235,
7.21381679
]
] | agm003546732 | [
[
4.1698557,
3.156969843817926,
4.582535989470718
],
[
4.1698557,
2.782717230318619,
0.4427423514886595
],
[
4.1698557,
6.555009990916583,
2.1885269011788484
],
[
1.3899519,
1.0079325761820737,
2.631274990529282
],
[
1.3899519,
1.38218518968138... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Cu",
"Cu",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
[
-4.3868065,
0,
0
],
[
0,
-4.011618,
-0.00001527
],
[
0,
0.00001527,
-4.011618
]
] | -71.81749 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00040894,
0.0041899
],
[
0,
-0.00342409,
-0.0024491
],
[
0,
0.00383303,
-0.0017408
],
[
0,
0.00040894,
-0.0041899
],
[
0,
0.00342409,
0.0024491
],
[
0,
-0.00383303,
0.0017408
],
[
0,
0,
0
],
[
... | -0 | 8.277303 | pbe | true | 46054d9df0c623b88d378558a9350a20_176_Nd6Cu2Ni6 |
[
"Cu",
"Nd",
"Tl"
] | 12 | A3B2C | Cu3Nd2Tl | Nd4 Tl2 Cu6 | 3 | [
1,
1,
1
] | 3 | [
[
5.83780742,
-0.4548524,
0
],
[
-0.68123842,
5.81573731,
0
],
[
-2.5782845,
-2.68044245,
7.92130299
]
] | agm003433610 | [
[
-0.34061921000000006,
2.9078686575000003,
3.960651495
],
[
3.937169861381899,
4.093170186996241,
0
],
[
2.9189037099999995,
-0.22742619750000004,
3.960651495
],
[
-1.3588853613819,
-1.412727726996241,
7.92130299
],
[
2.5782819217154995,
2.680... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Tl",
"Tl",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
-3.4851768,
-0.30688968,
0
],
[
-0.30688968,
-3.509033,
0
],
[
0,
0,
-3.2412124
]
] | -50.403196 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.0025922,
-0.00269491,
0
],
[
0,
0,
0
],
[
0.0025922,
0.00269491,
0
],
[
0,
0,
-0.00387007
],
[
0,
0,
0.00387007
],
[
-0.00026322,
0.00025319,
0.00687049
],
[
-0.00026322,
0.00025... | -0 | 9.45004 | pbe | true | 1522b3ac83a06cd3943feb1a76974d66_69_Nd4Tl2Cu6 |
[
"Cu",
"Nd",
"Zn"
] | 10 | A2B2C | CuNd2Zn2 | Nd4 Zn4 Cu2 | 3 | [
1,
1,
1
] | 3 | [
[
4.56457888,
0,
0
],
[
2.28228944,
5.07295616,
-0.27825774
],
[
2.28228944,
0.35508382,
9.7156485
]
] | agm003391272 | [
[
4.56458116228944,
1.6441652618616105,
3.179102323127019
],
[
6.846868297177106,
1.8030009219270506,
8.55275374865411
],
[
4.56457659771056,
3.7838747181383896,
6.258288436872982
],
[
2.2822894628228947,
3.6250390580729497,
0.8846370113458902
],
[
... | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Zn",
"Zn",
"Zn",
"Zn",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-1.0253204,
0,
0
],
[
0,
-0.9380531,
-0.08710497
],
[
0,
-0.08710603,
-1.0847808
]
] | -35.066965 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00140177,
-0.00480866
],
[
0,
-0.00097626,
0.00544293
],
[
0,
0.00140177,
0.00480866
],
[
0,
0.00097626,
-0.00544293
],
[
0,
-0.00125945,
-0.0040554
],
[
0,
0.00064718,
0.00300945
],
[
0,
0.00125945,
... | -0.000003 | 8.176608 | pbe | true | bf4058bac8dfc1a5c7a646c2a6090e24_12_Nd4Zn4Cu2 |
[
"Cu",
"Ni",
"Rb"
] | 5 | A3BC | CuNi3Rb | Rb1 Cu1 Ni3 | 3 | [
1,
1,
1
] | 3 | [
[
4.61011403,
0,
0
],
[
0,
4.61011403,
0
],
[
0,
0,
4.61011403
]
] | agm002552690 | [
[
0,
2.305057015,
0
],
[
0,
0,
2.305057015
],
[
2.305057015,
0,
0
],
[
2.305057015,
2.305057015,
2.305057015
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Ni",
"Ni",
"Ni",
"Cu",
"Rb"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
-5.5702534,
0,
0
],
[
0,
-5.5702534,
0
],
[
0,
0,
-5.5702534
]
] | -10.948959 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.079339 | pbe | true | 2803085b33d1194c6bb17fef43c80691_221_Rb1Cu1Ni3 |
[
"Cu",
"Ni",
"Re"
] | 4 | A2BC | CuNiRe2 | Cu1 Re2 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
2.63080323,
0,
0
],
[
0,
3.87942869,
0
],
[
0,
0,
5.25164382
]
] | agm004008021 | [
[
0,
0,
2.695609481747272
],
[
1.315401615,
1.939714345,
3.8718519730742216
],
[
0,
0,
5.248980028705182
],
[
1.315401615,
1.939714345,
1.312668118989763
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Ni",
"Re",
"Re"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-6.0354447,
0,
0
],
[
0,
-6.7463236,
0
],
[
0,
0,
-6.259877
]
] | -34.13749 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00556016
],
[
0,
0,
0.0052663
],
[
0,
0,
0.00329224
],
[
0,
0,
-0.00299839
]
] | 0 | 3.843035 | pbe | true | e1d227b365a562d439047f5e342ad6b7_25_Cu1Re2Ni1 |
[
"Cu",
"Ni",
"Rh"
] | 3 | ABC | CuNiRh | Cu1 Ni1 Rh1 | 3 | [
1,
1,
1
] | 3 | [
[
4.12488477,
0,
0
],
[
-2.06244238,
3.572255,
0
],
[
0,
0,
2.57315193
]
] | agm004008176 | [
[
0,
0,
0.3118398192293526
],
[
2.062442407291091,
1.19075165475915,
0.5354550074955672
],
[
-1.729109032304844e-8,
2.38150334524085,
1.7258571290065994
]
] | [{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Ni",
"Rh"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-9.305675,
0,
0
],
[
0,
-9.305675,
0
],
[
0,
0,
-7.9225507
]
] | -16.813729 | [
0.086,
0.688,
0.762
] | [
[
0,
0,
0.00616915
],
[
0,
0,
-0.00578573
],
[
0,
0,
-0.00038342
]
] | 1.490049 | 4.446993 | pbe | true | 1791d85c2ea8e52f6d7bbfba4bf8457e_156_Cu1Ni1Rh1 |
[
"Cu",
"Ni",
"Sb"
] | 3 | ABC | CuNiSb | Cu1 Ni1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
4.12600131,
0,
0
],
[
2.06300065,
3.57322195,
0
],
[
2.06300065,
1.19107398,
3.36886596
]
] | agm003159465 | [
[
0,
0,
0
],
[
4.126001305000001,
2.382147965,
1.68443298
],
[
6.189001957500001,
3.5732219475,
2.5266494699999997
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Sb",
"Cu",
"Ni"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-6.686054,
0,
0
],
[
0,
-6.686054,
0
],
[
0,
0,
-6.686054
]
] | -14.300198 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000172 | 2.419867 | pbe | true | b97d5519da51f16fd21905968b442e64_216_Cu1Ni1Sb1 |
[
"Cu",
"Ni",
"Zn"
] | 4 | A2BC | CuNi2Zn | Zn1 Cu1 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
4.83679137,
0.02551288,
0.04085667
],
[
2.27163205,
4.27023294,
-0.04085667
],
[
-3.07172345,
-2.94627439,
2.29801068
]
] | agm003177975 | [
[
0.0148446627964544,
0.008970891910822398,
6.423416599432574e-21
],
[
1.3674521966528255,
1.7301094710773128,
1.128577005
],
[
0.46760343461122256,
-0.8073966428747057,
2.29801068
],
[
2.6692880070237317,
-0.3806137271559724,
1.169433675
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ni",
"Ni",
"Zn",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-9.807209,
0.4434283,
-0.27742365
],
[
0.4434283,
-10.273005,
0.45906824
],
[
-0.27742365,
0.45906824,
-10.125944
]
] | -17.184043 | [
0,
0,
0,
0
] | [
[
-0.00827067,
-0.00499811,
0
],
[
0.00225065,
0.00136011,
0
],
[
-0.00039709,
-0.00023997,
0
],
[
0.00641711,
0.00387797,
0
]
] | 0.000016 | 3.635732 | pbe | true | 8b907eba5229e756307db59b5000decb_44_Zn1Cu1Ni2 |
[
"Cu",
"Ni",
"Zn"
] | 19 | A12B5C2 | Cu5Ni2Zn12 | Zn12 Cu5 Ni2 | 3 | [
1,
1,
1
] | 3 | [
[
7.12259261,
0,
0
],
[
-3.5612963,
5.86130497,
0.9345462
],
[
0,
-0.98264375,
6.07213986
]
] | agm003370021 | [
[
3.5612962734887925,
4.6946260204179,
1.469270429514189
],
[
-2.2259692346987356,
3.25316092125174,
5.305066862475129
],
[
2.2259692415372263,
3.25316092125174,
5.305066862475129
],
[
-1.4195981956340518,
4.098256978554429,
2.748690537552279
],
[
... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
0.2631578947368421,
0.10526315789473684,
0.631578947368421
] | [
[
-2.9082623,
0,
0
],
[
0,
-3.0804396,
0.07737963
],
[
0,
0.07737046,
-3.297841
]
] | -48.49959 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00187184,
0.00480069
],
[
-0.00055004,
-0.00116562,
-0.00677714
],
[
0.00055004,
-0.00116562,
-0.00677714
],
[
-0.00069052,
-0.00048402,
-0.00080369
],
[
0.00069052,
-0.00048402,
-0.00080369
],
[
0,
0.0041525,
-0.002... | 0 | 4.517765 | pbe | true | f24af98aef19c79decd57384cdfd5932_12_Zn12Cu5Ni2 |
[
"Cu",
"Np",
"Sn"
] | 9 | A4B3C2 | Cu4Np3Sn2 | Np3 Cu4 Sn2 | 3 | [
1,
1,
1
] | 3 | [
[
4.84437444,
0,
0
],
[
0,
6.56690692,
0
],
[
0,
-3.28345346,
5.68710822
]
] | agm002268333 | [
[
2.42218722,
-1.875091223748165,
3.2477532700670735
],
[
2.42218722,
3.75018244749633,
0
],
[
2.42218722,
1.408362236251835,
2.4393549499329263
],
[
0,
-3.283453483419355e-8,
3.7914054989570274
],
[
0,
3.2834534928345342,
1.895702721042972... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
"Np",
"Np",
"Np",
"Sn",
"Sn",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] | [
[
-3.6195362,
0,
0
],
[
0,
-3.5754573,
0
],
[
0,
0,
-3.5754573
]
] | -61.558217 | [
3.953,
3.953,
3.953,
-0.065,
-0.065,
-0.004,
0.02,
0.02,
0.02
] | [
[
0,
0.00131012,
-0.00226919
],
[
0,
-0.00262024,
0
],
[
0,
0.00131012,
0.00226919
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00131657,
-0.00228037
],
[
0,
0.00263314,
0
],
[
0,... | 12.771183 | 22.522243 | pbe | true | 08b676abdeec584e0e43777017992f63_189_Np3Cu4Sn2 |
[
"Cu",
"O",
"Pt"
] | 5 | A3BC | Cu3OPt | Cu3 Pt1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
4.6597463,
0,
0
],
[
0,
4.6597463,
0
],
[
0,
0,
4.6597463
]
] | agm002560676 | [
[
2.32987315,
2.32987315,
2.32987315
],
[
0,
2.32987315,
0
],
[
0,
0,
2.32987315
],
[
2.32987315,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"O",
"Cu",
"Cu",
"Cu",
"Pt"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
2.0323887,
0,
0
],
[
0,
2.0323887,
0
],
[
0,
0,
2.0323887
]
] | -16.776542 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00065 | 9.802184 | pbe | true | c6646b3a77840bee7a88ca1e5efafc80_221_Cu3Pt1O1 |
[
"Cu",
"O",
"Rh"
] | 11 | A7B2C2 | Cu2O7Rh2 | Cu2 Rh2 O7 | 3 | [
1,
1,
1
] | 3 | [
[
5.28862936,
-0.0018673,
-0.00213467
],
[
-0.39053119,
5.30179765,
-0.82521319
],
[
-0.39053119,
-1.52314953,
5.14490532
]
] | agm003317688 | [
[
1.8454796691028967,
1.0057755330173002,
1.149787044029007
],
[
2.6620873108971037,
2.7710052869826995,
3.167770415970993
],
[
-0.3905311899999999,
0.6517438981972605,
3.2424185797351734
],
[
4.89809817,
3.125036921802739,
1.0751388802648267
],
[
... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Rh",
"Rh",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] | [
[
0.71694404,
-0.02018181,
-0.02307154
],
[
-0.02018188,
0.77491736,
0.31251508
],
[
-0.02307161,
0.31251508,
0.8588074
]
] | -62.094437 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.01199719,
0.00461479,
0.00527556
],
[
0.01199719,
-0.00461479,
-0.00527556
],
[
0,
0.00206211,
-0.00180383
],
[
0,
-0.00206211,
0.00180383
],
[
-0.00084138,
-0.0001857,
0.00106645
],
[
0.00084138,
-0.00108167,
0.0000421... | 0.000001 | 8.526697 | pbe | true | 5a88578b2a0f91c4c1d716eb72d17dd5_12_Cu2Rh2O7 |
[
"Cu",
"O",
"S"
] | 5 | A3BC | Cu3OS | Cu3 S1 O1 | 3 | [
1,
1,
1
] | 3 | [
[
4.2649821,
0,
0
],
[
0,
4.2649821,
0
],
[
0,
0,
4.2649821
]
] | agm002563343 | [
[
0,
0,
0
],
[
2.13249105,
2.13249105,
2.13249105
],
[
0,
2.13249105,
0
],
[
0,
0,
2.13249105
],
[
2.13249105,
0,
0
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"S",
"O",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
-1.4287758,
0,
0
],
[
0,
-1.4287758,
0
],
[
0,
0,
-1.4287758
]
] | -19.366573 | [
-0.035,
-0.635,
-0.106,
-0.034,
-0.119
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -1.000004 | 3.942772 | pbe | true | 6acb76fd94072b6319a54a7752359b76_221_Cu3S1O1 |
[
"Cu",
"O",
"Tl"
] | 8 | A2BC | CuO2Tl | Tl2 Cu2 O4 | 3 | [
1,
1,
1
] | 3 | [
[
5.47116771,
0,
0
],
[
0,
5.67935411,
0.05811702
],
[
0,
2.83540937,
5.11377471
]
] | agm003260462 | [
[
4.1033757825,
4.357832111937212,
0.7940963955406116
],
[
1.3677919275,
4.1569313680627875,
4.377795334459388
],
[
1.3677919275,
7.045859750568042,
2.6419626653189066
],
[
4.1033757825,
1.4689037294319585,
2.529929064681094
],
[
0.0005636396974842... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Tl",
"Tl",
"Cu",
"Cu",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.12811409,
0,
0
],
[
0,
0.52905893,
-0.08876771
],
[
0,
-0.08876816,
-0.19575672
]
] | -37.497475 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00261349,
-0.00030233
],
[
0,
-0.00261349,
0.00030233
],
[
0,
0.01250428,
0.00612346
],
[
0,
-0.01250428,
-0.00612346
],
[
-0.00049329,
-0.0020158,
-0.00163057
],
[
0.00049329,
0.0020158,
0.00163057
],
[
-0.00... | -0.000004 | -0.087746 | pbe | true | 3ac57e472d590df47a697bf10e6689ac_11_Tl2Cu2O4 |
[
"Cu",
"Os",
"Pt"
] | 3 | ABC | CuOsPt | Cu1 Os1 Pt1 | 3 | [
1,
1,
1
] | 3 | [
[
4.32836903,
0,
0
],
[
-2.16418451,
3.74847753,
0
],
[
0,
0,
2.6422674
]
] | agm003987238 | [
[
0,
0,
2.259574019822172
],
[
2.164184538308512,
1.249492497505075,
0.857158625836632
],
[
-1.8308511893047736e-8,
2.498985032494925,
2.1678021543411963
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Cu",
"Os",
"Pt"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-3.563641,
0,
0
],
[
0,
-3.563641,
0
],
[
0,
0,
-4.954175
]
] | -20.261468 | [
0.1,
0.815,
0.246
] | [
[
0,
0,
0.00322299
],
[
0,
0,
-0.00213743
],
[
0,
0,
-0.00108556
]
] | 1.182394 | 4.41652 | pbe | true | 7c8866fc37789d45bc1545c1c663c937_156_Cu1Os1Pt1 |
[
"Cu",
"Os",
"Sc"
] | 4 | A2BC | CuOs2Sc | Sc1 Cu1 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
4.05966284,
0,
0
],
[
0,
3.84014555,
0
],
[
0,
0,
3.84014555
]
] | agm004191690 | [
[
2.02983142,
0,
1.920072775
],
[
0,
0,
0
],
[
0,
1.920072775,
1.920072775
],
[
2.02983142,
1.920072775,
0
]
] | [{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Os",
"Os",
"Sc"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
-2.3355746,
0,
0
],
[
0,
-3.325676,
0
],
[
0,
0,
-3.325676
]
] | -32.618662 | [
0,
-0.003,
-0.003,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.005907 | 6.171079 | pbe | true | 068452fca2cdddd9a5a445cc44877bfe_123_Sc1Cu1Os2 |
[
"Cu",
"Os",
"Si"
] | 10 | A2B2C | CuOs2Si2 | Si4 Cu2 Os4 | 3 | [
1,
1,
1
] | 3 | [
[
6.94339875,
0,
0
],
[
0,
6.94339875,
0
],
[
0,
0,
2.83182882
]
] | agm003017611 | [
[
2.46265995015045,
5.93435932515045,
0
],
[
5.93435932515045,
4.48073879984955,
0
],
[
4.48073879984955,
1.00903942484955,
0
],
[
1.00903942484955,
2.46265995015045,
0
],
[
1.0514567172472875,
4.523156092247287,
1.41591441
],
[
4.5... | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Si",
"Si",
"Si",
"Si",
"Os",
"Os",
"Os",
"Os",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.90597016,
0,
0
],
[
0,
0.90597016,
0
],
[
0,
0,
-9.97696
]
] | -75.832743 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.01409877,
-0.01409877,
0
],
[
-0.01409877,
0.01409877,
0
],
[
0.01409877,
0.01409877,
0
],
[
0.01409877,
-0.01409877,
0
],
[
0.00581578,
0.00581578,
0
],
[
0.00581578,
-0.00581578,
0
],
[
-0.00581578,
-0.005... | 0 | 4.293317 | pbe | true | 777a495e4fb16409c285a3e13cc7a448_127_Si4Cu2Os4 |
[
"Cu",
"Os",
"Tc"
] | 6 | A4BC | Cu4OsTc | Cu4 Tc1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.34385337,
3.34385337
],
[
3.34385337,
0,
3.34385337
],
[
3.34385337,
3.34385337,
0
]
] | agm005456492 | [
[
2.508435409984647,
4.1792713634538865,
4.1792713634538865
],
[
4.1792713634538865,
4.1792713634538865,
2.508435409984647
],
[
4.1792713634538865,
2.508435409984647,
4.1792713634538865
],
[
2.508435409984647,
2.508435409984647,
2.508435409984647
],
[
... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Tc",
"Os"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
-8.229543,
0,
0
],
[
0,
-8.229543,
0
],
[
0,
0,
-8.229543
]
] | -36.205818 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00070368,
-0.00070368,
-0.00070368
],
[
-0.00070368,
-0.00070368,
0.00070368
],
[
-0.00070368,
0.00070368,
-0.00070368
],
[
0.00070368,
0.00070368,
0.00070368
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 | 4.459551 | pbe | true | 1168f5a485a563c17da377e2d920915b_216_Cu4Tc1Os1 |
[
"Cu",
"Os",
"Tl"
] | 4 | A2BC | CuOsTl2 | Tl2 Cu1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
4.75939375,
0.38286888,
-0.55513221
],
[
-1.2815136,
4.59958045,
-0.55513221
],
[
0.33584636,
0.48113719,
3.21726439
]
] | agm004208598 | [
[
2.547620055,
0.43200303500000004,
1.33106609
],
[
-0.47283362,
2.5403588200000002,
1.33106609
],
[
0,
0,
0
],
[
1.738940075,
2.4912246650000003,
-0.55513221
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Cu",
"Os",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-2.7051187,
0.08471052,
-0.00257264
],
[
0.08471052,
-2.6428916,
-0.00368559
],
[
-0.00257291,
-0.00368598,
-2.947466
]
] | -16.771228 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000052 | 2.241278 | pbe | true | 263f7bf0cb8fe3cccd08a70f5a0e791b_65_Tl2Cu1Os1 |
[
"Cu",
"Os",
"Y"
] | 4 | A2BC | CuOsY2 | Y2 Cu1 Os1 | 3 | [
1,
1,
1
] | 3 | [
[
5.15433496,
-1.59927717,
-2.98061122
],
[
-1.37949566,
5.21745609,
2.98061122
],
[
-3.61463619,
-0.00708767,
4.99432223
]
] | agm005281482 | [
[
3.898380567746944,
-0.28894230121682724,
-0.9750268671452964
],
[
-3.738177457746944,
3.900033551216827,
5.9693490971452965
],
[
0,
0,
0
],
[
-2.4970659250000002,
2.60518421,
3.987466725
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Cu",
"Os"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-1.9602305,
1.3986439,
-1.1400076
],
[
1.3986439,
-2.0788345,
1.1893678
],
[
-1.1400076,
1.1893678,
-3.0899704
]
] | -24.511839 | [
0,
0,
0,
0
] | [
[
0.00225321,
-0.00235077,
-0.00359806
],
[
-0.00225321,
0.00235077,
0.00359806
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000109 | 3.405309 | pbe | true | 0771b8fc6a8f74958b827ae05c44338b_71_Y2Cu1Os1 |
[
"Cu",
"P",
"Si"
] | 4 | A2BC | CuPSi2 | Cu1 Si2 P1 | 3 | [
1,
1,
1
] | 3 | [
[
3.12261929,
0,
0
],
[
0,
3.12261929,
0
],
[
0,
0,
5.72682864
]
] | agm003789718 | [
[
1.561309645,
1.561309645,
1.43170716
],
[
1.561309645,
1.561309645,
4.29512148
],
[
0,
0,
0.0009185833138559999
],
[
0,
0,
2.862495736686144
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Cu",
"P",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-2.6318357,
0,
0
],
[
0,
-2.6318357,
0
],
[
0,
0,
-2.6053407
]
] | -18.675385 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00742658
],
[
0,
0,
0.00742658
]
] | 0 | 0.733847 | pbe | true | 8b5403d200ccb4eda9c142f90c420005_123_Cu1Si2P1 |
[
"Co",
"Cu",
"Li",
"O"
] | 22 | A12B5C4D | Co5CuLi4O12 | Li4 Co5 Cu1 O12 | 4 | [
1,
1,
1
] | 3 | [
[
4.90620528,
-0.02787241,
0.18492038
],
[
-2.46493533,
4.24213636,
0.18492038
],
[
0.43943476,
0.75857816,
9.87177172
]
] | agm003228233 | [
[
0.5162213210635197,
3.762848697505643,
7.5693830791077374
],
[
-0.12665468696867632,
2.6530782746885597,
2.6722294008922614
],
[
3.0073593969686767,
2.31976383531144,
7.5693830791077374
],
[
2.3644833889364802,
1.2099934124943563,
2.6722294008922614
],... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Li",
"Li",
"Li",
"Li",
"Co",
"Co",
"Co",
"Co",
"Co",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.22727272727272727,
0.045454545454545456,
0.18181818181818182,
0.5454545454545454
] | [
[
1.0189327,
0.0554074,
0.01323348
],
[
0.0554074,
1.0824834,
0.02284441
],
[
0.01323345,
0.02284436,
1.391118
]
] | -122.431443 | [
0.002,
0.002,
0.002,
0.002,
0.004,
-0.01,
-0.01,
0.004,
1.097,
0.412,
0.113,
0.113,
-0.019,
-0.019,
-0.019,
-0.008,
-0.019,
0.113,
0.018,
0.113,
0.018,
-0.008
] | [
[
-0.00032404,
-0.0035518,
-0.00007385
],
[
0.00291988,
0.00204806,
0.00007385
],
[
-0.00291988,
-0.00204806,
-0.00007385
],
[
0.00032404,
0.0035518,
0.00007385
],
[
-0.00173886,
0.0010073,
0
],
[
0.00293087,
-0.00169782,
0
... | 1.979679 | 4.762415 | pbe | true | b623c125608569fa20ca51d859e1db6a_12_Li4Co5Cu1O12 |
[
"Cu",
"P",
"Ti"
] | 9 | ABC | CuPTi | Ti3 Cu3 P3 | 3 | [
1,
1,
1
] | 3 | [
[
3.5616391,
0,
0
],
[
0,
6.2317583,
0
],
[
0,
-3.11587915,
5.396861
]
] | agm002233759 | [
[
1.78081955,
0,
0
],
[
0,
-3.115879158346494e-8,
3.5979073513228705
],
[
0,
3.1158791811587916,
1.79895364867713
],
[
0,
-0.7942690033968319,
1.37571426925888
],
[
0,
2.321610146603168,
4.02114673074112
],
[
0,
1.58853800679366... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"P",
"Cu",
"Cu",
"Cu",
"Ti",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-9.006388,
0,
0
],
[
0,
-0.5912818,
0
],
[
0,
0,
-0.5912818
]
] | -58.323271 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.01631369,
-0.02825615
],
[
0,
0.01631369,
0.02825615
],
[
0,
-0.03262739,
0
],
[
0,
0.0376928,
0
],
[
0,
-0.0188464,
-0.03264293
],
[
0,
... | 0 | 4.702506 | pbe | true | f059f73c83609b1fb39c45e804b68081_189_Ti3Cu3P3 |
[
"Cu",
"P",
"V"
] | 5 | A3BC | CuPV3 | V3 Cu1 P1 | 3 | [
1,
1,
1
] | 3 | [
[
4.34870663,
0,
0
],
[
0,
4.34870663,
0
],
[
0,
0,
4.34870663
]
] | agm002570697 | [
[
2.174353315,
2.174353315,
2.174353315
],
[
0,
0,
0
],
[
0,
2.174353315,
0
],
[
0,
0,
2.174353315
],
[
2.174353315,
0,
0
]
] | [{"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"Cu",
"V",
"V",
"V"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.44134974,
0,
0
],
[
0,
0.44134974,
0
],
[
0,
0,
0.44134974
]
] | -31.039437 | [
-0.01,
0.009,
0.25,
0.25,
0.25
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.83435 | 7.083399 | pbe | true | 6c8b3169f874bfb787e399420f28bb96_221_V3Cu1P1 |
[
"Co",
"Ga",
"Ge",
"O"
] | 20 | A6B2CD | CoGa2GeO6 | Ga4 Co2 Ge2 O12 | 4 | [
1,
1,
1
] | 3 | [
[
5.16125016,
-0.38172765,
-0.39614713
],
[
1.17841293,
6.41535625,
0.21219211
],
[
1.17841293,
-0.02571505,
6.41881297
]
] | agm004947117 | [
[
2.683854256887153,
4.941887917065096,
3.8642249021872663
],
[
2.2535966831128467,
2.5203599560716756,
1.3512255472436754
],
[
4.834221763112846,
1.0660256329349034,
2.370633047812734
],
[
5.2644793368871525,
3.487553593928325,
4.883632402756325
],
[
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Ga",
"Ga",
"Co",
"Co",
"Ge",
"Ge",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.1,
0.2,
0.1,
0.6
] | [
[
0.70370024,
0.05332415,
0.05533843
],
[
0.0533242,
0.74074525,
0.08832301
],
[
0.05533848,
0.08832301,
0.74729645
]
] | -123.337101 | [
0.006,
0.006,
0.006,
0.006,
2.718,
2.718,
0.003,
0.003,
0.065,
0.065,
0.065,
0.065,
0.035,
0.035,
0.035,
0.035,
0.005,
0.005,
0.005,
0.005
] | [
[
-0.00326859,
-0.00339562,
-0.00186164
],
[
0.00326859,
0.00173451,
0.00346228
],
[
0.00326859,
0.00339562,
0.00186164
],
[
-0.00326859,
-0.00173451,
-0.00346228
],
[
0,
0.0001195,
-0.00011515
],
[
0,
-0.0001195,
0.00011515... | 6.004812 | -0.008739 | pbe | true | b2ac53bdd545484f4a6a611ae409505c_15_Ga4Co2Ge2O12 |
[
"Cu",
"Pa",
"Zn"
] | 14 | A8B3C3 | Cu8Pa3Zn3 | Pa3 Zn3 Cu8 | 3 | [
1,
1,
1
] | 3 | [
[
4.11058355,
-1e-8,
1.1257616
],
[
1.5045822,
7.27929522,
2.57372851
],
[
0.06447392,
0.72796383,
7.83210818
]
] | agm005681277 | [
[
2.839819835,
4.00362952,
5.765799145
],
[
3.5707555247009846,
1.7007657560485894,
3.0968772965405194
],
[
2.1088841452990157,
6.3064932839514105,
8.43472099345948
],
[
2.055291775,
-5e-9,
0.5628808
],
[
5.3432592944824355,
6.0423400991135745,... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Pa",
"Pa",
"Pa",
"Zn",
"Zn",
"Zn",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.21428571428571427,
0.21428571428571427
] | [
[
-5.2870097,
-0.0372906,
0.01311631
],
[
-0.0372906,
-5.3870516,
0.13616273
],
[
0.01311631,
0.13616273,
-5.331306
]
] | -65.790843 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00052591,
-0.0016569,
-0.00192028
],
[
-0.00052591,
0.0016569,
0.00192028
],
[
0,
0,
0
],
[
-0.00004847,
-0.00022052,
0.000177
],
[
0.00004847,
0.00022052,
-0.000177
],
[
-0.00211373,
0.00471568,... | 0.000111 | 14.053717 | pbe | true | 845fdab6d6e3fb7f2e50137d58ecb3ca_71_Pa3Zn3Cu8 |
[
"Cu",
"Pd",
"Pu"
] | 13 | A6B6C | Cu6Pd6Pu | Pu1 Cu6 Pd6 | 3 | [
1,
1,
1
] | 3 | [
[
4.6475044,
-1e-8,
1.85760478
],
[
2.32899859,
6.19908777,
0.91567623
],
[
0.02374604,
-0.16251808,
6.68314369
]
] | agm006096309 | [
[
0,
0,
0
],
[
1.164499295,
3.099543885,
0.457838115
],
[
3.488251495,
3.09954388,
1.386640505
],
[
0.01187302,
-0.08125904,
3.341571845
],
[
2.33562522,
-0.081259045,
4.270374235
],
[
4.103263645899094,
4.682715673615864,
3... | [{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Pu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] | [
[
-5.4574046,
-0.08759676,
0.00171925
],
[
-0.08759676,
-5.47301,
0.21915695
],
[
0.00171925,
0.21915695,
-5.46102
]
] | -73.240621 | [
4.977,
0.004,
0.004,
0.004,
0.004,
0.001,
0.001,
-0.029,
-0.029,
-0.02,
-0.02,
-0.047,
-0.047
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00132467,
0.00365559,
-0.00331417
],
[
-0.00132467,
-0.00365559,
0.00331417
],
[
0.00039255,
-0.00103264,
-0.00098211
],
... | 4.989634 | 19.756124 | pbe | true | f7a0413df9f29aebb4bb383bfdfa0676_71_Pu1Cu6Pd6 |
[
"Cu",
"Pd",
"Sn"
] | 10 | A2B2C | Cu2Pd2Sn | Cu4 Sn2 Pd4 | 3 | [
1,
1,
1
] | 3 | [
[
6.96911162,
0,
0
],
[
0,
6.96911162,
0
],
[
0,
0,
3.22095674
]
] | agm002973435 | [
[
2.6122298784088813,
6.096785688408882,
0
],
[
6.096785688408882,
4.356881741591118,
0
],
[
4.356881741591118,
0.8723259315911184,
0
],
[
0.8723259315911184,
2.6122298784088813,
0
],
[
0,
0,
0
],
[
3.48455581,
3.48455581,
0... | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Cu",
"Cu",
"Cu",
"Cu",
"Sn",
"Sn",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
-3.5853007,
0,
0
],
[
0,
-3.5853007,
0
],
[
0,
0,
-2.1021752
]
] | -46.618663 | [
0,
0,
0,
0,
0,
0,
0.001,
-0.001,
0.001,
-0.001
] | [
[
-0.00456689,
-0.00456689,
0
],
[
-0.00456689,
0.00456689,
0
],
[
0.00456689,
0.00456689,
0
],
[
0.00456689,
-0.00456689,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01847485,
-0.01847485,
0
],
[
-0.01847485... | 0 | 2.44 | pbe | true | 36b492b1d6447f68fcccaab7fafbf2bc_127_Cu4Sn2Pd4 |
[
"Cu",
"Pd",
"Y"
] | 4 | A2BC | CuPd2Y | Y1 Cu1 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
3.93714363,
0,
0
],
[
0,
4.13908891,
0
],
[
0,
0,
4.13908891
]
] | agm002371115 | [
[
0,
0,
0
],
[
0,
2.069544455,
2.069544455
],
[
1.968571815,
0,
2.069544455
],
[
1.968571815,
2.069544455,
0
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Cu",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
21.69286,
0,
0
],
[
0,
22.43758,
0
],
[
0,
0,
22.43758
]
] | -23.461899 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.561277 | pbe | true | b32573908a43e2193e2b54c9a05562d2_123_Y1Cu1Pd2 |
[
"Cu",
"Pd",
"Tm"
] | 19 | A12B6C | CuPd6Tm12 | Tm12 Cu1 Pd6 | 3 | [
1,
1,
1
] | 3 | [
[
8.15626107,
-0.13493567,
-0.16164965
],
[
-1.36989263,
8.04152948,
-0.16164965
],
[
-1.36989264,
-1.59602072,
7.88321285
]
] | agm003690236 | [
[
5.32452341283074,
3.905019693168653,
3.16705307858056
],
[
1.5831073980441464,
5.629598038380937,
4.40810054982756
],
[
3.0526674981588915,
2.0698263384047277,
6.326688995629185
],
[
0.09195238716925826,
2.4055533968313454,
4.39286047141944
],
[
... | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Cu",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.05263157894736842,
0.3157894736842105,
0.631578947368421
] | [
[
-0.53361017,
-0.02569793,
-0.03078544
],
[
-0.02569788,
-0.54149306,
-0.03586724
],
[
-0.03078549,
-0.0358672,
-0.55452126
]
] | -98.112876 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00033778,
0.00011064,
0.00323447
],
[
0.00307488,
0.00081335,
0.00068684
],
[
0.00005815,
0.00311975,
0.00092299
],
[
-0.00033778,
-0.00011064,
-0.00323447
],
[
-0.00307488,
-0.00081335,
-0.00068684
],
[
-0.00005815,
-0.0031... | 0.000033 | 16.775887 | pbe | true | 853d80162ac236cd58f0e0f2422d4219_148_Tm12Cu1Pd6 |